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a tool for identifying drug-targetable redox-active disulphides

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Ectonucleotide pyrophosphatase/phosphodiesterase 2

Intramolecular
Cysteine 367 and cysteine 469
Cysteine 771 and cysteine 781
Cysteine 569 and cysteine 648
Cysteine 108 and cysteine 138
Cysteine 59 and cysteine 76
Cysteine 74 and cysteine 87
Cysteine 567 and cysteine 663
Cysteine 414 and cysteine 802
Cysteine 157 and cysteine 351
Cysteine 103 and cysteine 120
More...
Cysteine 80 and cysteine 86
Cysteine 149 and cysteine 195
Cysteine 63 and cysteine 94
Cysteine 124 and cysteine 130
Cysteine 59 and cysteine 87
Cysteine 118 and cysteine 131
Cysteine 76 and cysteine 87
Cysteine 59 and cysteine 94
Cysteine 103 and cysteine 138
Cysteine 103 and cysteine 131
Cysteine 59 and cysteine 74
Cysteine 59 and cysteine 63
Cysteine 120 and cysteine 131
Cysteine 120 and cysteine 138
Cysteine 103 and cysteine 108
Cysteine 74 and cysteine 76
Cysteine 76 and cysteine 94
Cysteine 103 and cysteine 124
Cysteine 59 and cysteine 80
Cysteine 103 and cysteine 118
Cysteine 59 and cysteine 86
Cysteine 63 and cysteine 76
Cysteine 108 and cysteine 120
Cysteine 76 and cysteine 80
Cysteine 118 and cysteine 120
Cysteine 120 and cysteine 124
Cysteine 103 and cysteine 130
Cysteine 124 and cysteine 138
Cysteine 80 and cysteine 87
Cysteine 86 and cysteine 87
A redox-regulated disulphide may form within Ectonucleotide pyrophosphatase/phosphodiesterase 2 between cysteines 367 and 469.

Details

Redox score ?
87
PDB code
6w35
Structure name
a new autotaxin inhibitor for the treatment of idiopathic pulmonary fibrosis: a clinical candidate discovered using dna-encoded chemistry
Structure deposition date
2020-03-09
Thiol separation (Å)
2
Half-sphere exposure sum ?
40
Minimum pKa ?
nan
% buried
nan
Peptide accession
K7CID1
Residue number A
367
Residue number B
469
Peptide name
Ectonucleotide pyrophosphatase/phosphodiesterase 2

Ligandability

Cysteine 367 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

Cysteine 469 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Ectonucleotide pyrophosphatase/phosphodiesterase 2 between cysteines 771 and 781.

Details

Redox score ?
87
PDB code
6w35
Structure name
a new autotaxin inhibitor for the treatment of idiopathic pulmonary fibrosis: a clinical candidate discovered using dna-encoded chemistry
Structure deposition date
2020-03-09
Thiol separation (Å)
2
Half-sphere exposure sum ?
55
Minimum pKa ?
nan
% buried
nan
Peptide accession
K7CID1
Residue number A
771
Residue number B
781
Peptide name
Ectonucleotide pyrophosphatase/phosphodiesterase 2

Ligandability

Cysteine 771 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

Cysteine 781 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Ectonucleotide pyrophosphatase/phosphodiesterase 2 between cysteines 569 and 648.

Details

Redox score ?
86
PDB code
6w35
Structure name
a new autotaxin inhibitor for the treatment of idiopathic pulmonary fibrosis: a clinical candidate discovered using dna-encoded chemistry
Structure deposition date
2020-03-09
Thiol separation (Å)
2
Half-sphere exposure sum ?
53
Minimum pKa ?
nan
% buried
nan
Peptide accession
K7CID1
Residue number A
569
Residue number B
648
Peptide name
Ectonucleotide pyrophosphatase/phosphodiesterase 2

Ligandability

Cysteine 569 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

Cysteine 648 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Ectonucleotide pyrophosphatase/phosphodiesterase 2 between cysteines 108 and 138.

