ReDisulphID

a tool for identifying drug-targetable redox-active disulphides

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Sarcoplasmic/endoplasmic reticulum calcium ATPase 1

Intermolecular
Cysteine 938 and cysteine 938
Intramolecular
Cysteine 876 and cysteine 888
Cysteine 636 and cysteine 675
Cysteine 635 and cysteine 673
Cysteine 673 and cysteine 674
Cysteine 349 and cysteine 669
Cysteine 420 and cysteine 498
Cysteine 364 and cysteine 560
Cysteine 417 and cysteine 420
Cysteine 349 and cysteine 674
A redox-regulated disulphide may form between two units of Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 at cysteines 938 and 938. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
44
PDB code
1vfp
Structure name
crystal structure of the sr ca2+-atpase with bound amppcp
Structure deposition date
2004-04-18
Thiol separation (Å)
8
Half-sphere exposure sum ?
56
Minimum pKa ?
10
% buried
34
Peptide A name
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1
Peptide B name
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1
Peptide A accession
P04191
Peptide B accession
P04191
Peptide A residue number
938
Peptide B residue number
938

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 Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 between cysteines 876 and 888.

Details

Redox score ?
85
PDB code
5ncq
Structure name
structure of the (sr) ca2+-atpase bound to a tetrahydrocarbazole and tnp-atp
Structure deposition date
2017-03-06
Thiol separation (Å)
4
Half-sphere exposure sum ?
46
Minimum pKa ?
9
% buried
3
Peptide accession
P04191
Residue number A
876
Residue number B
888
Peptide name
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1

Ligandability

Cysteine 876 of Sarcoplasmic/endoplasmic reticulum calcium ATPase 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 888 of Sarcoplasmic/endoplasmic reticulum calcium ATPase 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 Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 between cysteines 636 and 675.

Details

Redox score ?
69
PDB code
2eau
Structure name
crystal structure of the sr ca2+-atpase with bound cpa in the presence of curcumin
Structure deposition date
2007-02-02
Thiol separation (Å)
3
Half-sphere exposure sum ?
92
Minimum pKa ?
9
% buried
98
Peptide accession
P04191
Residue number A
636
Residue number B
675
Peptide name
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1

Ligandability

Cysteine 636 of Sarcoplasmic/endoplasmic reticulum calcium ATPase 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 675 of Sarcoplasmic/endoplasmic reticulum calcium ATPase 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 Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 between cysteines 635 and 673. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
42
PDB code
3tlm
Structure name
crystal structure of endoplasmic reticulum ca2+-atpase (serca) from bovine muscle
Structure deposition date
2011-08-30
Thiol separation (Å)
8
Half-sphere exposure sum ?
81
Minimum pKa ?
10
% buried
90
Peptide accession
Q0VCY0
Residue number A
635
Residue number B
673
Peptide name
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1

Ligandability

Cysteine 635 of Sarcoplasmic/endoplasmic reticulum calcium ATPase 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 673 of Sarcoplasmic/endoplasmic reticulum calcium ATPase 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 Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 between cysteines 673 and 674. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
41
PDB code
3tlm
Structure name
crystal structure of endoplasmic reticulum ca2+-atpase (serca) from bovine muscle
Structure deposition date
2011-08-30
Thiol separation (Å)
8
Half-sphere exposure sum ?
86
Minimum pKa ?
8
% buried
90
Peptide accession
Q0VCY0
Residue number A
673
Residue number B
674
Peptide name
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1

Ligandability

Cysteine 673 of Sarcoplasmic/endoplasmic reticulum calcium ATPase 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 674 of Sarcoplasmic/endoplasmic reticulum calcium ATPase 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 Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 between cysteines 349 and 669. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
39
PDB code
3tlm
Structure name
crystal structure of endoplasmic reticulum ca2+-atpase (serca) from bovine muscle
Structure deposition date
2011-08-30
Thiol separation (Å)
8
Half-sphere exposure sum ?
91
Minimum pKa ?
12
% buried
90
Peptide accession
Q0VCY0
Residue number A
349
Residue number B
669
Peptide name
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1

Ligandability

Cysteine 349 of Sarcoplasmic/endoplasmic reticulum calcium ATPase 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 669 of Sarcoplasmic/endoplasmic reticulum calcium ATPase 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 Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 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 ?
38
PDB code
3tlm
Structure name
crystal structure of endoplasmic reticulum ca2+-atpase (serca) from bovine muscle
Structure deposition date
2011-08-30
Thiol separation (Å)
8
Half-sphere exposure sum ?
80
Minimum pKa ?
12
% buried
90
Peptide accession
Q0VCY0
Residue number A
420
Residue number B
498
Peptide name
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1

Ligandability

Cysteine 420 of Sarcoplasmic/endoplasmic reticulum calcium ATPase 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 498 of Sarcoplasmic/endoplasmic reticulum calcium ATPase 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 Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 between cysteines 364 and 560. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
35
PDB code
3tlm
Structure name
crystal structure of endoplasmic reticulum ca2+-atpase (serca) from bovine muscle
Structure deposition date
2011-08-30
Thiol separation (Å)
9
Half-sphere exposure sum ?
83
Minimum pKa ?
11
% buried
88
Peptide accession
Q0VCY0
Residue number A
364
Residue number B
560
Peptide name
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1

Ligandability

Cysteine 364 of Sarcoplasmic/endoplasmic reticulum calcium ATPase 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 560 of Sarcoplasmic/endoplasmic reticulum calcium ATPase 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 Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 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 ?
33
PDB code
3tlm
Structure name
crystal structure of endoplasmic reticulum ca2+-atpase (serca) from bovine muscle
Structure deposition date
2011-08-30
Thiol separation (Å)
9
Half-sphere exposure sum ?
91
Minimum pKa ?
12
% buried
100
Peptide accession
Q0VCY0
Residue number A
417
Residue number B
420
Peptide name
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1

Ligandability

Cysteine 417 of Sarcoplasmic/endoplasmic reticulum calcium ATPase 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 420 of Sarcoplasmic/endoplasmic reticulum calcium ATPase 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 Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 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
3ar2
Structure name
calcium pump crystal structure with bound amppcp and ca2+
Structure deposition date
2010-11-24
Thiol separation (Å)
10
Half-sphere exposure sum ?
92
Minimum pKa ?
10
% buried
92
Peptide accession
P04191
Residue number A
349
Residue number B
674
Peptide name
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1

Ligandability

Cysteine 349 of Sarcoplasmic/endoplasmic reticulum calcium ATPase 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 674 of Sarcoplasmic/endoplasmic reticulum calcium ATPase 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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