ReDisulphID

a tool for identifying drug-targetable redox-active disulphides

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Mitogen-activated protein kinase kinase kinase 5

Intramolecular
Cysteine 622 and cysteine 643
Cysteine 621 and cysteine 643
Cysteine 621 and cysteine 622
Cysteine 869 and cysteine 918
A redox-regulated disulphide may form within Mitogen-activated protein kinase kinase kinase 5 between cysteines 622 and 643.

Details

Redox score ?
67
PDB code
5ulm
Structure name
structure of the ask1 central regulatory region
Structure deposition date
2017-01-24
Thiol separation (Å)
5
Half-sphere exposure sum ?
71
Minimum pKa ?
9
% buried
81
Peptide accession
Q99683
Residue number A
622
Residue number B
643
Peptide name
Mitogen-activated protein kinase kinase kinase 5

Ligandability

Cysteine 622 of Mitogen-activated protein kinase kinase kinase 5

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 643 of Mitogen-activated protein kinase kinase kinase 5

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 Mitogen-activated protein kinase kinase kinase 5 between cysteines 621 and 643. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
57
PDB code
5ulm
Structure name
structure of the ask1 central regulatory region
Structure deposition date
2017-01-24
Thiol separation (Å)
7
Half-sphere exposure sum ?
66
Minimum pKa ?
9
% buried
72
Peptide accession
Q99683
Residue number A
621
Residue number B
643
Peptide name
Mitogen-activated protein kinase kinase kinase 5

Ligandability

Cysteine 621 of Mitogen-activated protein kinase kinase kinase 5

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 643 of Mitogen-activated protein kinase kinase kinase 5

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 Mitogen-activated protein kinase kinase kinase 5 between cysteines 621 and 622. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
46
PDB code
5ulm
Structure name
structure of the ask1 central regulatory region
Structure deposition date
2017-01-24
Thiol separation (Å)
7
Half-sphere exposure sum ?
69
Minimum pKa ?
12
% buried
76
Peptide accession
Q99683
Residue number A
621
Residue number B
622
Peptide name
Mitogen-activated protein kinase kinase kinase 5

Ligandability

Cysteine 621 of Mitogen-activated protein kinase kinase kinase 5

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 622 of Mitogen-activated protein kinase kinase kinase 5

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 Mitogen-activated protein kinase kinase kinase 5 between cysteines 869 and 918. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
32
PDB code
5uox
Structure name
structure-based design of ask1 inhibitors as potential first-in-class agents for heart failure
Structure deposition date
2017-02-01
Thiol separation (Å)
9
Half-sphere exposure sum ?
79
Minimum pKa ?
12
% buried
100
Peptide accession
Q99683
Residue number A
869
Residue number B
918
Peptide name
Mitogen-activated protein kinase kinase kinase 5

Ligandability

Cysteine 869 of Mitogen-activated protein kinase kinase kinase 5

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 918 of Mitogen-activated protein kinase kinase kinase 5

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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