Details

Redox score ?
86
PDB code
6w35
Structure name
a new autotaxin inhibitor for the treatment of idiopathic pulmonary fibrosis: a clinical candidate discovered using dna-encoded chemistry
Structure deposition date
2020-03-09
Thiol separation (Å)
2
Half-sphere exposure sum ?
53
Minimum pKa ?
nan
% buried
nan
Peptide accession
K7CID1
Residue number A
108
Residue number B
138
Peptide name
Ectonucleotide pyrophosphatase/phosphodiesterase 2

Ligandability

Cysteine 108 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

Cysteine 138 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Ectonucleotide pyrophosphatase/phosphodiesterase 2 between cysteines 59 and 76.

Details

Redox score ?
86
PDB code
6w35
Structure name
a new autotaxin inhibitor for the treatment of idiopathic pulmonary fibrosis: a clinical candidate discovered using dna-encoded chemistry
Structure deposition date
2020-03-09
Thiol separation (Å)
2
Half-sphere exposure sum ?
62
Minimum pKa ?
nan
% buried
nan
Peptide accession
K7CID1
Residue number A
59
Residue number B
76
Peptide name
Ectonucleotide pyrophosphatase/phosphodiesterase 2

Ligandability

Cysteine 59 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

Cysteine 76 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Ectonucleotide pyrophosphatase/phosphodiesterase 2 between cysteines 74 and 87.

Details

Redox score ?
86
PDB code
6w35
Structure name
a new autotaxin inhibitor for the treatment of idiopathic pulmonary fibrosis: a clinical candidate discovered using dna-encoded chemistry
Structure deposition date
2020-03-09
Thiol separation (Å)
2
Half-sphere exposure sum ?
55
Minimum pKa ?
nan
% buried
nan
Peptide accession
K7CID1
Residue number A
74
Residue number B
87
Peptide name
Ectonucleotide pyrophosphatase/phosphodiesterase 2

Ligandability

Cysteine 74 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

Cysteine 87 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Ectonucleotide pyrophosphatase/phosphodiesterase 2 between cysteines 567 and 663.

Details

Redox score ?
85
PDB code
6w35
Structure name
a new autotaxin inhibitor for the treatment of idiopathic pulmonary fibrosis: a clinical candidate discovered using dna-encoded chemistry
Structure deposition date
2020-03-09
Thiol separation (Å)
2
Half-sphere exposure sum ?
63
Minimum pKa ?
nan
% buried
nan
Peptide accession
K7CID1
Residue number A
567
Residue number B
663
Peptide name
Ectonucleotide pyrophosphatase/phosphodiesterase 2

Ligandability

Cysteine 567 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

Cysteine 663 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Ectonucleotide pyrophosphatase/phosphodiesterase 2 between cysteines 414 and 802.

Details

Redox score ?
85
PDB code
6w35
Structure name
a new autotaxin inhibitor for the treatment of idiopathic pulmonary fibrosis: a clinical candidate discovered using dna-encoded chemistry
Structure deposition date
2020-03-09
Thiol separation (Å)
2
Half-sphere exposure sum ?
51
Minimum pKa ?
nan
% buried
nan
Peptide accession
K7CID1
Residue number A
414
Residue number B
802
Peptide name
Ectonucleotide pyrophosphatase/phosphodiesterase 2

Ligandability

Cysteine 414 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

Cysteine 802 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Ectonucleotide pyrophosphatase/phosphodiesterase 2 between cysteines 157 and 351.

Details

Redox score ?
85
PDB code
6w35
Structure name
a new autotaxin inhibitor for the treatment of idiopathic pulmonary fibrosis: a clinical candidate discovered using dna-encoded chemistry
Structure deposition date
2020-03-09
Thiol separation (Å)
2
Half-sphere exposure sum ?
59
Minimum pKa ?
nan
% buried
nan
Peptide accession
K7CID1
Residue number A
157
Residue number B
351
Peptide name
Ectonucleotide pyrophosphatase/phosphodiesterase 2

Ligandability

Cysteine 157 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

Cysteine 351 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Ectonucleotide pyrophosphatase/phosphodiesterase 2 between cysteines 103 and 120.

