a tool for identifying drug-targetable redox-active disulphides

Repulsive guidance molecule A

Intramolecular

Cysteine 76 and cysteine 115

Cysteine 48 and cysteine 93

Cysteine 53 and cysteine 85

Cysteine 53 and cysteine 93

Cysteine 48 and cysteine 53

Cysteine 85 and cysteine 93

A redox-regulated disulphide may form within Repulsive guidance molecule A between cysteines 76 and 115.

Details

Redox score ?

88

PDB code

Structure name

crystal structure of the human rgma-bmp2 complex

Structure deposition date

2015-03-27

Thiol separation (Å)

2

Half-sphere exposure sum ?

45

Minimum pK_a ?

nan

% buried

nan

Peptide accession

Residue number A

76

Residue number B

115

Peptide name

Repulsive guidance molecule A

Ligandability

Cysteine 76 of Repulsive guidance molecule A

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 115 of Repulsive guidance molecule A

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 Repulsive guidance molecule A between cysteines 48 and 93.

Details

Redox score ?

87

PDB code

Structure name

crystal structure of the human rgma-bmp2 complex

Structure deposition date

2015-03-27

Thiol separation (Å)

2

Half-sphere exposure sum ?

51

Minimum pK_a ?

nan

% buried

nan

Peptide accession

Residue number A

48

Residue number B

93

Peptide name

Repulsive guidance molecule A

Ligandability

Cysteine 48 of Repulsive guidance molecule A

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 93 of Repulsive guidance molecule A

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 Repulsive guidance molecule A between cysteines 53 and 85.

Details

Redox score ?

81

PDB code

Structure name

crystal structure of the human rgma-bmp2 complex

Structure deposition date

2015-03-27

Thiol separation (Å)

2

Half-sphere exposure sum ?

63

Minimum pK_a ?

nan

% buried

nan

Peptide accession

Residue number A

53

Residue number B

85

Peptide name

Repulsive guidance molecule A

Ligandability

Cysteine 53 of Repulsive guidance molecule A

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 of Repulsive guidance molecule A

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 Repulsive guidance molecule A between cysteines 53 and 93. 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 human rgma-bmp2 complex

Structure deposition date

2015-03-27

Thiol separation (Å)

8

Half-sphere exposure sum ?

62

Minimum pK_a ?

nan

% buried

nan

Peptide accession

Residue number A

53

Residue number B

93

Peptide name

Repulsive guidance molecule A

Ligandability

Cysteine 53 of Repulsive guidance molecule A

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 93 of Repulsive guidance molecule A

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 Repulsive guidance molecule A between cysteines 48 and 53. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?

49

PDB code

Structure name

crystal structure of the human rgma-bmp2 complex

Structure deposition date

2015-03-27

Thiol separation (Å)

8

Half-sphere exposure sum ?

57

Minimum pK_a ?

nan

% buried

nan

Peptide accession

Residue number A

48

Residue number B

53

Peptide name

Repulsive guidance molecule A

Ligandability

Cysteine 48 of Repulsive guidance molecule A

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 53 of Repulsive guidance molecule A

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 Repulsive guidance molecule A between cysteines 85 and 93. 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

crystal structure of the human rgma-bmp2 complex

Structure deposition date

2015-03-27

Thiol separation (Å)

9

Half-sphere exposure sum ?

57

Minimum pK_a ?

nan

% buried

nan

Peptide accession

Residue number A

85

Residue number B

93

Peptide name

Repulsive guidance molecule A

Ligandability

Cysteine 85 of Repulsive guidance molecule A

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 93 of Repulsive guidance molecule A

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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