a tool for identifying drug-targetable redox-active disulphides

Meprin A subunit alpha

Intermolecular

Cysteine 308 and cysteine 308

Intramolecular

Cysteine 557 and cysteine 559

Cysteine 107 and cysteine 259

Cysteine 269 and cysteine 277

Cysteine 343 and cysteine 431

Cysteine 128 and cysteine 147

Cysteine 489 and cysteine 559

Cysteine 489 and cysteine 557

A redox-regulated disulphide may form between two units of Meprin A subunit alpha at cysteines 308 and 308.

Details

Redox score ?

81

PDB code

Structure name

human pro-meprin alpha (zymogen state)

Structure deposition date

2022-03-12

Thiol separation (Å)

3

Half-sphere exposure sum ?

50

Minimum pK_a ?

9

% buried

24

Peptide A name

Meprin A subunit alpha

Peptide B name

Meprin A subunit alpha

Peptide A accession

Peptide B accession

Peptide A residue number

308

Peptide B residue number

308

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.

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 Meprin A subunit alpha between cysteines 557 and 559.

Details

Redox score ?

87

PDB code

Structure name

human meprin alpha inhibitory complex with compound 10d (n~3~,n~3~- bis[(2h-1,3-benzodioxol-5-yl)methyl]-n-hydroxy-beta-alaninamide)

Structure deposition date

2022-03-12

Thiol separation (Å)

2

Half-sphere exposure sum ?

50

Minimum pK_a ?

nan

% buried

nan

Peptide accession

Residue number A

557

Residue number B

559

Peptide name

Meprin A subunit alpha

Ligandability

Cysteine 557 of Meprin A subunit alpha

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 559 of Meprin A subunit alpha

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 Meprin A subunit alpha between cysteines 107 and 259.

Details

Redox score ?

84

PDB code

Structure name

human meprin alpha inhibitory complex with compound 10d (n~3~,n~3~- bis[(2h-1,3-benzodioxol-5-yl)methyl]-n-hydroxy-beta-alaninamide)

Structure deposition date

2022-03-12

Thiol separation (Å)

2

Half-sphere exposure sum ?

53

Minimum pK_a ?

nan

% buried

nan

Peptide accession

Residue number A

107

Residue number B

259

Peptide name

Meprin A subunit alpha

Ligandability

Cysteine 107 of Meprin A subunit alpha

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 259 of Meprin A subunit alpha

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 Meprin A subunit alpha between cysteines 269 and 277.

Details

Redox score ?

82

PDB code

Structure name

meprin alpha helix in complex with fetuin-b

Structure deposition date

2022-03-13

Thiol separation (Å)

2

Half-sphere exposure sum ?

62

Minimum pK_a ?

nan

% buried

nan

Peptide accession

Residue number A

269

Residue number B

277

Peptide name

Meprin A subunit alpha

Ligandability

Cysteine 269 of Meprin A subunit alpha

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 277 of Meprin A subunit alpha

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 Meprin A subunit alpha between cysteines 343 and 431.

Details

Redox score ?

82

PDB code

Structure name

human meprin alpha inhibitory complex with compound 10d (n~3~,n~3~- bis[(2h-1,3-benzodioxol-5-yl)methyl]-n-hydroxy-beta-alaninamide)

Structure deposition date

2022-03-12

Thiol separation (Å)

2

Half-sphere exposure sum ?

60

Minimum pK_a ?

nan

% buried

nan

Peptide accession

Residue number A

343

Residue number B

431

Peptide name

Meprin A subunit alpha

Ligandability

Cysteine 343 of Meprin A subunit alpha

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 431 of Meprin A subunit alpha

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 Meprin A subunit alpha between cysteines 128 and 147.

Details

Redox score ?

80

PDB code

Structure name

human pro-meprin alpha (zymogen state)

Structure deposition date

2022-03-12

Thiol separation (Å)

2

Half-sphere exposure sum ?

88

Minimum pK_a ?

nan

% buried

nan

Peptide accession

Residue number A

128

Residue number B

147

Peptide name

Meprin A subunit alpha

Ligandability

Cysteine 128 of Meprin A subunit alpha

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 147 of Meprin A subunit alpha

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 Meprin A subunit alpha between cysteines 489 and 559.

Details

Redox score ?

64

PDB code

Structure name

human pro-meprin alpha (zymogen state)

Structure deposition date

2022-03-12

Thiol separation (Å)

5

Half-sphere exposure sum ?

70

Minimum pK_a ?

12

% buried

nan

Peptide accession

Residue number A

489

Residue number B

559

Peptide name

Meprin A subunit alpha

Ligandability

Cysteine 489 of Meprin A subunit alpha

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 559 of Meprin A subunit alpha

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 Meprin A subunit alpha between cysteines 489 and 557. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?

60

PDB code

Structure name

human meprin alpha inhibitory complex with compound 10d (n~3~,n~3~- bis[(2h-1,3-benzodioxol-5-yl)methyl]-n-hydroxy-beta-alaninamide)

Structure deposition date

2022-03-12

Thiol separation (Å)

5

Half-sphere exposure sum ?

63

Minimum pK_a ?

12

% buried

nan

Peptide accession

Residue number A

489

Residue number B

557

Peptide name

Meprin A subunit alpha

Ligandability

Cysteine 489 of Meprin A subunit alpha

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 557 of Meprin A subunit alpha

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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