Details

Redox score ?
85
PDB code
6w35
Structure name
a new autotaxin inhibitor for the treatment of idiopathic pulmonary fibrosis: a clinical candidate discovered using dna-encoded chemistry
Structure deposition date
2020-03-09
Thiol separation (Å)
2
Half-sphere exposure sum ?
69
Minimum pKa ?
nan
% buried
nan
Peptide accession
K7CID1
Residue number A
103
Residue number B
120
Peptide name
Ectonucleotide pyrophosphatase/phosphodiesterase 2

Ligandability

Cysteine 103 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

Cysteine 120 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Ectonucleotide pyrophosphatase/phosphodiesterase 2 between cysteines 80 and 86.

Details

Redox score ?
84
PDB code
6w35
Structure name
a new autotaxin inhibitor for the treatment of idiopathic pulmonary fibrosis: a clinical candidate discovered using dna-encoded chemistry
Structure deposition date
2020-03-09
Thiol separation (Å)
2
Half-sphere exposure sum ?
65
Minimum pKa ?
nan
% buried
nan
Peptide accession
K7CID1
Residue number A
80
Residue number B
86
Peptide name
Ectonucleotide pyrophosphatase/phosphodiesterase 2

Ligandability

Cysteine 80 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

Cysteine 86 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Ectonucleotide pyrophosphatase/phosphodiesterase 2 between cysteines 149 and 195.

Details

Redox score ?
83
PDB code
6w35
Structure name
a new autotaxin inhibitor for the treatment of idiopathic pulmonary fibrosis: a clinical candidate discovered using dna-encoded chemistry
Structure deposition date
2020-03-09
Thiol separation (Å)
2
Half-sphere exposure sum ?
52
Minimum pKa ?
nan
% buried
nan
Peptide accession
K7CID1
Residue number A
149
Residue number B
195
Peptide name
Ectonucleotide pyrophosphatase/phosphodiesterase 2

Ligandability

Cysteine 149 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

Cysteine 195 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Ectonucleotide pyrophosphatase/phosphodiesterase 2 between cysteines 63 and 94.

Details

Redox score ?
83
PDB code
6w35
Structure name
a new autotaxin inhibitor for the treatment of idiopathic pulmonary fibrosis: a clinical candidate discovered using dna-encoded chemistry
Structure deposition date
2020-03-09
Thiol separation (Å)
2
Half-sphere exposure sum ?
68
Minimum pKa ?
nan
% buried
nan
Peptide accession
K7CID1
Residue number A
63
Residue number B
94
Peptide name
Ectonucleotide pyrophosphatase/phosphodiesterase 2

Ligandability

Cysteine 63 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

Cysteine 94 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Ectonucleotide pyrophosphatase/phosphodiesterase 2 between cysteines 124 and 130.

Details

Redox score ?
83
PDB code
6w35
Structure name
a new autotaxin inhibitor for the treatment of idiopathic pulmonary fibrosis: a clinical candidate discovered using dna-encoded chemistry
Structure deposition date
2020-03-09
Thiol separation (Å)
2
Half-sphere exposure sum ?
73
Minimum pKa ?
nan
% buried
nan
Peptide accession
K7CID1
Residue number A
124
Residue number B
130
Peptide name
Ectonucleotide pyrophosphatase/phosphodiesterase 2

Ligandability

Cysteine 124 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

Cysteine 130 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Ectonucleotide pyrophosphatase/phosphodiesterase 2 between cysteines 59 and 87.

Details

Redox score ?
79
PDB code
6w35
Structure name
a new autotaxin inhibitor for the treatment of idiopathic pulmonary fibrosis: a clinical candidate discovered using dna-encoded chemistry
Structure deposition date
2020-03-09
Thiol separation (Å)
4
Half-sphere exposure sum ?
56
Minimum pKa ?
nan
% buried
nan
Peptide accession
K7CID1
Residue number A
59
Residue number B
87
Peptide name
Ectonucleotide pyrophosphatase/phosphodiesterase 2

Ligandability

Cysteine 59 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

Cysteine 87 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Ectonucleotide pyrophosphatase/phosphodiesterase 2 between cysteines 118 and 131.

