ReDisulphID

a tool for identifying drug-targetable redox-active disulphides

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PI-stichotoxin-She2a

Intermolecular
Cysteine 72 of Chymotrypsin-like elastase family member 1 and cysteine 12
Cysteine 623 of Plasminogen and cysteine 40
Cysteine 56 of Chymotrypsin-like elastase family member 1 and cysteine 12
Cysteine 607 of Plasminogen and cysteine 40
A redox-regulated disulphide may form between cysteine 72 of Chymotrypsin-like elastase family member 1 and cysteine 12 of PI-stichotoxin-She2a. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
43
PDB code
3uou
Structure name
crystal structure of the kunitz-type protease inhibitor shpi-1 lys13leu mutant in complex with pancreatic elastase
Structure deposition date
2011-11-17
Thiol separation (Å)
8
Half-sphere exposure sum ?
102
Minimum pKa ?
nan
% buried
nan
Peptide A name
Chymotrypsin-like elastase family member 1
Peptide B name
PI-stichotoxin-She2a
Peptide A accession
P00772
Peptide B accession
P31713
Peptide A residue number
72
Peptide B residue number
12

Ligandability

Cysteine 72 of Chymotrypsin-like elastase family member 1

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 12 of PI-stichotoxin-She2a

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 cysteine 623 of Plasminogen and cysteine 40 of Kunitz-type serine protease inhibitor textilinin-1 (604 and 16 respectively in this structure). However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
38
PDB code
3uir
Structure name
crystal structure of the plasmin-textilinin-1 complex
Structure deposition date
2011-11-05
Thiol separation (Å)
9
Half-sphere exposure sum ?
90
Minimum pKa ?
nan
% buried
nan
Peptide A name
Plasminogen
Peptide B name
Kunitz-type serine protease inhibitor textilinin-1
Peptide A accession
P00747
Peptide B accession
Q90WA1
Peptide A residue number
623
Peptide B residue number
40

Ligandability

Cysteine 623 of Plasminogen

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 40 of Kunitz-type serine protease inhibitor textilinin-1

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 cysteine 56 of Chymotrypsin-like elastase family member 1 and cysteine 12 of PI-stichotoxin-She2a. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
38
PDB code
3uou
Structure name
crystal structure of the kunitz-type protease inhibitor shpi-1 lys13leu mutant in complex with pancreatic elastase
Structure deposition date
2011-11-17
Thiol separation (Å)
9
Half-sphere exposure sum ?
100
Minimum pKa ?
nan
% buried
nan
Peptide A name
Chymotrypsin-like elastase family member 1
Peptide B name
PI-stichotoxin-She2a
Peptide A accession
P00772
Peptide B accession
P31713
Peptide A residue number
56
Peptide B residue number
12

Ligandability

Cysteine 56 of Chymotrypsin-like elastase family member 1

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 12 of PI-stichotoxin-She2a

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 cysteine 607 of Plasminogen and cysteine 40 of Kunitz-type serine protease inhibitor textilinin-1 (588 and 16 respectively in this structure). However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
33
PDB code
3uir
Structure name
crystal structure of the plasmin-textilinin-1 complex
Structure deposition date
2011-11-05
Thiol separation (Å)
10
Half-sphere exposure sum ?
92
Minimum pKa ?
nan
% buried
nan
Peptide A name
Plasminogen
Peptide B name
Kunitz-type serine protease inhibitor textilinin-1
Peptide A accession
P00747
Peptide B accession
Q90WA1
Peptide A residue number
607
Peptide B residue number
40

Ligandability

Cysteine 607 of Plasminogen

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 40 of Kunitz-type serine protease inhibitor textilinin-1

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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