ReDisulphID

a tool for identifying drug-targetable redox-active disulphides

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Glandular kallikrein

Intermolecular
Cysteine 14 and cysteine 158
Cysteine 49 and cysteine 29 of Hirustasin
Cysteine 33 and cysteine 29 of Hirustasin
Cysteine 49 and cysteine 49 of Pancreatic trypsin inhibitor
Cysteine 33 and cysteine 49 of Pancreatic trypsin inhibitor
Intramolecular
Cysteine 153 and cysteine 220
Cysteine 31 and cysteine 174
Cysteine 185 and cysteine 199
Cysteine 50 and cysteine 66
Cysteine 210 and cysteine 235
A redox-regulated disulphide may form between two units of Glandular kallikrein at cysteines 14 and 158 (22 and 157 respectively in this structure).

Details

Redox score ?
83
PDB code
1hia
Structure name
kallikrein complexed with hirustasin
Structure deposition date
1996-12-12
Thiol separation (Å)
2
Half-sphere exposure sum ?
64
Minimum pKa ?
nan
% buried
nan
Peptide A name
Glandular kallikrein
Peptide B name
Glandular kallikrein
Peptide A accession
P00752
Peptide B accession
P00752
Peptide A residue number
14
Peptide B residue number
158

Ligandability

Cysteine 14 of Glandular kallikrein

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 158 of Glandular kallikrein

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 49 of Glandular kallikrein and cysteine 29 of Hirustasin (58 and 29 respectively in this structure). However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
49
PDB code
1hia
Structure name
kallikrein complexed with hirustasin
Structure deposition date
1996-12-12
Thiol separation (Å)
7
Half-sphere exposure sum ?
90
Minimum pKa ?
nan
% buried
nan
Peptide A name
Glandular kallikrein
Peptide B name
Hirustasin
Peptide A accession
P00752
Peptide B accession
P80302
Peptide A residue number
49
Peptide B residue number
29

Ligandability

Cysteine 49 of Glandular kallikrein

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 29 of Hirustasin

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 33 of Glandular kallikrein and cysteine 29 of Hirustasin (42 and 29 respectively in this structure). However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
46
PDB code
1hia
Structure name
kallikrein complexed with hirustasin
Structure deposition date
1996-12-12
Thiol separation (Å)
8
Half-sphere exposure sum ?
93
Minimum pKa ?
nan
% buried
nan
Peptide A name
Glandular kallikrein
Peptide B name
Hirustasin
Peptide A accession
P00752
Peptide B accession
P80302
Peptide A residue number
33
Peptide B residue number
29

Ligandability

Cysteine 33 of Glandular kallikrein

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 29 of Hirustasin

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 49 of Glandular kallikrein and cysteine 49 of Pancreatic trypsin inhibitor (58 and 14 respectively in this structure). However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
41
PDB code
2kai
Structure name
refined 2
Structure deposition date
1984-05-21
Thiol separation (Å)
9
Half-sphere exposure sum ?
93
Minimum pKa ?
nan
% buried
nan
Peptide A name
Glandular kallikrein
Peptide B name
Pancreatic trypsin inhibitor
Peptide A accession
P00752
Peptide B accession
P00974
Peptide A residue number
49
Peptide B residue number
49

Ligandability

Cysteine 49 of Glandular kallikrein

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 49 of Pancreatic trypsin inhibitor

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 33 of Glandular kallikrein and cysteine 49 of Pancreatic trypsin inhibitor (42 and 14 respectively in this structure). However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
34
PDB code
2kai
Structure name
refined 2
Structure deposition date
1984-05-21
Thiol separation (Å)
9
Half-sphere exposure sum ?
101
Minimum pKa ?
nan
% buried
nan
Peptide A name
Glandular kallikrein
Peptide B name
Pancreatic trypsin inhibitor
Peptide A accession
P00752
Peptide B accession
P00974
Peptide A residue number
33
Peptide B residue number
49

Ligandability

Cysteine 33 of Glandular kallikrein

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 49 of Pancreatic trypsin inhibitor

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 Kallikrein-1 between cysteines 153 and 220 (136 and 201 respectively in this structure).

Details

Redox score ?
85
PDB code
1spj
Structure name
structure of mature human tissue kallikrein (human kallikrein 1 or klk1) at 1
Structure deposition date
2004-03-16
Thiol separation (Å)
2
Half-sphere exposure sum ?
69
Minimum pKa ?
nan
% buried
nan
Peptide accession
P06870
Residue number A
153
Residue number B
220
Peptide name
Kallikrein-1

Ligandability

Cysteine 153 of Kallikrein-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 220 of Kallikrein-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 within Kallikrein-1 between cysteines 31 and 174 (22 and 157 respectively in this structure).

Details

Redox score ?
83
PDB code
1spj
Structure name
structure of mature human tissue kallikrein (human kallikrein 1 or klk1) at 1
Structure deposition date
2004-03-16
Thiol separation (Å)
2
Half-sphere exposure sum ?
64
Minimum pKa ?
nan
% buried
nan
Peptide accession
P06870
Residue number A
31
Residue number B
174
Peptide name
Kallikrein-1

Ligandability

Cysteine 31 of Kallikrein-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 174 of Kallikrein-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 within Kallikrein-1 between cysteines 185 and 199 (168 and 182 respectively in this structure).

Details

Redox score ?
81
PDB code
1spj
Structure name
structure of mature human tissue kallikrein (human kallikrein 1 or klk1) at 1
Structure deposition date
2004-03-16
Thiol separation (Å)
2
Half-sphere exposure sum ?
80
Minimum pKa ?
nan
% buried
nan
Peptide accession
P06870
Residue number A
185
Residue number B
199
Peptide name
Kallikrein-1

Ligandability

Cysteine 185 of Kallikrein-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 199 of Kallikrein-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 within Kallikrein-1 between cysteines 50 and 66 (42 and 58 respectively in this structure).

Details

Redox score ?
80
PDB code
1spj
Structure name
structure of mature human tissue kallikrein (human kallikrein 1 or klk1) at 1
Structure deposition date
2004-03-16
Thiol separation (Å)
2
Half-sphere exposure sum ?
84
Minimum pKa ?
nan
% buried
nan
Peptide accession
P06870
Residue number A
50
Residue number B
66
Peptide name
Kallikrein-1

Ligandability

Cysteine 50 of Kallikrein-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 66 of Kallikrein-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 within Kallikrein-1 between cysteines 210 and 235 (191 and 220 respectively in this structure).

Details

Redox score ?
80
PDB code
1spj
Structure name
structure of mature human tissue kallikrein (human kallikrein 1 or klk1) at 1
Structure deposition date
2004-03-16
Thiol separation (Å)
2
Half-sphere exposure sum ?
85
Minimum pKa ?
nan
% buried
nan
Peptide accession
P06870
Residue number A
210
Residue number B
235
Peptide name
Kallikrein-1

Ligandability

Cysteine 210 of Kallikrein-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 235 of Kallikrein-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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