ReDisulphID

a tool for identifying drug-targetable redox-active disulphides

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Serine/threonine-protein kinase B-raf

Intramolecular
Cysteine 248 and cysteine 251
Cysteine 261 and cysteine 264 L
Cysteine 261 and cysteine 280 L
Cysteine 194 and cysteine 195
Cysteine 264 and cysteine 280 L
Cysteine 251 and cysteine 272
Cysteine 248 and cysteine 272
Cysteine 194 and cysteine 264 L
Cysteine 85 and cysteine 696
Cysteine 685 and cysteine 90
Cysteine 173 and cysteine 251
A redox-regulated disulphide may form within Serine/threonine-protein kinase B-raf between cysteines 248 and 251.

Details

Redox score ?
93
PDB code
6nyb
Structure name
structure of a mapk pathway complex
Structure deposition date
2019-02-11
Thiol separation (Å)
3
Half-sphere exposure sum ?
53
Minimum pKa ?
1
% buried
54
Peptide accession
P15056
Residue number A
248
Residue number B
251
Peptide name
Serine/threonine-protein kinase B-raf

Ligandability

Cysteine 248 of Serine/threonine-protein kinase B-raf

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 251 of Serine/threonine-protein kinase B-raf

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 B-raf between cysteines 261 and 264.

Details

Redox score ?
90
PDB code
6nyb
Structure name
structure of a mapk pathway complex
Structure deposition date
2019-02-11
Thiol separation (Å)
3
Half-sphere exposure sum ?
57
Minimum pKa ?
4
% buried
59
Peptide accession
P15056
Residue number A
261
Residue number B
264
Peptide name
Serine/threonine-protein kinase B-raf

Ligandability

Cysteine 261 of Serine/threonine-protein kinase B-raf

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.

Ligandable in the dataset of Kuljanin et al.

Cysteine 264 of Serine/threonine-protein kinase B-raf

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.

Ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Serine/threonine-protein kinase B-raf between cysteines 261 and 280.

Details

Redox score ?
83
PDB code
6nyb
Structure name
structure of a mapk pathway complex
Structure deposition date
2019-02-11
Thiol separation (Å)
5
Half-sphere exposure sum ?
57
Minimum pKa ?
4
% buried
50
Peptide accession
P15056
Residue number A
261
Residue number B
280
Peptide name
Serine/threonine-protein kinase B-raf

Ligandability

Cysteine 261 of Serine/threonine-protein kinase B-raf

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.

Ligandable in the dataset of Kuljanin et al.

Cysteine 280 of Serine/threonine-protein kinase B-raf

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 B-raf between cysteines 194 and 195.

Details

Redox score ?
79
PDB code
3ny5
Structure name
crystal structure of the rbd domain of serine/threonine-protein kinase b-raf from homo sapiens
Structure deposition date
2010-07-14
Thiol separation (Å)
4
Half-sphere exposure sum ?
49
Minimum pKa ?
8
% buried
16
Peptide accession
P15056
Residue number A
194
Residue number B
195
Peptide name
Serine/threonine-protein kinase B-raf

Ligandability

Cysteine 194 of Serine/threonine-protein kinase B-raf

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 Serine/threonine-protein kinase B-raf

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 B-raf between cysteines 264 and 280.

Details

Redox score ?
79
PDB code
6nyb
Structure name
structure of a mapk pathway complex
Structure deposition date
2019-02-11
Thiol separation (Å)
4
Half-sphere exposure sum ?
52
Minimum pKa ?
9
% buried
49
Peptide accession
P15056
Residue number A
264
Residue number B
280
Peptide name
Serine/threonine-protein kinase B-raf

Ligandability

Cysteine 264 of Serine/threonine-protein kinase B-raf

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.

Ligandable in the dataset of Kuljanin et al.

