ReDisulphID

a tool for identifying drug-targetable redox-active disulphides

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Calcium-transporting ATPase

Intramolecular
Cysteine 876 and cysteine 888
Cysteine 636 and cysteine 675
Cysteine 636 and cysteine 674
Cysteine 674 and cysteine 675
Cysteine 420 and cysteine 498
Cysteine 349 and cysteine 670
Cysteine 364 and cysteine 561
Cysteine 417 and cysteine 420
Cysteine 349 and cysteine 674
A redox-regulated disulphide may form within Calcium-transporting ATPase between cysteines 876 and 888.

Details

Redox score ?
79
PDB code
3nam
Structure name
sr ca(2+)-atpase in the hne2 state complexed with the thapsigargin derivative dotg
Structure deposition date
2010-06-02
Thiol separation (Å)
4
Half-sphere exposure sum ?
46
Minimum pKa ?
10
% buried
14
Peptide accession
B6CAM1
Residue number A
876
Residue number B
888
Peptide name
Calcium-transporting ATPase

Ligandability

Cysteine 876 of Calcium-transporting ATPase

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 888 of Calcium-transporting ATPase

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 Calcium-transporting ATPase between cysteines 636 and 675.

Details

Redox score ?
69
PDB code
4j2t
Structure name
inhibitor-bound ca2+ atpase
Structure deposition date
2013-02-05
Thiol separation (Å)
3
Half-sphere exposure sum ?
92
Minimum pKa ?
9
% buried
96
Peptide accession
B6CAM1
Residue number A
636
Residue number B
675
Peptide name
Calcium-transporting ATPase

Ligandability

Cysteine 636 of Calcium-transporting ATPase

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 675 of Calcium-transporting ATPase

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 Calcium-transporting ATPase between cysteines 636 and 674. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
43
PDB code
3n8g
Structure name
structure of the (sr)ca2+-atpase ca2-e1-caamppcp form
Structure deposition date
2010-05-28
Thiol separation (Å)
8
Half-sphere exposure sum ?
84
Minimum pKa ?
10
% buried
96
Peptide accession
B6CAM1
Residue number A
636
Residue number B
674
Peptide name
Calcium-transporting ATPase

Ligandability

Cysteine 636 of Calcium-transporting ATPase

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 674 of Calcium-transporting ATPase

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 Calcium-transporting ATPase between cysteines 674 and 675. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
38
PDB code
3n8g
Structure name
structure of the (sr)ca2+-atpase ca2-e1-caamppcp form
Structure deposition date
2010-05-28
Thiol separation (Å)
9
Half-sphere exposure sum ?
88
Minimum pKa ?
9
% buried
96
Peptide accession
B6CAM1
Residue number A
674
Residue number B
675
Peptide name
Calcium-transporting ATPase

Ligandability

Cysteine 674 of Calcium-transporting ATPase

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 675 of Calcium-transporting ATPase

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 Calcium-transporting ATPase between cysteines 420 and 498. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
37
PDB code
4uu1
Structure name
crystal structure of (sr) calcium-atpase e2(tg) in the presence of dopc
Structure deposition date
2014-07-24
Thiol separation (Å)
8
Half-sphere exposure sum ?
83
Minimum pKa ?
12
% buried
88
Peptide accession
B6CAM1
Residue number A
420
Residue number B
498
Peptide name
Calcium-transporting ATPase

Ligandability

Cysteine 420 of Calcium-transporting ATPase

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 498 of Calcium-transporting ATPase

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 Calcium-transporting ATPase between cysteines 349 and 670. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
35
PDB code
3nan
Structure name
sr ca(2+)-atpase in the hne2 state complexed with a thapsigargin derivative boc-(phi)tg
Structure deposition date
2010-06-02
Thiol separation (Å)
9
Half-sphere exposure sum ?
84
Minimum pKa ?
12
% buried
88
Peptide accession
B6CAM1
Residue number A
349
Residue number B
670
Peptide name
Calcium-transporting ATPase

Ligandability

Cysteine 349 of Calcium-transporting ATPase

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 670 of Calcium-transporting ATPase

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 Calcium-transporting ATPase between cysteines 364 and 561. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
35
PDB code
3n8g
Structure name
structure of the (sr)ca2+-atpase ca2-e1-caamppcp form
Structure deposition date
2010-05-28
Thiol separation (Å)
9
Half-sphere exposure sum ?
82
Minimum pKa ?
11
% buried
86
Peptide accession
B6CAM1
Residue number A
364
Residue number B
561
Peptide name
Calcium-transporting ATPase

Ligandability

Cysteine 364 of Calcium-transporting ATPase

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 561 of Calcium-transporting ATPase

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 Calcium-transporting ATPase between cysteines 417 and 420. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
30
PDB code
3w5c
Structure name
crystal structure of the calcium pump in the e2 state free from exogenous inhibitors
Structure deposition date
2013-01-27
Thiol separation (Å)
9
Half-sphere exposure sum ?
94
Minimum pKa ?
12
% buried
100
Peptide accession
B6CAM1
Residue number A
417
Residue number B
420
Peptide name
Calcium-transporting ATPase

Ligandability

Cysteine 417 of Calcium-transporting ATPase

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 420 of Calcium-transporting ATPase

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 Calcium-transporting ATPase between cysteines 349 and 674. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
29
PDB code
3nal
Structure name
sr ca(2+)-atpase in the hne2 state complexed with the thapsigargin derivative dtb
Structure deposition date
2010-06-02
Thiol separation (Å)
10
Half-sphere exposure sum ?
83
Minimum pKa ?
10
% buried
91
Peptide accession
B6CAM1
Residue number A
349
Residue number B
674
Peptide name
Calcium-transporting ATPase

Ligandability

Cysteine 349 of Calcium-transporting ATPase

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 674 of Calcium-transporting ATPase

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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