ReDisulphID

a tool for identifying drug-targetable redox-active disulphides

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Sodium/potassium-transporting ATPase subunit alpha-1

Intramolecular
Cysteine 211 and cysteine 249 L
Cysteine 374 and cysteine 705
Cysteine 457 and cysteine 461 L
Cysteine 518 and cysteine 556
Cysteine 463 and cysteine 464 L
Cysteine 457 and cysteine 462 L
Cysteine 807 and cysteine 969
Cysteine 93 and cysteine 145
Cysteine 518 and cysteine 584
Cysteine 428 and cysteine 518
More...
Cysteine 426 and cysteine 554
Cysteine 556 and cysteine 584
Cysteine 916 and cysteine 988
A redox-regulated disulphide may form within Sodium/potassium-transporting ATPase subunit alpha-1 between cysteines 211 and 249.

Details

Redox score ?
84
PDB code
7e21
Structure name
cryo em structure of a na+-bound na+,k+-atpase in the e1 state with atp-gamma-s
Structure deposition date
2021-02-04
Thiol separation (Å)
2
Half-sphere exposure sum ?
75
Minimum pKa ?
nan
% buried
nan
Peptide accession
P05023
Residue number A
211
Residue number B
249
Peptide name
Sodium/potassium-transporting ATPase subunit alpha-1

Ligandability

Cysteine 211 of Sodium/potassium-transporting ATPase subunit alpha-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.

Ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

Cysteine 249 of Sodium/potassium-transporting ATPase subunit alpha-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.

Ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Sodium/potassium-transporting ATPase subunit alpha-1 between cysteines 374 and 705.

Details

Redox score ?
69
PDB code
7e21
Structure name
cryo em structure of a na+-bound na+,k+-atpase in the e1 state with atp-gamma-s
Structure deposition date
2021-02-04
Thiol separation (Å)
4
Half-sphere exposure sum ?
79
Minimum pKa ?
8
% buried
90
Peptide accession
P05023
Residue number A
374
Residue number B
705
Peptide name
Sodium/potassium-transporting ATPase subunit alpha-1

Ligandability

Cysteine 374 of Sodium/potassium-transporting ATPase subunit alpha-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 705 of Sodium/potassium-transporting ATPase subunit alpha-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 Sodium/potassium-transporting ATPase subunit alpha-1 between cysteines 457 and 461 (452 and 456 respectively in this structure).

Details

Redox score ?
68
PDB code
3kdp
Structure name
crystal structure of the sodium-potassium pump
Structure deposition date
2009-10-23
Thiol separation (Å)
4
Half-sphere exposure sum ?
63
Minimum pKa ?
nan
% buried
nan
Peptide accession
P05024
Residue number A
457
Residue number B
461
Peptide name
Sodium/potassium-transporting ATPase subunit alpha-1

Ligandability

Cysteine 457 of Sodium/potassium-transporting ATPase subunit alpha-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.

Ligandable in the dataset of Kuljanin et al.

Cysteine 461 of Sodium/potassium-transporting ATPase subunit alpha-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.

Ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Sodium/potassium-transporting ATPase subunit alpha-1 between cysteines 518 and 556.

Details

Redox score ?
62
PDB code
7e20
Structure name
cryo em structure of a k+-bound na+,k+-atpase in the e2 state
Structure deposition date
2021-02-04
Thiol separation (Å)
5
Half-sphere exposure sum ?
79
Minimum pKa ?
11
% buried
nan
Peptide accession
P05023
Residue number A
518
Residue number B
556
Peptide name
Sodium/potassium-transporting ATPase subunit alpha-1

Ligandability

Cysteine 518 of Sodium/potassium-transporting ATPase subunit alpha-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 556 of Sodium/potassium-transporting ATPase subunit alpha-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 Sodium/potassium-transporting ATPase subunit alpha-1 between cysteines 463 and 464. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
59
PDB code
7e21
Structure name
cryo em structure of a na+-bound na+,k+-atpase in the e1 state with atp-gamma-s
Structure deposition date
2021-02-04
Thiol separation (Å)
6
Half-sphere exposure sum ?
56
Minimum pKa ?
9
% buried
46
Peptide accession
P05023
Residue number A
463
Residue number B
464
Peptide name
Sodium/potassium-transporting ATPase subunit alpha-1

Ligandability

Cysteine 463 of Sodium/potassium-transporting ATPase subunit alpha-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.

Ligandable in the dataset of Kuljanin et al.

Cysteine 464 of Sodium/potassium-transporting ATPase subunit alpha-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 Sodium/potassium-transporting ATPase subunit alpha-1 between cysteines 457 and 462 (452 and 457 respectively in this structure). However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
43
PDB code
3n23
Structure name
crystal structure of the high affinity complex between ouabain and the e2p form of the sodium-potassium pump
Structure deposition date
2010-05-17
Thiol separation (Å)
9
Half-sphere exposure sum ?
63
Minimum pKa ?
9
% buried
74
Peptide accession
P05024
Residue number A
457
Residue number B
462
Peptide name
Sodium/potassium-transporting ATPase subunit alpha-1

Ligandability

Cysteine 457 of Sodium/potassium-transporting ATPase subunit alpha-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.

