a tool for identifying drug-targetable redox-active disulphides

Protein JTB

Intramolecular

Cysteine 63 and cysteine 74

Cysteine 48 and cysteine 85

Cysteine 60 and cysteine 96

Cysteine 60 and cysteine 63

Cysteine 60 and cysteine 74

A redox-regulated disulphide may form within Protein JTB between cysteines 63 and 74 (24 and 35 respectively in this structure).

Details

Redox score ?

89

PDB code

Structure name

solution structure of the extracellular domain of jtb

Structure deposition date

2009-06-10

Thiol separation (Å)

2

Half-sphere exposure sum ?

52

Minimum pK_a ?

nan

% buried

nan

Peptide accession

Residue number A

63

Residue number B

74

Peptide name

Protein JTB

Ligandability

Cysteine 63 of Protein JTB

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 74 of Protein JTB

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 Protein JTB between cysteines 48 and 85 (9 and 46 respectively in this structure).

Details

Redox score ?

86

PDB code

Structure name

solution structure of the extracellular domain of jtb

Structure deposition date

2009-06-10

Thiol separation (Å)

2

Half-sphere exposure sum ?

46

Minimum pK_a ?

nan

% buried

nan

Peptide accession

Residue number A

48

Residue number B

85

Peptide name

Protein JTB

Ligandability

Cysteine 48 of Protein JTB

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 Protein JTB

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 Protein JTB between cysteines 60 and 96 (21 and 57 respectively in this structure).

Details

Redox score ?

85

PDB code

Structure name

solution structure of the extracellular domain of jtb

Structure deposition date

2009-06-10

Thiol separation (Å)

2

Half-sphere exposure sum ?

54

Minimum pK_a ?

nan

% buried

nan

Peptide accession

Residue number A

60

Residue number B

96

Peptide name

Protein JTB

Ligandability

Cysteine 60 of Protein JTB

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 96 of Protein JTB

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 Protein JTB between cysteines 60 and 63 (21 and 24 respectively in this structure). 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

solution structure of the extracellular domain of jtb

Structure deposition date

2009-06-10

Thiol separation (Å)

8

Half-sphere exposure sum ?

52

Minimum pK_a ?

nan

% buried

nan

Peptide accession

Residue number A

60

Residue number B

63

Peptide name

Protein JTB

Ligandability

Cysteine 60 of Protein JTB

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 63 of Protein JTB

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 Protein JTB between cysteines 60 and 74 (21 and 35 respectively in this structure). However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?

45

PDB code

Structure name

solution structure of the extracellular domain of jtb

Structure deposition date

2009-06-10

Thiol separation (Å)

9

Half-sphere exposure sum ?

54

Minimum pK_a ?

nan

% buried

nan

Peptide accession

Residue number A

60

Residue number B

74

Peptide name

Protein JTB

Ligandability

Cysteine 60 of Protein JTB

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 74 of Protein JTB

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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