Details

Redox score ?
77
PDB code
6w35
Structure name
a new autotaxin inhibitor for the treatment of idiopathic pulmonary fibrosis: a clinical candidate discovered using dna-encoded chemistry
Structure deposition date
2020-03-09
Thiol separation (Å)
2
Half-sphere exposure sum ?
85
Minimum pKa ?
nan
% buried
nan
Peptide accession
K7CID1
Residue number A
118
Residue number B
131
Peptide name
Ectonucleotide pyrophosphatase/phosphodiesterase 2

Ligandability

Cysteine 118 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

Cysteine 131 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Ectonucleotide pyrophosphatase/phosphodiesterase 2 between cysteines 76 and 87.

Details

Redox score ?
74
PDB code
6w35
Structure name
a new autotaxin inhibitor for the treatment of idiopathic pulmonary fibrosis: a clinical candidate discovered using dna-encoded chemistry
Structure deposition date
2020-03-09
Thiol separation (Å)
4
Half-sphere exposure sum ?
64
Minimum pKa ?
nan
% buried
nan
Peptide accession
K7CID1
Residue number A
76
Residue number B
87
Peptide name
Ectonucleotide pyrophosphatase/phosphodiesterase 2

Ligandability

Cysteine 76 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

Cysteine 87 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Ectonucleotide pyrophosphatase/phosphodiesterase 2 between cysteines 59 and 94.

Details

Redox score ?
74
PDB code
6w35
Structure name
a new autotaxin inhibitor for the treatment of idiopathic pulmonary fibrosis: a clinical candidate discovered using dna-encoded chemistry
Structure deposition date
2020-03-09
Thiol separation (Å)
4
Half-sphere exposure sum ?
64
Minimum pKa ?
nan
% buried
nan
Peptide accession
K7CID1
Residue number A
59
Residue number B
94
Peptide name
Ectonucleotide pyrophosphatase/phosphodiesterase 2

Ligandability

Cysteine 59 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

Cysteine 94 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Ectonucleotide pyrophosphatase/phosphodiesterase 2 between cysteines 103 and 138.

Details

Redox score ?
72
PDB code
6w35
Structure name
a new autotaxin inhibitor for the treatment of idiopathic pulmonary fibrosis: a clinical candidate discovered using dna-encoded chemistry
Structure deposition date
2020-03-09
Thiol separation (Å)
5
Half-sphere exposure sum ?
59
Minimum pKa ?
nan
% buried
nan
Peptide accession
K7CID1
Residue number A
103
Residue number B
138
Peptide name
Ectonucleotide pyrophosphatase/phosphodiesterase 2

Ligandability

Cysteine 103 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

Cysteine 138 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Ectonucleotide pyrophosphatase/phosphodiesterase 2 between cysteines 103 and 131.

Details

Redox score ?
70
PDB code
6w35
Structure name
a new autotaxin inhibitor for the treatment of idiopathic pulmonary fibrosis: a clinical candidate discovered using dna-encoded chemistry
Structure deposition date
2020-03-09
Thiol separation (Å)
4
Half-sphere exposure sum ?
75
Minimum pKa ?
nan
% buried
nan
Peptide accession
K7CID1
Residue number A
103
Residue number B
131
Peptide name
Ectonucleotide pyrophosphatase/phosphodiesterase 2

Ligandability

Cysteine 103 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

Cysteine 131 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Ectonucleotide pyrophosphatase/phosphodiesterase 2 between cysteines 59 and 74.

Details

Redox score ?
67
PDB code
6w35
Structure name
a new autotaxin inhibitor for the treatment of idiopathic pulmonary fibrosis: a clinical candidate discovered using dna-encoded chemistry
Structure deposition date
2020-03-09
Thiol separation (Å)
6
Half-sphere exposure sum ?
54
Minimum pKa ?
nan
% buried
nan
Peptide accession
K7CID1
Residue number A
59
Residue number B
74
Peptide name
Ectonucleotide pyrophosphatase/phosphodiesterase 2

Ligandability

Cysteine 59 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

Cysteine 74 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Ectonucleotide pyrophosphatase/phosphodiesterase 2 between cysteines 59 and 63.

