ReDisulphID

a tool for identifying drug-targetable redox-active disulphides

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Sodium/potassium-transporting ATPase subunit alpha-3

Intramolecular
Cysteine 201 and cysteine 239
Cysteine 42 and cysteine 49
Cysteine 508 and cysteine 546
Cysteine 364 and cysteine 695 L
Cysteine 508 and cysteine 574
Cysteine 546 and cysteine 574
Cysteine 83 and cysteine 135
Cysteine 908 and cysteine 980
Cysteine 418 and cysteine 546
A redox-regulated disulphide may form within Sodium/potassium-transporting ATPase subunit alpha-3 between cysteines 201 and 239.

Details

Redox score ?
77
PDB code
8d3w
Structure name
human alpha3 na+/k+-atpase in its amppcp-bound cytoplasmic side-open state
Structure deposition date
2022-06-01
Thiol separation (Å)
4
Half-sphere exposure sum ?
76
Minimum pKa ?
8
% buried
71
Peptide accession
P13637
Residue number A
201
Residue number B
239
Peptide name
Sodium/potassium-transporting ATPase subunit alpha-3

Ligandability

Cysteine 201 of Sodium/potassium-transporting ATPase subunit alpha-3

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 239 of Sodium/potassium-transporting ATPase subunit alpha-3

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 Sodium/potassium-transporting ATPase subunit alpha-3 between cysteines 42 and 49.

Details

Redox score ?
75
PDB code
8d3x
Structure name
human alpha3 na+/k+-atpase in its k+-occluded state
Structure deposition date
2022-06-01
Thiol separation (Å)
4
Half-sphere exposure sum ?
62
Minimum pKa ?
10
% buried
32
Peptide accession
P13637
Residue number A
42
Residue number B
49
Peptide name
Sodium/potassium-transporting ATPase subunit alpha-3

Ligandability

Cysteine 42 of Sodium/potassium-transporting ATPase subunit alpha-3

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 Sodium/potassium-transporting ATPase subunit alpha-3

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 Sodium/potassium-transporting ATPase subunit alpha-3 between cysteines 508 and 546.

Details

Redox score ?
72
PDB code
8d3w
Structure name
human alpha3 na+/k+-atpase in its amppcp-bound cytoplasmic side-open state
Structure deposition date
2022-06-01
Thiol separation (Å)
4
Half-sphere exposure sum ?
83
Minimum pKa ?
9
% buried
92
Peptide accession
P13637
Residue number A
508
Residue number B
546
Peptide name
Sodium/potassium-transporting ATPase subunit alpha-3

Ligandability

Cysteine 508 of Sodium/potassium-transporting ATPase subunit alpha-3

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 546 of Sodium/potassium-transporting ATPase subunit alpha-3

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 Sodium/potassium-transporting ATPase subunit alpha-3 between cysteines 364 and 695. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
58
PDB code
8d3w
Structure name
human alpha3 na+/k+-atpase in its amppcp-bound cytoplasmic side-open state
Structure deposition date
2022-06-01
Thiol separation (Å)
5
Half-sphere exposure sum ?
82
Minimum pKa ?
10
% buried
90
Peptide accession
P13637
Residue number A
364
Residue number B
695
Peptide name
Sodium/potassium-transporting ATPase subunit alpha-3

Ligandability

Cysteine 364 of Sodium/potassium-transporting ATPase subunit alpha-3

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 695 of Sodium/potassium-transporting ATPase subunit alpha-3

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 Sodium/potassium-transporting ATPase subunit alpha-3 between cysteines 508 and 574. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
53
PDB code
8d3w
Structure name
human alpha3 na+/k+-atpase in its amppcp-bound cytoplasmic side-open state
Structure deposition date
2022-06-01
Thiol separation (Å)
7
Half-sphere exposure sum ?
70
Minimum pKa ?
9
% buried
77
Peptide accession
P13637
Residue number A
508
Residue number B
574
Peptide name
Sodium/potassium-transporting ATPase subunit alpha-3

Ligandability

Cysteine 508 of Sodium/potassium-transporting ATPase subunit alpha-3

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 574 of Sodium/potassium-transporting ATPase subunit alpha-3

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 Sodium/potassium-transporting ATPase subunit alpha-3 between cysteines 546 and 574. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
41
PDB code
8d3w
Structure name
human alpha3 na+/k+-atpase in its amppcp-bound cytoplasmic side-open state
Structure deposition date
2022-06-01
Thiol separation (Å)
7
Half-sphere exposure sum ?
85
Minimum pKa ?
11
% buried
86
Peptide accession
P13637
Residue number A
546
Residue number B
574
Peptide name
Sodium/potassium-transporting ATPase subunit alpha-3

Ligandability

Cysteine 546 of Sodium/potassium-transporting ATPase subunit alpha-3

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 574 of Sodium/potassium-transporting ATPase subunit alpha-3

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 Sodium/potassium-transporting ATPase subunit alpha-3 between cysteines 83 and 135. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
40
PDB code
8d3y
Structure name
human alpha3 na+/k+-atpase in its exoplasmic side-open state
Structure deposition date
2022-06-01
Thiol separation (Å)
10
Half-sphere exposure sum ?
41
Minimum pKa ?
9
% buried
0
Peptide accession
P13637
Residue number A
83
Residue number B
135
Peptide name
Sodium/potassium-transporting ATPase subunit alpha-3

Ligandability

Cysteine 83 of Sodium/potassium-transporting ATPase subunit alpha-3

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 135 of Sodium/potassium-transporting ATPase subunit alpha-3

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 Sodium/potassium-transporting ATPase subunit alpha-3 between cysteines 908 and 980. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
32
PDB code
8d3x
Structure name
human alpha3 na+/k+-atpase in its k+-occluded state
Structure deposition date
2022-06-01
Thiol separation (Å)
9
Half-sphere exposure sum ?
77
Minimum pKa ?
12
% buried
97
Peptide accession
P13637
Residue number A
908
Residue number B
980
Peptide name
Sodium/potassium-transporting ATPase subunit alpha-3

Ligandability

Cysteine 908 of Sodium/potassium-transporting ATPase subunit alpha-3

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 980 of Sodium/potassium-transporting ATPase subunit alpha-3

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 Sodium/potassium-transporting ATPase subunit alpha-3 between cysteines 418 and 546. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
28
PDB code
8d3y
Structure name
human alpha3 na+/k+-atpase in its exoplasmic side-open state
Structure deposition date
2022-06-01
Thiol separation (Å)
10
Half-sphere exposure sum ?
87
Minimum pKa ?
11
% buried
85
Peptide accession
P13637
Residue number A
418
Residue number B
546
Peptide name
Sodium/potassium-transporting ATPase subunit alpha-3

Ligandability

Cysteine 418 of Sodium/potassium-transporting ATPase subunit alpha-3

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 546 of Sodium/potassium-transporting ATPase subunit alpha-3

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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