Ligandable in the dataset of Kuljanin et al.

Cysteine 462 of Sodium/potassium-transporting ATPase subunit alpha-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 Sodium/potassium-transporting ATPase subunit alpha-1 between cysteines 807 and 969 (802 and 964 respectively in this structure). However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
40
PDB code
3b8e
Structure name
crystal structure of the sodium-potassium pump
Structure deposition date
2007-11-01
Thiol separation (Å)
9
Half-sphere exposure sum ?
66
Minimum pKa ?
nan
% buried
nan
Peptide accession
P05024
Residue number A
807
Residue number B
969
Peptide name
Sodium/potassium-transporting ATPase subunit alpha-1

Ligandability

Cysteine 807 of Sodium/potassium-transporting ATPase subunit alpha-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 969 of Sodium/potassium-transporting ATPase subunit alpha-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 Sodium/potassium-transporting ATPase subunit alpha-1 between cysteines 93 and 145. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
38
PDB code
7e20
Structure name
cryo em structure of a k+-bound na+,k+-atpase in the e2 state
Structure deposition date
2021-02-04
Thiol separation (Å)
10
Half-sphere exposure sum ?
45
Minimum pKa ?
9
% buried
0
Peptide accession
P05023
Residue number A
93
Residue number B
145
Peptide name
Sodium/potassium-transporting ATPase subunit alpha-1

Ligandability

Cysteine 93 of Sodium/potassium-transporting ATPase subunit alpha-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 145 of Sodium/potassium-transporting ATPase subunit alpha-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 Sodium/potassium-transporting ATPase subunit alpha-1 between cysteines 518 and 584. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
37
PDB code
7e21
Structure name
cryo em structure of a na+-bound na+,k+-atpase in the e1 state with atp-gamma-s
Structure deposition date
2021-02-04
Thiol separation (Å)
9
Half-sphere exposure sum ?
76
Minimum pKa ?
12
% buried
nan
Peptide accession
P05023
Residue number A
518
Residue number B
584
Peptide name
Sodium/potassium-transporting ATPase subunit alpha-1

Ligandability

Cysteine 518 of Sodium/potassium-transporting ATPase subunit alpha-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 584 of Sodium/potassium-transporting ATPase subunit alpha-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 Sodium/potassium-transporting ATPase subunit alpha-1 between cysteines 428 and 518. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
34
PDB code
7e21
Structure name
cryo em structure of a na+-bound na+,k+-atpase in the e1 state with atp-gamma-s
Structure deposition date
2021-02-04
Thiol separation (Å)
10
Half-sphere exposure sum ?
78
Minimum pKa ?
12
% buried
nan
Peptide accession
P05023
Residue number A
428
Residue number B
518
Peptide name
Sodium/potassium-transporting ATPase subunit alpha-1

Ligandability

Cysteine 428 of Sodium/potassium-transporting ATPase subunit alpha-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 518 of Sodium/potassium-transporting ATPase subunit alpha-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 Sodium/potassium-transporting ATPase subunit alpha-1 between cysteines 426 and 554 (421 and 549 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
7wys
Structure name
crystal structures of na+,k+-atpase in complex with istaroxime
Structure deposition date
2022-02-16
Thiol separation (Å)
9
Half-sphere exposure sum ?
92
Minimum pKa ?
11
% buried
100
Peptide accession
P05024
Residue number A
426
Residue number B
554
Peptide name
Sodium/potassium-transporting ATPase subunit alpha-1

Ligandability

Cysteine 426 of Sodium/potassium-transporting ATPase subunit alpha-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 554 of Sodium/potassium-transporting ATPase subunit alpha-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 Sodium/potassium-transporting ATPase subunit alpha-1 between cysteines 556 and 584. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
33
PDB code
7e21
Structure name
cryo em structure of a na+-bound na+,k+-atpase in the e1 state with atp-gamma-s
Structure deposition date
2021-02-04
Thiol separation (Å)
9
Half-sphere exposure sum ?
88
Minimum pKa ?
12
% buried
nan
Peptide accession
P05023
Residue number A
556
Residue number B
584
Peptide name
Sodium/potassium-transporting ATPase subunit alpha-1

Ligandability

Cysteine 556 of Sodium/potassium-transporting ATPase subunit alpha-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 584 of Sodium/potassium-transporting ATPase subunit alpha-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 Sodium/potassium-transporting ATPase subunit alpha-1 between cysteines 916 and 988 (911 and 983 respectively in this structure). However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
24
PDB code
7ddh
Structure name
crystal structures of na+,k+-atpase in complex with digoxin
Structure deposition date
2020-10-29
Thiol separation (Å)
10
Half-sphere exposure sum ?
76
Minimum pKa ?
13
% buried
100
Peptide accession
P05024
Residue number A
916
Residue number B
988
Peptide name
Sodium/potassium-transporting ATPase subunit alpha-1

Ligandability

Cysteine 916 of Sodium/potassium-transporting ATPase subunit alpha-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 988 of Sodium/potassium-transporting ATPase subunit alpha-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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