ReDisulphID

a tool for identifying drug-targetable redox-active disulphides

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Integrin alpha-4

Intramolecular
Cysteine 114 and cysteine 118
Cysteine 486 and cysteine 495
Cysteine 501 and cysteine 557
Cysteine 91 and cysteine 101
Cysteine 183 and cysteine 198
Cysteine 144 and cysteine 165
Cysteine 165 and cysteine 183
Cysteine 165 and cysteine 198
A redox-regulated disulphide may form within Integrin alpha-4 between cysteines 114 and 118 (81 and 85 respectively in this structure).

Details

Redox score ?
87
PDB code
3v4p
Structure name
crystal structure of a4b7 headpiece complexed with fab act-1
Structure deposition date
2011-12-15
Thiol separation (Å)
2
Half-sphere exposure sum ?
57
Minimum pKa ?
nan
% buried
nan
Peptide accession
P13612
Residue number A
114
Residue number B
118
Peptide name
Integrin alpha-4

Ligandability

Cysteine 114 of Integrin alpha-4

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 Integrin alpha-4

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 Integrin alpha-4 between cysteines 486 and 495 (453 and 462 respectively in this structure).

Details

Redox score ?
86
PDB code
3v4p
Structure name
crystal structure of a4b7 headpiece complexed with fab act-1
Structure deposition date
2011-12-15
Thiol separation (Å)
2
Half-sphere exposure sum ?
50
Minimum pKa ?
nan
% buried
nan
Peptide accession
P13612
Residue number A
486
Residue number B
495
Peptide name
Integrin alpha-4

Ligandability

Cysteine 486 of Integrin alpha-4

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 495 of Integrin alpha-4

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 Integrin alpha-4 between cysteines 501 and 557 (468 and 524 respectively in this structure).

Details

Redox score ?
84
PDB code
3v4p
Structure name
crystal structure of a4b7 headpiece complexed with fab act-1
Structure deposition date
2011-12-15
Thiol separation (Å)
2
Half-sphere exposure sum ?
51
Minimum pKa ?
nan
% buried
nan
Peptide accession
P13612
Residue number A
501
Residue number B
557
Peptide name
Integrin alpha-4

Ligandability

Cysteine 501 of Integrin alpha-4

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 557 of Integrin alpha-4

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 Integrin alpha-4 between cysteines 91 and 101 (58 and 68 respectively in this structure).

Details

Redox score ?
84
PDB code
3v4p
Structure name
crystal structure of a4b7 headpiece complexed with fab act-1
Structure deposition date
2011-12-15
Thiol separation (Å)
2
Half-sphere exposure sum ?
75
Minimum pKa ?
nan
% buried
nan
Peptide accession
P13612
Residue number A
91
Residue number B
101
Peptide name
Integrin alpha-4

Ligandability

Cysteine 91 of Integrin alpha-4

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 101 of Integrin alpha-4

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 Integrin alpha-4 between cysteines 183 and 198 (150 and 165 respectively in this structure).

Details

Redox score ?
81
PDB code
3v4p
Structure name
crystal structure of a4b7 headpiece complexed with fab act-1
Structure deposition date
2011-12-15
Thiol separation (Å)
2
Half-sphere exposure sum ?
92
Minimum pKa ?
nan
% buried
nan
Peptide accession
P13612
Residue number A
183
Residue number B
198
Peptide name
Integrin alpha-4

Ligandability

Cysteine 183 of Integrin alpha-4

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 198 of Integrin alpha-4

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 Integrin alpha-4 between cysteines 144 and 165 (111 and 132 respectively in this structure).

Details

Redox score ?
79
PDB code
3v4p
Structure name
crystal structure of a4b7 headpiece complexed with fab act-1
Structure deposition date
2011-12-15
Thiol separation (Å)
2
Half-sphere exposure sum ?
96
Minimum pKa ?
nan
% buried
nan
Peptide accession
P13612
Residue number A
144
Residue number B
165
Peptide name
Integrin alpha-4

Ligandability

Cysteine 144 of Integrin alpha-4

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 165 of Integrin alpha-4

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 Integrin alpha-4 between cysteines 165 and 183 (132 and 150 respectively in this structure). However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
42
PDB code
3v4p
Structure name
crystal structure of a4b7 headpiece complexed with fab act-1
Structure deposition date
2011-12-15
Thiol separation (Å)
9
Half-sphere exposure sum ?
88
Minimum pKa ?
nan
% buried
nan
Peptide accession
P13612
Residue number A
165
Residue number B
183
Peptide name
Integrin alpha-4

Ligandability

Cysteine 165 of Integrin alpha-4

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 183 of Integrin alpha-4

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 Integrin alpha-4 between cysteines 165 and 198 (132 and 165 respectively in this structure). However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
33
PDB code
3v4v
Structure name
crystal structure of a4b7 headpiece complexed with fab act-1 and ro0505376
Structure deposition date
2011-12-15
Thiol separation (Å)
10
Half-sphere exposure sum ?
96
Minimum pKa ?
nan
% buried
nan
Peptide accession
P13612
Residue number A
165
Residue number B
198
Peptide name
Integrin alpha-4

Ligandability

Cysteine 165 of Integrin alpha-4

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 198 of Integrin alpha-4

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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