a tool for identifying drug-targetable redox-active disulphides

Liver X nuclear receptor beta

Intramolecular

Cysteine 141 and cysteine 144

Cysteine 125 and cysteine 141

Cysteine 104 and cysteine 107

Cysteine 90 and cysteine 104

Cysteine 125 and cysteine 131

Cysteine 90 and cysteine 107

Cysteine 131 and cysteine 141

Cysteine 131 and cysteine 144

Cysteine 125 and cysteine 144

Cysteine 87 and cysteine 90

Cysteine 87 and cysteine 104

Cysteine 87 and cysteine 107

Cysteine 107 and cysteine 149

Cysteine 104 and cysteine 149

Cysteine 87 and cysteine 149

Cysteine 90 and cysteine 149

A redox-regulated disulphide may form within Liver X nuclear receptor beta between cysteines 141 and 144.

Details

Redox score ?

92

PDB code

Structure name

crystal structure of liganded hrxr-alpha/hlxr-beta heterodimer on dna

Structure deposition date

2013-11-24

Thiol separation (Å)

4

Half-sphere exposure sum ?

61

Minimum pK_a ?

0

% buried

54

Peptide accession

Residue number A

141

Residue number B

144

Peptide name

Liver X nuclear receptor beta

Ligandability

Cysteine 141 of Liver X nuclear receptor 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 144 of Liver X nuclear receptor 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 Liver X nuclear receptor beta between cysteines 125 and 141.

Details

Redox score ?

86

PDB code

Structure name

crystal structure of liganded hrxr-alpha/hlxr-beta heterodimer on dna

Structure deposition date

2013-11-24

Thiol separation (Å)

4

Half-sphere exposure sum ?

47

Minimum pK_a ?

7

% buried

12

Peptide accession

Residue number A

125

Residue number B

141

Peptide name

Liver X nuclear receptor beta

Ligandability

Cysteine 125 of Liver X nuclear receptor 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 141 of Liver X nuclear receptor 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 Liver X nuclear receptor beta between cysteines 104 and 107.

Details

Redox score ?

83

PDB code

Structure name

crystal structure of liganded hrxr-alpha/hlxr-beta heterodimer on dna

Structure deposition date

2013-11-24

Thiol separation (Å)

4

Half-sphere exposure sum ?

69

Minimum pK_a ?

4

% buried

83

Peptide accession

Residue number A

104

Residue number B

107

Peptide name

Liver X nuclear receptor beta

Ligandability

Cysteine 104 of Liver X nuclear receptor 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 107 of Liver X nuclear receptor 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 Liver X nuclear receptor beta between cysteines 90 and 104.

Details

Redox score ?

82

PDB code

Structure name

crystal structure of liganded hrxr-alpha/hlxr-beta heterodimer on dna

Structure deposition date

2013-11-24

Thiol separation (Å)

4

Half-sphere exposure sum ?

62

Minimum pK_a ?

5

% buried

68

Peptide accession

Residue number A

90

Residue number B

104

Peptide name

Liver X nuclear receptor beta

Ligandability

Cysteine 90 of Liver X nuclear receptor 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 104 of Liver X nuclear receptor 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 Liver X nuclear receptor beta between cysteines 125 and 131.

Details

Redox score ?

80

PDB code

Structure name

crystal structure of liganded hrxr-alpha/hlxr-beta heterodimer on dna

Structure deposition date

2013-11-24

Thiol separation (Å)

4

Half-sphere exposure sum ?

59

Minimum pK_a ?

8

% buried

38

Peptide accession

Residue number A

125

Residue number B

131

Peptide name

Liver X nuclear receptor beta

Ligandability

Cysteine 125 of Liver X nuclear receptor 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 131 of Liver X nuclear receptor 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 Liver X nuclear receptor beta between cysteines 90 and 107.

Details

Redox score ?

80

PDB code

Structure name

crystal structure of liganded hrxr-alpha/hlxr-beta heterodimer on dna

Structure deposition date

2013-11-24

Thiol separation (Å)

4

Half-sphere exposure sum ?

74

Minimum pK_a ?

5

% buried

73

Peptide accession

Residue number A

90

Residue number B

107

Peptide name

Liver X nuclear receptor beta

Ligandability

Cysteine 90 of Liver X nuclear receptor 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 107 of Liver X nuclear receptor 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 Liver X nuclear receptor beta between cysteines 131 and 141.

Details

Redox score ?

79

PDB code

Structure name

crystal structure of liganded hrxr-alpha/hlxr-beta heterodimer on dna

Structure deposition date

2013-11-24

Thiol separation (Å)

4

Half-sphere exposure sum ?

49

Minimum pK_a ?

10

% buried

12

Peptide accession

Residue number A

131

Residue number B

141

Peptide name

Liver X nuclear receptor beta

Ligandability

Cysteine 131 of Liver X nuclear receptor 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 141 of Liver X nuclear receptor 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 Liver X nuclear receptor beta between cysteines 131 and 144.

Details

Redox score ?

