a tool for identifying drug-targetable redox-active disulphides

BRCA1-A complex subunit Abraxas 1

Intermolecular

Cysteine 296 and cysteine 298 of BRCA1-A complex subunit RAP80

Intramolecular

Cysteine 280 and cysteine 310

Cysteine 280 and cysteine 296

Cysteine 296 and cysteine 310

A redox-regulated disulphide may form between cysteine 296 of BRCA1-A complex subunit Abraxas 1 and cysteine 298 of BRCA1-A complex subunit RAP80. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?

33

PDB code

Structure name

crystal structure of the brca1-a complex

Structure deposition date

2018-06-21

Thiol separation (Å)

10

Half-sphere exposure sum ?

83

Minimum pK_a ?

8

% buried

92

Peptide A name

BRCA1-A complex subunit Abraxas 1

Peptide B name

BRCA1-A complex subunit RAP80

Peptide A accession

Peptide B accession

Peptide A residue number

296

Peptide B residue number

298

Ligandability

Cysteine 296 of BRCA1-A complex subunit Abraxas 1

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 298 of BRCA1-A complex subunit RAP80

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 BRCA1-A complex subunit Abraxas 1 between cysteines 280 and 310.

Details

Redox score ?

74

PDB code

Structure name

crystal structure of the brca1-a complex

Structure deposition date

2018-06-21

Thiol separation (Å)

3

Half-sphere exposure sum ?

60

Minimum pK_a ?

11

% buried

48

Peptide accession

Residue number A

280

Residue number B

310

Peptide name

BRCA1-A complex subunit Abraxas 1

Ligandability

Cysteine 280 of BRCA1-A complex subunit Abraxas 1

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 310 of BRCA1-A complex subunit Abraxas 1

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 BRCA1-A complex subunit Abraxas 1 between cysteines 280 and 296.

Details

Redox score ?

68

PDB code

Structure name

crystal structure of the brca1-a complex

Structure deposition date

2018-06-21

Thiol separation (Å)

5

Half-sphere exposure sum ?

77

Minimum pK_a ?

8

% buried

78

Peptide accession

Residue number A

280

Residue number B

296

Peptide name

BRCA1-A complex subunit Abraxas 1

Ligandability

Cysteine 280 of BRCA1-A complex subunit Abraxas 1

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 BRCA1-A complex subunit Abraxas 1

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 BRCA1-A complex subunit Abraxas 1 between cysteines 296 and 310. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?

52

PDB code

Structure name

crystal structure of the brca1-a complex

Structure deposition date

2018-06-21

Thiol separation (Å)

8

Half-sphere exposure sum ?

65

Minimum pK_a ?

8

% buried

56

Peptide accession

Residue number A

296

Residue number B

310

Peptide name

BRCA1-A complex subunit Abraxas 1

Ligandability

Cysteine 296 of BRCA1-A complex subunit Abraxas 1

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 310 of BRCA1-A complex subunit Abraxas 1

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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