a tool for identifying drug-targetable redox-active disulphides

Cyclin-T1

Intermolecular

Cysteine 261 and cysteine 27 of Protein Tat L

Cysteine 261 and cysteine 30 of Protein Tat L

Cysteine 261 and cysteine 27 of Protein Tat L

Cysteine 261 and cysteine 25 of Protein Tat L

Cysteine 261 and cysteine 261 L

Intramolecular

Cysteine 160 and cysteine 198

Cysteine 160 and cysteine 200

Cysteine 160 and cysteine 205

Cysteine 198 and cysteine 200

A redox-regulated disulphide may form between cysteine 261 of Cyclin-T1 and cysteine 27 of Protein Tat.

Details

Redox score ?

86

PDB code

Structure name

hiv-1 tar loop in complex with tat:aff4:p-tefb

Structure deposition date

2018-04-06

Thiol separation (Å)

4

Half-sphere exposure sum ?

nan

Minimum pK_a ?

6

% buried

8

Peptide A name

Cyclin-T1

Peptide B name

Protein Tat

Peptide A accession

Peptide B accession

Peptide A residue number

261

Peptide B residue number

27

Ligandability

Cysteine 261 of Cyclin-T1

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.

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 27 of Protein Tat

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 cysteine 261 of Cyclin-T1 and cysteine 30 of Protein Tat.

Details

Redox score ?

82

PDB code

Structure name

hiv-1 tar loop in complex with tat:aff4:p-tefb

Structure deposition date

2018-04-06

Thiol separation (Å)

4

Half-sphere exposure sum ?

nan

Minimum pK_a ?

8

% buried

9

Peptide A name

Cyclin-T1

Peptide B name

Protein Tat

Peptide A accession

Peptide B accession

Peptide A residue number

261

Peptide B residue number

30

Ligandability

Cysteine 261 of Cyclin-T1

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.

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 30 of Protein Tat

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 cysteine 261 of Cyclin-T1 and cysteine 27 of Protein Tat.

Details

Redox score ?

74

PDB code

Structure name

crystal structure of hiv-1 tat complexed with human p-tefb and aff4

Structure deposition date

2014-02-10

Thiol separation (Å)

4

Half-sphere exposure sum ?

51

Minimum pK_a ?

nan

% buried

nan

Peptide A name

Cyclin-T1

Peptide B name

Protein Tat

Peptide A accession

Peptide B accession

Peptide A residue number

261

Peptide B residue number

27

Ligandability

Cysteine 261 of Cyclin-T1

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.

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 27 of Protein Tat

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 cysteine 261 of Cyclin-T1 and cysteine 25 of Protein Tat.

Details

Redox score ?

74

PDB code

Structure name

hiv-1 tar loop in complex with tat:aff4:p-tefb

Structure deposition date

2018-04-06

Thiol separation (Å)

5

Half-sphere exposure sum ?

nan

Minimum pK_a ?

10

% buried

7

Peptide A name

Cyclin-T1

Peptide B name

Protein Tat

Peptide A accession

Peptide B accession

Peptide A residue number

261

Peptide B residue number

25

Ligandability

Cysteine 261 of Cyclin-T1

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.

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 25 of Protein Tat

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 Cyclin-T1 at cysteines 261 and 261. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?

51

PDB code

Structure name

crystal structure of hiv-1 tat complexed with human p-tefb and aff4

Structure deposition date

2014-02-10

Thiol separation (Å)

9

Half-sphere exposure sum ?

nan

Minimum pK_a ?

nan

% buried

nan

Peptide A name

Cyclin-T1

Peptide B name

Cyclin-T1

Peptide A accession

Peptide B accession

Peptide A residue number

261

Peptide B residue number

261

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.

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 Cyclin-T1 between cysteines 160 and 198.

Details

Redox score ?

67

PDB code

Structure name

cdk9/cyclin t in complex with can508

Structure deposition date

2011-09-01

Thiol separation (Å)

4

Half-sphere exposure sum ?

83

Minimum pK_a ?

8

% buried

76

Peptide accession

Residue number A

160

Residue number B

198

Peptide name

Cyclin-T1

Ligandability

Cysteine 160 of Cyclin-T1

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 198 of Cyclin-T1

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 Cyclin-T1 between cysteines 160 and 200. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?

41

PDB code

Structure name

crystal structure of human cdk9/cyclint1 in complex with mc180295

Structure deposition date

2020-03-22

Thiol separation (Å)

9

Half-sphere exposure sum ?

79

Minimum pK_a ?

8

% buried

87

Peptide accession

Residue number A

160

Residue number B

200

Peptide name

Cyclin-T1

Ligandability

Cysteine 160 of Cyclin-T1

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 200 of Cyclin-T1

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 Cyclin-T1 between cysteines 160 and 205. 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 p-tefb complex with aff4 and tat

Structure deposition date

2014-01-16

Thiol separation (Å)

9

Half-sphere exposure sum ?

75

Minimum pK_a ?

12

% buried

98

Peptide accession

Residue number A

160

Residue number B

205

Peptide name

Cyclin-T1

Ligandability

Cysteine 160 of Cyclin-T1

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 205 of Cyclin-T1

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 Cyclin-T1 between cysteines 198 and 200. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?

27

PDB code

Structure name

tar complex with hiv-1 tat-aff4-p-tefb

Structure deposition date

2016-07-29

Thiol separation (Å)

9

Half-sphere exposure sum ?

92

Minimum pK_a ?

12

% buried

94

Peptide accession

Residue number A

198

Residue number B

200

Peptide name

Cyclin-T1

Ligandability

Cysteine 198 of Cyclin-T1

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 200 of Cyclin-T1

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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