78

PDB code

Structure name

crystal structure of liganded hrxr-alpha/hlxr-beta heterodimer on dna

Structure deposition date

2013-11-24

Thiol separation (Å)

4

Half-sphere exposure sum ?

64

Minimum pK_a ?

8

% buried

43

Peptide accession

Residue number A

131

Residue number B

144

Peptide name

Liver X nuclear receptor beta

Ligandability

Cysteine 131 of Liver X nuclear receptor 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 144 of Liver X nuclear receptor 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 Liver X nuclear receptor beta between cysteines 125 and 144.

Details

Redox score ?

73

PDB code

Structure name

crystal structure of liganded hrxr-alpha/hlxr-beta heterodimer on dna

Structure deposition date

2013-11-24

Thiol separation (Å)

4

Half-sphere exposure sum ?

63

Minimum pK_a ?

10

% buried

52

Peptide accession

Residue number A

125

Residue number B

144

Peptide name

Liver X nuclear receptor beta

Ligandability

Cysteine 125 of Liver X nuclear receptor 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 144 of Liver X nuclear receptor 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 Liver X nuclear receptor beta between cysteines 87 and 90.

Details

Redox score ?

65

PDB code

Structure name

crystal structure of liganded hrxr-alpha/hlxr-beta heterodimer on dna

Structure deposition date

2013-11-24

Thiol separation (Å)

4

Half-sphere exposure sum ?

66

Minimum pK_a ?

13

% buried

nan

Peptide accession

Residue number A

87

Residue number B

90

Peptide name

Liver X nuclear receptor beta

Ligandability

Cysteine 87 of Liver X nuclear receptor 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 90 of Liver X nuclear receptor 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 Liver X nuclear receptor beta between cysteines 87 and 104.

Details

Redox score ?

64

PDB code

Structure name

crystal structure of liganded hrxr-alpha/hlxr-beta heterodimer on dna

Structure deposition date

2013-11-24

Thiol separation (Å)

4

Half-sphere exposure sum ?

59

Minimum pK_a ?

14

% buried

nan

Peptide accession

Residue number A

87

Residue number B

104

Peptide name

Liver X nuclear receptor beta

Ligandability

Cysteine 87 of Liver X nuclear receptor 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 104 of Liver X nuclear receptor 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 Liver X nuclear receptor beta between cysteines 87 and 107.

Details

Redox score ?

63

PDB code

Structure name

crystal structure of liganded hrxr-alpha/hlxr-beta heterodimer on dna

Structure deposition date

2013-11-24

Thiol separation (Å)

4

Half-sphere exposure sum ?

71

Minimum pK_a ?

13

% buried

74

Peptide accession

Residue number A

87

Residue number B

107

Peptide name

Liver X nuclear receptor beta

Ligandability

Cysteine 87 of Liver X nuclear receptor 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 107 of Liver X nuclear receptor 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 Liver X nuclear receptor beta between cysteines 107 and 149. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?

58

PDB code

Structure name

crystal structure of liganded hrxr-alpha/hlxr-beta heterodimer on dna

Structure deposition date

2013-11-24

Thiol separation (Å)

5

Half-sphere exposure sum ?

79

Minimum pK_a ?

12

% buried

94

Peptide accession

Residue number A

107

Residue number B

149

Peptide name

Liver X nuclear receptor beta

Ligandability

Cysteine 107 of Liver X nuclear receptor 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 149 of Liver X nuclear receptor 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 Liver X nuclear receptor beta between cysteines 104 and 149. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?

54

PDB code

Structure name

crystal structure of liganded hrxr-alpha/hlxr-beta heterodimer on dna

Structure deposition date

2013-11-24

Thiol separation (Å)

9

Half-sphere exposure sum ?

65

Minimum pK_a ?

4

% buried

88

Peptide accession

Residue number A

104

Residue number B

149

Peptide name

Liver X nuclear receptor beta

Ligandability

Cysteine 104 of Liver X nuclear receptor 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 149 of Liver X nuclear receptor 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 Liver X nuclear receptor beta between cysteines 87 and 149. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?

44

PDB code

Structure name

crystal structure of liganded hrxr-alpha/hlxr-beta heterodimer on dna

Structure deposition date

2013-11-24

Thiol separation (Å)

8

Half-sphere exposure sum ?

67

Minimum pK_a ?

12

% buried

80

Peptide accession

Residue number A

87

Residue number B

149

Peptide name

Liver X nuclear receptor beta

Ligandability

Cysteine 87 of Liver X nuclear receptor 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 149 of Liver X nuclear receptor 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 Liver X nuclear receptor beta between cysteines 90 and 149. 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

crystal structure of liganded hrxr-alpha/hlxr-beta heterodimer on dna

Structure deposition date

2013-11-24

Thiol separation (Å)

9

Half-sphere exposure sum ?

73

Minimum pK_a ?

12

% buried

nan

Peptide accession

Residue number A

90

Residue number B

149

Peptide name

Liver X nuclear receptor beta

Ligandability

Cysteine 90 of Liver X nuclear receptor 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 149 of Liver X nuclear receptor 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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