a tool for identifying drug-targetable redox-active disulphides

Carboxylic ester hydrolase

Intramolecular

Cysteine 256 and cysteine 267

Cysteine 70 and cysteine 99

Cysteine 71 and cysteine 99

Cysteine 70 and cysteine 71

A redox-regulated disulphide may form within Carboxylic ester hydrolase between cysteines 256 and 267.

Details

Redox score ?

84

PDB code

Structure name

pig liver esterase 5 (ple5)

Structure deposition date

2016-02-03

Thiol separation (Å)

2

Half-sphere exposure sum ?

52

Minimum pK_a ?

nan

% buried

nan

Peptide accession

Residue number A

256

Residue number B

267

Peptide name

Carboxylic ester hydrolase

Ligandability

Cysteine 256 of Carboxylic ester hydrolase

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 267 of Carboxylic ester hydrolase

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 Carboxylic ester hydrolase between cysteines 70 and 99.

Details

Redox score ?

82

PDB code

Structure name

pig liver esterase 5 (ple5)

Structure deposition date

2016-02-03

Thiol separation (Å)

2

Half-sphere exposure sum ?

81

Minimum pK_a ?

nan

% buried

nan

Peptide accession

Residue number A

70

Residue number B

99

Peptide name

Carboxylic ester hydrolase

Ligandability

Cysteine 70 of Carboxylic ester hydrolase

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 99 of Carboxylic ester hydrolase

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 Carboxylic ester hydrolase between cysteines 71 and 99. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?

43

PDB code

Structure name

pig liver esterase 5 (ple5)

Structure deposition date

2016-02-03

Thiol separation (Å)

7

Half-sphere exposure sum ?

82

Minimum pK_a ?

13

% buried

nan

Peptide accession

Residue number A

71

Residue number B

99

Peptide name

Carboxylic ester hydrolase

Ligandability

Cysteine 71 of Carboxylic ester hydrolase

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 99 of Carboxylic ester hydrolase

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 Carboxylic ester hydrolase between cysteines 70 and 71. 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

pig liver esterase 5 (ple5)

Structure deposition date

2016-02-03

Thiol separation (Å)

8

Half-sphere exposure sum ?

85

Minimum pK_a ?

13

% buried

nan

Peptide accession

Residue number A

70

Residue number B

71

Peptide name

Carboxylic ester hydrolase

Ligandability

Cysteine 70 of Carboxylic ester hydrolase

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 71 of Carboxylic ester hydrolase

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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