Details

Redox score ?
67
PDB code
6w35
Structure name
a new autotaxin inhibitor for the treatment of idiopathic pulmonary fibrosis: a clinical candidate discovered using dna-encoded chemistry
Structure deposition date
2020-03-09
Thiol separation (Å)
5
Half-sphere exposure sum ?
58
Minimum pKa ?
nan
% buried
nan
Peptide accession
K7CID1
Residue number A
59
Residue number B
63
Peptide name
Ectonucleotide pyrophosphatase/phosphodiesterase 2

Ligandability

Cysteine 59 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

Cysteine 63 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Ectonucleotide pyrophosphatase/phosphodiesterase 2 between cysteines 120 and 131.

Details

Redox score ?
65
PDB code
6w35
Structure name
a new autotaxin inhibitor for the treatment of idiopathic pulmonary fibrosis: a clinical candidate discovered using dna-encoded chemistry
Structure deposition date
2020-03-09
Thiol separation (Å)
4
Half-sphere exposure sum ?
83
Minimum pKa ?
nan
% buried
nan
Peptide accession
K7CID1
Residue number A
120
Residue number B
131
Peptide name
Ectonucleotide pyrophosphatase/phosphodiesterase 2

Ligandability

Cysteine 120 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

Cysteine 131 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Ectonucleotide pyrophosphatase/phosphodiesterase 2 between cysteines 120 and 138.

Details

Redox score ?
64
PDB code
6w35
Structure name
a new autotaxin inhibitor for the treatment of idiopathic pulmonary fibrosis: a clinical candidate discovered using dna-encoded chemistry
Structure deposition date
2020-03-09
Thiol separation (Å)
5
Half-sphere exposure sum ?
66
Minimum pKa ?
nan
% buried
nan
Peptide accession
K7CID1
Residue number A
120
Residue number B
138
Peptide name
Ectonucleotide pyrophosphatase/phosphodiesterase 2

Ligandability

Cysteine 120 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

Cysteine 138 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Ectonucleotide pyrophosphatase/phosphodiesterase 2 between cysteines 103 and 108.

Details

Redox score ?
64
PDB code
6w35
Structure name
a new autotaxin inhibitor for the treatment of idiopathic pulmonary fibrosis: a clinical candidate discovered using dna-encoded chemistry
Structure deposition date
2020-03-09
Thiol separation (Å)
6
Half-sphere exposure sum ?
56
Minimum pKa ?
nan
% buried
nan
Peptide accession
K7CID1
Residue number A
103
Residue number B
108
Peptide name
Ectonucleotide pyrophosphatase/phosphodiesterase 2

Ligandability

Cysteine 103 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

Cysteine 108 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Ectonucleotide pyrophosphatase/phosphodiesterase 2 between cysteines 74 and 76.

Details

Redox score ?
64
PDB code
6w35
Structure name
a new autotaxin inhibitor for the treatment of idiopathic pulmonary fibrosis: a clinical candidate discovered using dna-encoded chemistry
Structure deposition date
2020-03-09
Thiol separation (Å)
5
Half-sphere exposure sum ?
62
Minimum pKa ?
nan
% buried
nan
Peptide accession
K7CID1
Residue number A
74
Residue number B
76
Peptide name
Ectonucleotide pyrophosphatase/phosphodiesterase 2

Ligandability

Cysteine 74 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

Cysteine 76 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Ectonucleotide pyrophosphatase/phosphodiesterase 2 between cysteines 76 and 94.

Details

Redox score ?
64
PDB code
6w35
Structure name
a new autotaxin inhibitor for the treatment of idiopathic pulmonary fibrosis: a clinical candidate discovered using dna-encoded chemistry
Structure deposition date
2020-03-09
Thiol separation (Å)
5
Half-sphere exposure sum ?
72
Minimum pKa ?
nan
% buried
nan
Peptide accession
K7CID1
Residue number A
76
Residue number B
94
Peptide name
Ectonucleotide pyrophosphatase/phosphodiesterase 2

Ligandability

Cysteine 76 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

Cysteine 94 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Ectonucleotide pyrophosphatase/phosphodiesterase 2 between cysteines 103 and 124.

Details

Redox score ?
62
PDB code
6w35
Structure name
a new autotaxin inhibitor for the treatment of idiopathic pulmonary fibrosis: a clinical candidate discovered using dna-encoded chemistry
Structure deposition date
2020-03-09
Thiol separation (Å)
6
Half-sphere exposure sum ?
60
Minimum pKa ?
nan
% buried
nan
Peptide accession
K7CID1
Residue number A
103
Residue number B
124
Peptide name
Ectonucleotide pyrophosphatase/phosphodiesterase 2

Ligandability

Cysteine 103 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

Cysteine 124 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Ectonucleotide pyrophosphatase/phosphodiesterase 2 between cysteines 59 and 80.

