ReDisulphID

a tool for identifying drug-targetable redox-active disulphides

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NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial

Intermolecular
Cysteine 125 and cysteine 222 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial
Cysteine 125 and cysteine 177 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial
Cysteine 125 and cysteine 173 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial
Cysteine 125 and cysteine 137 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial
Cysteine 286 and cysteine 222 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial
Intramolecular
Cysteine 382 and cysteine 385
Cysteine 382 and cysteine 425
Cysteine 379 and cysteine 382
Cysteine 379 and cysteine 425
Cysteine 379 and cysteine 385
More...
Cysteine 385 and cysteine 425
Cysteine 206 and cysteine 379
A redox-regulated disulphide may form between cysteine 125 of NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial and cysteine 222 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial (105 and 193 respectively in this structure). However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
58
PDB code
5lnk
Structure name
entire ovine respiratory complex i
Structure deposition date
2016-08-04
Thiol separation (Å)
5
Half-sphere exposure sum ?
91
Minimum pKa ?
8
% buried
100
Peptide A name
NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial
Peptide B name
NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial
Peptide A accession
W5PUX0
Peptide B accession
W5NRY1
Peptide A residue number
125
Peptide B residue number
222

Ligandability

Cysteine 125 of NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial

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 222 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial

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 125 of NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial and cysteine 177 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial (105 and 148 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
6zkn
Structure name
complex i inhibited by rotenone, open3
Structure deposition date
2020-06-30
Thiol separation (Å)
5
Half-sphere exposure sum ?
102
Minimum pKa ?
12
% buried
100
Peptide A name
NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial
Peptide B name
NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial
Peptide A accession
W5PUX0
Peptide B accession
W5NRY1
Peptide A residue number
125
Peptide B residue number
177

Ligandability

Cysteine 125 of NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial

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 177 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial

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 125 of NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial and cysteine 173 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial (105 and 144 respectively in this structure). However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
35
PDB code
6zkr
Structure name
native complex i, open3
Structure deposition date
2020-06-30
Thiol separation (Å)
9
Half-sphere exposure sum ?
94
Minimum pKa ?
9
% buried
100
Peptide A name
NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial
Peptide B name
NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial
Peptide A accession
W5PUX0
Peptide B accession
W5NRY1
Peptide A residue number
125
Peptide B residue number
173

Ligandability

Cysteine 125 of NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial

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 173 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial

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 125 of NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial and cysteine 137 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial (105 and 108 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
6zkk
Structure name
complex i inhibited by rotenone, closed
Structure deposition date
2020-06-30
Thiol separation (Å)
10
Half-sphere exposure sum ?
88
Minimum pKa ?
8
% buried
100
Peptide A name
NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial
Peptide B name
NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial
Peptide A accession
W5PUX0
Peptide B accession
W5NRY1
Peptide A residue number
125
Peptide B residue number
137

Ligandability

Cysteine 125 of NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial

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 137 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial

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 286 of NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial and cysteine 222 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial (266 and 193 respectively in this structure). However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
31
PDB code
6zkk
Structure name
complex i inhibited by rotenone, closed
Structure deposition date
2020-06-30
Thiol separation (Å)
8
Half-sphere exposure sum ?
97
Minimum pKa ?
12
% buried
100
Peptide A name
NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial
Peptide B name
NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial
Peptide A accession
W5PUX0
Peptide B accession
W5NRY1
Peptide A residue number
286
Peptide B residue number
222

Ligandability

Cysteine 286 of NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial

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 222 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial

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 NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial between cysteines 382 and 385 (362 and 365 respectively in this structure). However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
54
PDB code
5lnk
Structure name
entire ovine respiratory complex i
Structure deposition date
2016-08-04
Thiol separation (Å)
6
Half-sphere exposure sum ?
95
Minimum pKa ?
9
% buried
100
Peptide accession
W5PUX0
Residue number A
382
Residue number B
385
Peptide name
NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial

Ligandability

Cysteine 382 of NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial

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 385 of NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial

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 NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial between cysteines 382 and 425 (362 and 405 respectively in this structure). However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
52
PDB code
5lnk
Structure name
entire ovine respiratory complex i
Structure deposition date
2016-08-04
Thiol separation (Å)
7
Half-sphere exposure sum ?
81
Minimum pKa ?
9
% buried
100
Peptide accession
W5PUX0
Residue number A
382
Residue number B
425
Peptide name
NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial

Ligandability

Cysteine 382 of NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial

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 425 of NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial

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 NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial between cysteines 379 and 382 (359 and 362 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
5lnk
Structure name
entire ovine respiratory complex i
Structure deposition date
2016-08-04
Thiol separation (Å)
7
Half-sphere exposure sum ?
89
Minimum pKa ?
9
% buried
100
Peptide accession
W5PUX0
Residue number A
379
Residue number B
382
Peptide name
NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial

Ligandability

Cysteine 379 of NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial

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 382 of NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial

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 NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial between cysteines 379 and 425 (359 and 405 respectively in this structure). However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
45
PDB code
5lnk
Structure name
entire ovine respiratory complex i
Structure deposition date
2016-08-04
Thiol separation (Å)
6
Half-sphere exposure sum ?
78
Minimum pKa ?
12
% buried
100
Peptide accession
W5PUX0
Residue number A
379
Residue number B
425
Peptide name
NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial

Ligandability

Cysteine 379 of NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial

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 425 of NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial

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 NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial between cysteines 379 and 385 (359 and 365 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
5lnk
Structure name
entire ovine respiratory complex i
Structure deposition date
2016-08-04
Thiol separation (Å)
6
Half-sphere exposure sum ?
92
Minimum pKa ?
12
% buried
100
Peptide accession
W5PUX0
Residue number A
379
Residue number B
385
Peptide name
NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial

Ligandability

Cysteine 379 of NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial

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 385 of NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial

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 NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial between cysteines 385 and 425 (365 and 405 respectively in this structure). However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
42
PDB code
5lnk
Structure name
entire ovine respiratory complex i
Structure deposition date
2016-08-04
Thiol separation (Å)
7
Half-sphere exposure sum ?
84
Minimum pKa ?
14
% buried
100
Peptide accession
W5PUX0
Residue number A
385
Residue number B
425
Peptide name
NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial

Ligandability

Cysteine 385 of NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial

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 425 of NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial

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 NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial between cysteines 206 and 379 (186 and 359 respectively in this structure). However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
25
PDB code
5lnk
Structure name
entire ovine respiratory complex i
Structure deposition date
2016-08-04
Thiol separation (Å)
10
Half-sphere exposure sum ?
85
Minimum pKa ?
12
% buried
100
Peptide accession
W5PUX0
Residue number A
206
Residue number B
379
Peptide name
NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial

Ligandability

Cysteine 206 of NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial

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 379 of NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial

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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