a tool for identifying drug-targetable redox-active disulphides

DNA dC->dU-editing enzyme APOBEC-3C

Intramolecular

Cysteine 97 and cysteine 100

Cysteine 65 and cysteine 70

Cysteine 36 and cysteine 156 L

Cysteine 97 and cysteine 130 L

Cysteine 70 and cysteine 100

Cysteine 65 and cysteine 100

A redox-regulated disulphide may form within DNA dC->dU-editing enzyme APOBEC-3C between cysteines 97 and 100.

Details

Redox score ?

72

PDB code

Structure name

crystal structure of the human apobec3c having hiv-1 vif-binding interface

Structure deposition date

2011-12-09

Thiol separation (Å)

3

Half-sphere exposure sum ?

64

Minimum pK_a ?

10

% buried

nan

Peptide accession

Residue number A

97

Residue number B

100

Peptide name

DNA dC->dU-editing enzyme APOBEC-3C

Ligandability

Cysteine 97 of DNA dC->dU-editing enzyme APOBEC-3C

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 100 of DNA dC->dU-editing enzyme APOBEC-3C

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 DNA dC->dU-editing enzyme APOBEC-3C between cysteines 65 and 70.

Details

Redox score ?

61

PDB code

Structure name

crystal structure of the human apobec3c having hiv-1 vif-binding interface

Structure deposition date

2011-12-09

Thiol separation (Å)

6

Half-sphere exposure sum ?

61

Minimum pK_a ?

9

% buried

28

Peptide accession

Residue number A

65

Residue number B

70

Peptide name

DNA dC->dU-editing enzyme APOBEC-3C

Ligandability

Cysteine 65 of DNA dC->dU-editing enzyme APOBEC-3C

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 70 of DNA dC->dU-editing enzyme APOBEC-3C

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 DNA dC->dU-editing enzyme APOBEC-3C between cysteines 36 and 156.

Details

Redox score ?

61

PDB code

Structure name

crystal structure of the human apobec3c having hiv-1 vif-binding interface

Structure deposition date

2012-02-22

Thiol separation (Å)

5

Half-sphere exposure sum ?

87

Minimum pK_a ?

9

% buried

100

Peptide accession

Residue number A

36

Residue number B

156

Peptide name

DNA dC->dU-editing enzyme APOBEC-3C

Ligandability

Cysteine 36 of DNA dC->dU-editing enzyme APOBEC-3C

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 156 of DNA dC->dU-editing enzyme APOBEC-3C

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.

Ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within DNA dC->dU-editing enzyme APOBEC-3C between cysteines 97 and 130. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?

50

PDB code

Structure name

crystal structure of the human apobec3c having hiv-1 vif-binding interface

Structure deposition date

2012-02-22

Thiol separation (Å)

9

Half-sphere exposure sum ?

55

Minimum pK_a ?

5

% buried

28

Peptide accession

Residue number A

97

Residue number B

130

Peptide name

DNA dC->dU-editing enzyme APOBEC-3C

Ligandability

Cysteine 97 of DNA dC->dU-editing enzyme APOBEC-3C

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 130 of DNA dC->dU-editing enzyme APOBEC-3C

Ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

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.

Ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within DNA dC->dU-editing enzyme APOBEC-3C between cysteines 70 and 100. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?

39

PDB code

Structure name

crystal structure of the human apobec3c having hiv-1 vif-binding interface

Structure deposition date

2012-02-22

Thiol separation (Å)

9

Half-sphere exposure sum ?

61

Minimum pK_a ?

10

% buried

60

Peptide accession

Residue number A

70

Residue number B

100

Peptide name

DNA dC->dU-editing enzyme APOBEC-3C

Ligandability

Cysteine 70 of DNA dC->dU-editing enzyme APOBEC-3C

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 100 of DNA dC->dU-editing enzyme APOBEC-3C

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 DNA dC->dU-editing enzyme APOBEC-3C between cysteines 65 and 100. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?

38

PDB code

Structure name

crystal structure of the human apobec3c having hiv-1 vif-binding interface

Structure deposition date

2011-12-09

Thiol separation (Å)

10

Half-sphere exposure sum ?

55

Minimum pK_a ?

9

% buried

nan

Peptide accession

Residue number A

65

Residue number B

100

Peptide name

DNA dC->dU-editing enzyme APOBEC-3C

Ligandability

Cysteine 65 of DNA dC->dU-editing enzyme APOBEC-3C

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 100 of DNA dC->dU-editing enzyme APOBEC-3C

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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