a tool for identifying drug-targetable redox-active disulphides

B-cell receptor CD22

Intramolecular

Cysteine 44 and cysteine 102

Cysteine 265 and cysteine 309

Cysteine 39 and cysteine 167

Cysteine 161 and cysteine 219

Cysteine 308 and cysteine 309

Cysteine 265 and cysteine 308

A redox-regulated disulphide may form within B-cell receptor CD22 between cysteines 44 and 102.

Details

Redox score ?

82

PDB code

Structure name

crystal structure of human cd22 ig domains 1-3 in complex with alpha 2-6 sialyllactose

Structure deposition date

2017-04-21

Thiol separation (Å)

2

Half-sphere exposure sum ?

71

Minimum pK_a ?

nan

% buried

nan

Peptide accession

Residue number A

44

Residue number B

102

Peptide name

B-cell receptor CD22

Ligandability

Cysteine 44 of B-cell receptor CD22

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 102 of B-cell receptor CD22

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 B-cell receptor CD22 between cysteines 265 and 309.

Details

Redox score ?

81

PDB code

Structure name

cd22 d1-d3 in complex with therapeutic fab epratuzumab

Structure deposition date

2017-04-24

Thiol separation (Å)

2

Half-sphere exposure sum ?

83

Minimum pK_a ?

nan

% buried

nan

Peptide accession

Residue number A

265

Residue number B

309

Peptide name

B-cell receptor CD22

Ligandability

Cysteine 265 of B-cell receptor CD22

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 309 of B-cell receptor CD22

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 B-cell receptor CD22 between cysteines 39 and 167.

Details

Redox score ?

80

PDB code

Structure name

cd22 d1-d3 in complex with therapeutic fab epratuzumab

Structure deposition date

2017-04-24

Thiol separation (Å)

2

Half-sphere exposure sum ?

69

Minimum pK_a ?

nan

% buried

nan

Peptide accession

Residue number A

39

Residue number B

167

Peptide name

B-cell receptor CD22

Ligandability

Cysteine 39 of B-cell receptor CD22

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 167 of B-cell receptor CD22

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 B-cell receptor CD22 between cysteines 161 and 219.

Details

Redox score ?

79

PDB code

Structure name

crystal structure of human cd22 ig domains 1-3 in complex with alpha 2-6 sialyllactose

Structure deposition date

2017-04-21

Thiol separation (Å)

2

Half-sphere exposure sum ?

78

Minimum pK_a ?

nan

% buried

nan

Peptide accession

Residue number A

161

Residue number B

219

Peptide name

B-cell receptor CD22

Ligandability

Cysteine 161 of B-cell receptor CD22

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 219 of B-cell receptor CD22

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 B-cell receptor CD22 between cysteines 308 and 309. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?

48

PDB code

Structure name

crystal structure of human cd22 ig domains 1-3 in complex with alpha 2-6 sialyllactose

Structure deposition date

2017-04-21

Thiol separation (Å)

7

Half-sphere exposure sum ?

79

Minimum pK_a ?

10

% buried

nan

Peptide accession

Residue number A

308

Residue number B

309

Peptide name

B-cell receptor CD22

Ligandability

Cysteine 308 of B-cell receptor CD22

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 309 of B-cell receptor CD22

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 B-cell receptor CD22 between cysteines 265 and 308. 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 human cd22 ig domains 1-3

Structure deposition date

2017-04-21

Thiol separation (Å)

9

Half-sphere exposure sum ?

73

Minimum pK_a ?

10

% buried

nan

Peptide accession

Residue number A

265

Residue number B

308

Peptide name

B-cell receptor CD22

Ligandability

Cysteine 265 of B-cell receptor CD22

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 308 of B-cell receptor CD22

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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