Details

Redox score ?
62
PDB code
6w35
Structure name
a new autotaxin inhibitor for the treatment of idiopathic pulmonary fibrosis: a clinical candidate discovered using dna-encoded chemistry
Structure deposition date
2020-03-09
Thiol separation (Å)
6
Half-sphere exposure sum ?
59
Minimum pKa ?
nan
% buried
nan
Peptide accession
K7CID1
Residue number A
59
Residue number B
80
Peptide name
Ectonucleotide pyrophosphatase/phosphodiesterase 2

Ligandability

Cysteine 59 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

Cysteine 80 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Ectonucleotide pyrophosphatase/phosphodiesterase 2 between cysteines 103 and 118.

Details

Redox score ?
61
PDB code
6w35
Structure name
a new autotaxin inhibitor for the treatment of idiopathic pulmonary fibrosis: a clinical candidate discovered using dna-encoded chemistry
Structure deposition date
2020-03-09
Thiol separation (Å)
6
Half-sphere exposure sum ?
72
Minimum pKa ?
nan
% buried
nan
Peptide accession
K7CID1
Residue number A
103
Residue number B
118
Peptide name
Ectonucleotide pyrophosphatase/phosphodiesterase 2

Ligandability

Cysteine 103 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

Cysteine 118 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Ectonucleotide pyrophosphatase/phosphodiesterase 2 between cysteines 59 and 86. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
60
PDB code
6w35
Structure name
a new autotaxin inhibitor for the treatment of idiopathic pulmonary fibrosis: a clinical candidate discovered using dna-encoded chemistry
Structure deposition date
2020-03-09
Thiol separation (Å)
7
Half-sphere exposure sum ?
60
Minimum pKa ?
nan
% buried
nan
Peptide accession
K7CID1
Residue number A
59
Residue number B
86
Peptide name
Ectonucleotide pyrophosphatase/phosphodiesterase 2

Ligandability

Cysteine 59 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

Cysteine 86 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Ectonucleotide pyrophosphatase/phosphodiesterase 2 between cysteines 63 and 76. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
59
PDB code
6w35
Structure name
a new autotaxin inhibitor for the treatment of idiopathic pulmonary fibrosis: a clinical candidate discovered using dna-encoded chemistry
Structure deposition date
2020-03-09
Thiol separation (Å)
6
Half-sphere exposure sum ?
66
Minimum pKa ?
nan
% buried
nan
Peptide accession
K7CID1
Residue number A
63
Residue number B
76
Peptide name
Ectonucleotide pyrophosphatase/phosphodiesterase 2

Ligandability

Cysteine 63 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

Cysteine 76 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Ectonucleotide pyrophosphatase/phosphodiesterase 2 between cysteines 108 and 120. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
59
PDB code
6w35
Structure name
a new autotaxin inhibitor for the treatment of idiopathic pulmonary fibrosis: a clinical candidate discovered using dna-encoded chemistry
Structure deposition date
2020-03-09
Thiol separation (Å)
6
Half-sphere exposure sum ?
65
Minimum pKa ?
nan
% buried
nan
Peptide accession
K7CID1
Residue number A
108
Residue number B
120
Peptide name
Ectonucleotide pyrophosphatase/phosphodiesterase 2

Ligandability

Cysteine 108 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

Cysteine 120 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Ectonucleotide pyrophosphatase/phosphodiesterase 2 between cysteines 76 and 80. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
58
PDB code
6w35
Structure name
a new autotaxin inhibitor for the treatment of idiopathic pulmonary fibrosis: a clinical candidate discovered using dna-encoded chemistry
Structure deposition date
2020-03-09
Thiol separation (Å)
6
Half-sphere exposure sum ?
67
Minimum pKa ?
nan
% buried
nan
Peptide accession
K7CID1
Residue number A
76
Residue number B
80
Peptide name
Ectonucleotide pyrophosphatase/phosphodiesterase 2