Cysteine 280 of Serine/threonine-protein kinase B-raf

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 B-raf between cysteines 251 and 272. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
52
PDB code
7mfe
Structure name
autoinhibited braf:(14-3-3)2 complex with the braf rbd resolved
Structure deposition date
2021-04-09
Thiol separation (Å)
9
Half-sphere exposure sum ?
nan
Minimum pKa ?
9
% buried
17
Peptide accession
P15056
Residue number A
251
Residue number B
272
Peptide name
Serine/threonine-protein kinase B-raf

Ligandability

Cysteine 251 of Serine/threonine-protein kinase B-raf

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 272 of Serine/threonine-protein kinase B-raf

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 B-raf between cysteines 248 and 272. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
49
PDB code
7mfe
Structure name
autoinhibited braf:(14-3-3)2 complex with the braf rbd resolved
Structure deposition date
2021-04-09
Thiol separation (Å)
10
Half-sphere exposure sum ?
nan
Minimum pKa ?
7
% buried
28
Peptide accession
P15056
Residue number A
248
Residue number B
272
Peptide name
Serine/threonine-protein kinase B-raf

Ligandability

Cysteine 248 of Serine/threonine-protein kinase B-raf

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 272 of Serine/threonine-protein kinase B-raf

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 B-raf between cysteines 194 and 264. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
46
PDB code
7mfe
Structure name
autoinhibited braf:(14-3-3)2 complex with the braf rbd resolved
Structure deposition date
2021-04-09
Thiol separation (Å)
8
Half-sphere exposure sum ?
45
Minimum pKa ?
10
% buried
61
Peptide accession
P15056
Residue number A
194
Residue number B
264
Peptide name
Serine/threonine-protein kinase B-raf

Ligandability

Cysteine 194 of Serine/threonine-protein kinase B-raf

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 264 of Serine/threonine-protein kinase B-raf

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.

Ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Serine/threonine-protein kinase B-raf between cysteines 85 and 696 (85 and 166 respectively in this structure). However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
34
PDB code
5vyk
Structure name
crystal structure of the brs domain of braf in complex with the cc-sam domain of ksr1
Structure deposition date
2017-05-25
Thiol separation (Å)
9
Half-sphere exposure sum ?
73
Minimum pKa ?
10
% buried
96
Peptide accession
P15056
Residue number A
85
Residue number B
696
Peptide name
Serine/threonine-protein kinase B-raf

Ligandability

Cysteine 85 of Serine/threonine-protein kinase B-raf

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 696 of Serine/threonine-protein kinase B-raf

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 85 in protein A could not be asigned to a Uniprot residue.
A redox-regulated disulphide may form within Serine/threonine-protein kinase B-raf between cysteines 685 and 90 (41 and 90 respectively in this structure).

Details

Redox score ?
nan
PDB code
5vyk
Structure name
crystal structure of the brs domain of braf in complex with the cc-sam domain of ksr1
Structure deposition date
2017-05-25
Thiol separation (Å)
5
Half-sphere exposure sum ?
66
Minimum pKa ?
7
% buried
53
Peptide accession
P15056
Residue number A
685
Residue number B
90
Peptide name
Serine/threonine-protein kinase B-raf

Ligandability

Cysteine 685 of Serine/threonine-protein kinase B-raf

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 90 of Serine/threonine-protein kinase B-raf

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 90 in protein B could not be asigned to a Uniprot residue.
A redox-regulated disulphide may form within Serine/threonine-protein kinase B-raf between cysteines 173 and 251 (150 and 157 respectively in this structure).

Details

Redox score ?
nan
PDB code
5vyk
Structure name
crystal structure of the brs domain of braf in complex with the cc-sam domain of ksr1
Structure deposition date
2017-05-25
Thiol separation (Å)
9
Half-sphere exposure sum ?
58
Minimum pKa ?
10
% buried
12
Peptide accession
P15056
Residue number A
173
Residue number B
251
Peptide name
Serine/threonine-protein kinase B-raf

Ligandability

Cysteine 173 of Serine/threonine-protein kinase B-raf

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 251 of Serine/threonine-protein kinase B-raf

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.

Uncertain whether structure cysteine 150 has been assigned to correct residue.
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