ReDisulphID

a tool for identifying drug-targetable redox-active disulphides

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Epithelial discoidin domain-containing receptor 1

Intramolecular
Cysteine 303 and cysteine 348
Cysteine 31 and cysteine 185
Cysteine 691 and cysteine 698
Cysteine 74 and cysteine 177
Cysteine 627 and cysteine 698
Cysteine 627 and cysteine 691
Cysteine 772 and cysteine 840
A redox-regulated disulphide may form within Epithelial discoidin domain-containing receptor 1 between cysteines 303 and 348.

Details

Redox score ?
84
PDB code
4ag4
Structure name
crystal structure of a ddr1-fab complex
Structure deposition date
2012-01-24
Thiol separation (Å)
2
Half-sphere exposure sum ?
70
Minimum pKa ?
nan
% buried
nan
Peptide accession
Q08345
Residue number A
303
Residue number B
348
Peptide name
Epithelial discoidin domain-containing receptor 1

Ligandability

Cysteine 303 of Epithelial discoidin domain-containing receptor 1

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 348 of Epithelial discoidin domain-containing receptor 1

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 Epithelial discoidin domain-containing receptor 1 between cysteines 31 and 185.

Details

Redox score ?
84
PDB code
4ag4
Structure name
crystal structure of a ddr1-fab complex
Structure deposition date
2012-01-24
Thiol separation (Å)
2
Half-sphere exposure sum ?
50
Minimum pKa ?
nan
% buried
nan
Peptide accession
Q08345
Residue number A
31
Residue number B
185
Peptide name
Epithelial discoidin domain-containing receptor 1

Ligandability

Cysteine 31 of Epithelial discoidin domain-containing receptor 1

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 185 of Epithelial discoidin domain-containing receptor 1

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 Epithelial discoidin domain-containing receptor 1 between cysteines 691 and 698 (654 and 661 respectively in this structure).

Details

Redox score ?
75
PDB code
6bsd
Structure name
ddr1 bound to dasatinib
Structure deposition date
2017-12-02
Thiol separation (Å)
3
Half-sphere exposure sum ?
65
Minimum pKa ?
10
% buried
44
Peptide accession
Q08345
Residue number A
691
Residue number B
698
Peptide name
Epithelial discoidin domain-containing receptor 1

Ligandability

Cysteine 691 of Epithelial discoidin domain-containing receptor 1

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 698 of Epithelial discoidin domain-containing receptor 1

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 Epithelial discoidin domain-containing receptor 1 between cysteines 74 and 177.

Details

Redox score ?
74
PDB code
4ag4
Structure name
crystal structure of a ddr1-fab complex
Structure deposition date
2012-01-24
Thiol separation (Å)
2
Half-sphere exposure sum ?
101
Minimum pKa ?
nan
% buried
nan
Peptide accession
Q08345
Residue number A
74
Residue number B
177
Peptide name
Epithelial discoidin domain-containing receptor 1

Ligandability

Cysteine 74 of Epithelial discoidin domain-containing receptor 1

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 177 of Epithelial discoidin domain-containing receptor 1

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 Epithelial discoidin domain-containing receptor 1 between cysteines 627 and 698. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
50
PDB code
7be6
Structure name
structure of ddr1 receptor tyrosine kinase in complex with inhibitor sr159
Structure deposition date
2020-12-22
Thiol separation (Å)
9
Half-sphere exposure sum ?
63
Minimum pKa ?
7
% buried
54
Peptide accession
Q08345
Residue number A
627
Residue number B
698
Peptide name
Epithelial discoidin domain-containing receptor 1

Ligandability

Cysteine 627 of Epithelial discoidin domain-containing receptor 1

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 698 of Epithelial discoidin domain-containing receptor 1

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 Epithelial discoidin domain-containing receptor 1 between cysteines 627 and 691. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
40
PDB code
5saz
Structure name
ddr1, 3-chloro-n-[4-chloro-3-(1h-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl) phenyl]-4-(2-hydroxyethylamino)benzamide, 1
Structure deposition date
2021-06-22
Thiol separation (Å)
9
Half-sphere exposure sum ?
61
Minimum pKa ?
12
% buried
nan
Peptide accession
Q08345
Residue number A
627
Residue number B
691
Peptide name
Epithelial discoidin domain-containing receptor 1

Ligandability

Cysteine 627 of Epithelial discoidin domain-containing receptor 1

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 691 of Epithelial discoidin domain-containing receptor 1

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 Epithelial discoidin domain-containing receptor 1 between cysteines 772 and 840 (766 and 834 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
5sb2
Structure name
ddr1, 3-chloro-n-[(1r,2s)-2-phenylcyclopropyl]-5-(1h-pyrrolo[2,3- b]pyridin-5-yloxymethyl)benzamide, 1
Structure deposition date
2021-06-22
Thiol separation (Å)
9
Half-sphere exposure sum ?
73
Minimum pKa ?
13
% buried
100
Peptide accession
Q08345
Residue number A
772
Residue number B
840
Peptide name
Epithelial discoidin domain-containing receptor 1

Ligandability

Cysteine 772 of Epithelial discoidin domain-containing receptor 1

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 840 of Epithelial discoidin domain-containing receptor 1

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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