a tool for identifying drug-targetable redox-active disulphides

Serine/threonine-protein kinase MRCK beta

Intermolecular

Cysteine 41 and cysteine 36

Cysteine 41 and cysteine 41

Intramolecular

Cysteine 120 and cysteine 222

Cysteine 222 and cysteine 262

A redox-regulated disulphide may form between two units of Serine/threonine-protein kinase MRCK beta at cysteines 41 and 36. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?

40

PDB code

Structure name

mrck beta in complex with fasudil

Structure deposition date

2011-08-29

Thiol separation (Å)

8

Half-sphere exposure sum ?

69

Minimum pK_a ?

12

% buried

83

Peptide A name

Serine/threonine-protein kinase MRCK beta

Peptide B name

Serine/threonine-protein kinase MRCK beta

Peptide A accession

Peptide B accession

Peptide A residue number

41

Peptide B residue number

36

Ligandability

Cysteine 41 of Serine/threonine-protein kinase MRCK beta

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 36 of Serine/threonine-protein kinase MRCK beta

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 between two units of Serine/threonine-protein kinase MRCK beta at cysteines 41 and 41. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?

36

PDB code

Structure name

mrck beta in complex with fasudil

Structure deposition date

2011-08-29

Thiol separation (Å)

10

Half-sphere exposure sum ?

68

Minimum pK_a ?

12

% buried

67

Peptide A name

Serine/threonine-protein kinase MRCK beta

Peptide B name

Serine/threonine-protein kinase MRCK beta

Peptide A accession

Peptide B accession

Peptide A residue number

41

Peptide B residue number

41

Ligandability

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 MRCK beta between cysteines 120 and 222. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?

42

PDB code

Structure name

mrck beta in complex with fasudil

Structure deposition date

2011-08-29

Thiol separation (Å)

7

Half-sphere exposure sum ?

78

Minimum pK_a ?

12

% buried

92

Peptide accession

Residue number A

120

Residue number B

222

Peptide name

Serine/threonine-protein kinase MRCK beta

Ligandability

Cysteine 120 of Serine/threonine-protein kinase MRCK beta

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 222 of Serine/threonine-protein kinase MRCK beta

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 MRCK beta between cysteines 222 and 262. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?

20

PDB code

Structure name

mrck beta in complex with fasudil

Structure deposition date

2011-08-29

Thiol separation (Å)

10

Half-sphere exposure sum ?

87

Minimum pK_a ?

14

% buried

100

Peptide accession

Residue number A

222

Residue number B

262

Peptide name

Serine/threonine-protein kinase MRCK beta

Ligandability

Cysteine 222 of Serine/threonine-protein kinase MRCK beta

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 262 of Serine/threonine-protein kinase MRCK beta

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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