Ligandability

Cysteine 76 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

Cysteine 80 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Ectonucleotide pyrophosphatase/phosphodiesterase 2 between cysteines 118 and 120. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
57
PDB code
6w35
Structure name
a new autotaxin inhibitor for the treatment of idiopathic pulmonary fibrosis: a clinical candidate discovered using dna-encoded chemistry
Structure deposition date
2020-03-09
Thiol separation (Å)
6
Half-sphere exposure sum ?
79
Minimum pKa ?
nan
% buried
nan
Peptide accession
K7CID1
Residue number A
118
Residue number B
120
Peptide name
Ectonucleotide pyrophosphatase/phosphodiesterase 2

Ligandability

Cysteine 118 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

Cysteine 120 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Ectonucleotide pyrophosphatase/phosphodiesterase 2 between cysteines 120 and 124. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
56
PDB code
6w35
Structure name
a new autotaxin inhibitor for the treatment of idiopathic pulmonary fibrosis: a clinical candidate discovered using dna-encoded chemistry
Structure deposition date
2020-03-09
Thiol separation (Å)
7
Half-sphere exposure sum ?
69
Minimum pKa ?
nan
% buried
nan
Peptide accession
K7CID1
Residue number A
120
Residue number B
124
Peptide name
Ectonucleotide pyrophosphatase/phosphodiesterase 2

Ligandability

Cysteine 120 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

Cysteine 124 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Ectonucleotide pyrophosphatase/phosphodiesterase 2 between cysteines 103 and 130. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
55
PDB code
6w35
Structure name
a new autotaxin inhibitor for the treatment of idiopathic pulmonary fibrosis: a clinical candidate discovered using dna-encoded chemistry
Structure deposition date
2020-03-09
Thiol separation (Å)
7
Half-sphere exposure sum ?
74
Minimum pKa ?
nan
% buried
nan
Peptide accession
K7CID1
Residue number A
103
Residue number B
130
Peptide name
Ectonucleotide pyrophosphatase/phosphodiesterase 2

Ligandability

Cysteine 103 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

Cysteine 130 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Ectonucleotide pyrophosphatase/phosphodiesterase 2 between cysteines 124 and 138. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
54
PDB code
6w35
Structure name
a new autotaxin inhibitor for the treatment of idiopathic pulmonary fibrosis: a clinical candidate discovered using dna-encoded chemistry
Structure deposition date
2020-03-09
Thiol separation (Å)
8
Half-sphere exposure sum ?
58
Minimum pKa ?
nan
% buried
nan
Peptide accession
K7CID1
Residue number A
124
Residue number B
138
Peptide name
Ectonucleotide pyrophosphatase/phosphodiesterase 2

Ligandability

Cysteine 124 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

Cysteine 138 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Ectonucleotide pyrophosphatase/phosphodiesterase 2 between cysteines 80 and 87. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
54
PDB code
6w35
Structure name
a new autotaxin inhibitor for the treatment of idiopathic pulmonary fibrosis: a clinical candidate discovered using dna-encoded chemistry
Structure deposition date
2020-03-09
Thiol separation (Å)
7
Half-sphere exposure sum ?
61
Minimum pKa ?
nan
% buried
nan
Peptide accession
K7CID1
Residue number A
80
Residue number B
87
Peptide name
Ectonucleotide pyrophosphatase/phosphodiesterase 2

Ligandability

Cysteine 80 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

Cysteine 87 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Ectonucleotide pyrophosphatase/phosphodiesterase 2 between cysteines 86 and 87. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
53
PDB code
6w35
Structure name
a new autotaxin inhibitor for the treatment of idiopathic pulmonary fibrosis: a clinical candidate discovered using dna-encoded chemistry
Structure deposition date
2020-03-09
Thiol separation (Å)
8
Half-sphere exposure sum ?
61
Minimum pKa ?
nan
% buried
nan
Peptide accession
K7CID1
Residue number A
86
Residue number B
87
Peptide name
Ectonucleotide pyrophosphatase/phosphodiesterase 2

Ligandability

Cysteine 86 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

Cysteine 87 of Ectonucleotide pyrophosphatase/phosphodiesterase 2

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

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