ReDisulphID

a tool for identifying drug-targetable redox-active disulphides

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Mitogen-activated protein kinase kinase kinase 12

Intramolecular
Cysteine 180 and cysteine 187
Cysteine 180 and cysteine 185
Cysteine 185 and cysteine 187
A redox-regulated disulphide may form within Mitogen-activated protein kinase kinase kinase 12 between cysteines 180 and 187.

Details

Redox score ?
63
PDB code
5cen
Structure name
crystal structure of dlk (kinase domain)
Structure deposition date
2015-07-07
Thiol separation (Å)
5
Half-sphere exposure sum ?
75
Minimum pKa ?
10
% buried
47
Peptide accession
Q12852
Residue number A
180
Residue number B
187
Peptide name
Mitogen-activated protein kinase kinase kinase 12

Ligandability

Cysteine 180 of Mitogen-activated protein kinase kinase kinase 12

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 187 of Mitogen-activated protein kinase kinase kinase 12

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 12 between cysteines 180 and 185.

Details

Redox score ?
62
PDB code
5ceo
Structure name
dlk in complex with inhibitor 2-((6-(3,3-difluoropyrrolidin-1-yl)-4- (1-(oxetan-3-yl)piperidin-4-yl)pyridin-2-yl)amino)isonicotinonitrile
Structure deposition date
2015-07-07
Thiol separation (Å)
6
Half-sphere exposure sum ?
60
Minimum pKa ?
9
% buried
14
Peptide accession
Q12852
Residue number A
180
Residue number B
185
Peptide name
Mitogen-activated protein kinase kinase kinase 12

Ligandability

Cysteine 180 of Mitogen-activated protein kinase kinase kinase 12

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 Mitogen-activated protein kinase kinase kinase 12

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 12 between cysteines 185 and 187. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
53
PDB code
5vo1
Structure name
dlk in complex with compound 10 (5-(1-isopropyl-5-(3-(oxetan-3-yl)-3- azabicyclo[3
Structure deposition date
2017-05-01
Thiol separation (Å)
7
Half-sphere exposure sum ?
67
Minimum pKa ?
9
% buried
33
Peptide accession
Q12852
Residue number A
185
Residue number B
187
Peptide name
Mitogen-activated protein kinase kinase kinase 12

Ligandability

Cysteine 185 of Mitogen-activated protein kinase kinase kinase 12

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 187 of Mitogen-activated protein kinase kinase kinase 12

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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