ReDisulphID

a tool for identifying drug-targetable redox-active disulphides

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Serine/threonine-protein kinase WNK1

Intramolecular
Cysteine 352 and cysteine 411
Cysteine 328 and cysteine 411
Cysteine 250 and cysteine 296
Cysteine 328 and cysteine 352
Cysteine 328 and cysteine 459
A redox-regulated disulphide may form within Serine/threonine-protein kinase WNK1 between cysteines 352 and 411.

Details

Redox score ?
63
PDB code
5w7t
Structure name
structure of phosphorylated wnk1
Structure deposition date
2017-06-20
Thiol separation (Å)
4
Half-sphere exposure sum ?
84
Minimum pKa ?
10
% buried
100
Peptide accession
Q9JIH7
Residue number A
352
Residue number B
411
Peptide name
Serine/threonine-protein kinase WNK1

Ligandability

Cysteine 352 of Serine/threonine-protein kinase WNK1

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 411 of Serine/threonine-protein kinase WNK1

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 Serine/threonine-protein kinase WNK1 between cysteines 328 and 411. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
43
PDB code
5wdy
Structure name
crystal structure of wnk1 in complex with 1-cyclohexyl-n-({6-fluoro-1- [2-(3-methoxyphenyl)pyridin-4-yl]-1h-indol-3-yl}methyl)methanamine (compound 6)
Structure deposition date
2017-07-06
Thiol separation (Å)
8
Half-sphere exposure sum ?
81
Minimum pKa ?
8
% buried
100
Peptide accession
Q9H4A3
Residue number A
328
Residue number B
411
Peptide name
Serine/threonine-protein kinase WNK1

Ligandability

Cysteine 328 of Serine/threonine-protein kinase WNK1

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 411 of Serine/threonine-protein kinase WNK1

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 Serine/threonine-protein kinase WNK1 between cysteines 250 and 296 (62 and 108 respectively in this structure). However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
39
PDB code
6cn9
Structure name
crystal structure of the kinase domain of wnk1
Structure deposition date
2018-03-07
Thiol separation (Å)
8
Half-sphere exposure sum ?
71
Minimum pKa ?
11
% buried
81
Peptide accession
Q9JIH7
Residue number A
250
Residue number B
296
Peptide name
Serine/threonine-protein kinase WNK1

Ligandability

Cysteine 250 of Serine/threonine-protein kinase WNK1

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 296 of Serine/threonine-protein kinase WNK1

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 Serine/threonine-protein kinase WNK1 between cysteines 328 and 352. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
33
PDB code
5wdy
Structure name
crystal structure of wnk1 in complex with 1-cyclohexyl-n-({6-fluoro-1- [2-(3-methoxyphenyl)pyridin-4-yl]-1h-indol-3-yl}methyl)methanamine (compound 6)
Structure deposition date
2017-07-06
Thiol separation (Å)
9
Half-sphere exposure sum ?
82
Minimum pKa ?
13
% buried
100
Peptide accession
Q9H4A3
Residue number A
328
Residue number B
352
Peptide name
Serine/threonine-protein kinase WNK1

Ligandability

Cysteine 328 of Serine/threonine-protein kinase WNK1

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 352 of Serine/threonine-protein kinase WNK1

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 Serine/threonine-protein kinase WNK1 between cysteines 328 and 459. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
30
PDB code
6ol2
Structure name
crystallography of novel wnk1 and wnk3 inhibitors discovered from high-throughput-screening
Structure deposition date
2019-04-15
Thiol separation (Å)
9
Half-sphere exposure sum ?
76
Minimum pKa ?
13
% buried
100
Peptide accession
Q9JIH7
Residue number A
328
Residue number B
459
Peptide name
Serine/threonine-protein kinase WNK1

Ligandability

Cysteine 328 of Serine/threonine-protein kinase WNK1

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 459 of Serine/threonine-protein kinase WNK1

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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