a tool for identifying drug-targetable redox-active disulphides

Caspase-4

Intermolecular

Cysteine 273 and cysteine 331

Cysteine 105 and cysteine 331

Intramolecular

Cysteine 336 and cysteine 337

Cysteine 331 and cysteine 333

Cysteine 109 and cysteine 118

Cysteine 109 and cysteine 336

Cysteine 329 and cysteine 337

A redox-regulated disulphide may form between two units of Caspase-4 at cysteines 273 and 331.

Details

Redox score ?

75

PDB code

Structure name

caspase-11 c254a p22/p10 in complex with mouse gsdmd-c domain

Structure deposition date

2019-08-01

Thiol separation (Å)

4

Half-sphere exposure sum ?

54

Minimum pK_a ?

9

% buried

18

Peptide A name

Caspase-4

Peptide B name

Caspase-4

Peptide A accession

Peptide B accession

Peptide A residue number

273

Peptide B residue number

331

Ligandability

Cysteine 273 of Caspase-4

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 331 of Caspase-4

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 Caspase-4 at cysteines 105 and 331.

Details

Redox score ?

62

PDB code

Structure name

caspase-11 c254a p22/p10 in complex with mouse gsdmd-c domain

Structure deposition date

2019-08-01

Thiol separation (Å)

7

Half-sphere exposure sum ?

56

Minimum pK_a ?

9

% buried

25

Peptide A name

Caspase-4

Peptide B name

Caspase-4

Peptide A accession

Peptide B accession

Peptide A residue number

105

Peptide B residue number

331

Ligandability

Cysteine 105 of Caspase-4

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 331 of Caspase-4

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 Caspase-4 between cysteines 336 and 337.

Details

Redox score ?

74

PDB code

Structure name

crystal structure of human caspase-4

Structure deposition date

2019-01-24

Thiol separation (Å)

3

Half-sphere exposure sum ?

55

Minimum pK_a ?

10

% buried

28

Peptide accession

Residue number A

336

Residue number B

337

Peptide name

Caspase-4

Ligandability

Cysteine 336 of Caspase-4

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 337 of Caspase-4

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 Caspase-4 between cysteines 331 and 333. 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

caspase-11 c254a p22/p10 in complex with mouse gsdmd-c domain

Structure deposition date

2019-08-01

Thiol separation (Å)

7

Half-sphere exposure sum ?

43

Minimum pK_a ?

9

% buried

12

Peptide accession

Residue number A

331

Residue number B

333

Peptide name

Caspase-4

Ligandability

Cysteine 331 of Caspase-4

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 333 of Caspase-4

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 Caspase-4 between cysteines 109 and 118. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?

49

PDB code

Structure name

caspase-4 p22/p10 c258a in complex with human gsdmd-c domain

Structure deposition date

2019-08-01

Thiol separation (Å)

9

Half-sphere exposure sum ?

51

Minimum pK_a ?

10

% buried

33

Peptide accession

Residue number A

109

Residue number B

118

Peptide name

Caspase-4

Ligandability

Cysteine 109 of Caspase-4

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 118 of Caspase-4

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 Caspase-4 between cysteines 109 and 336. 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

p32 of caspase-4 c258a mutant

Structure deposition date

2022-01-26

Thiol separation (Å)

8

Half-sphere exposure sum ?

54

Minimum pK_a ?

10

% buried

28

Peptide accession

Residue number A

109

Residue number B

336

Peptide name

Caspase-4

Ligandability

Cysteine 109 of Caspase-4

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 336 of Caspase-4

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 Caspase-4 between cysteines 329 and 337. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?

36

PDB code

Structure name

p32 of caspase-4 c258a mutant

Structure deposition date

2022-01-26

Thiol separation (Å)

10

Half-sphere exposure sum ?

60

Minimum pK_a ?

11

% buried

42

Peptide accession

Residue number A

329

Residue number B

337

Peptide name

Caspase-4

Ligandability

Cysteine 329 of Caspase-4

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 337 of Caspase-4

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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