ReDisulphID

a tool for identifying drug-targetable redox-active disulphides

NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial

Intermolecular
Cysteine 125 and cysteine 180 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial
Cysteine 125 and cysteine 225 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial
Cysteine 125 and cysteine 140 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial
Cysteine 125 and cysteine 176 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial
Cysteine 125 and cysteine 135 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial
Cysteine 286 and cysteine 225 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial
Cysteine 382 and cysteine 75 of NADH-ubiquinone oxidoreductase 75 kDa subunit, mitochondrial
Intramolecular
Cysteine 382 and cysteine 385
Cysteine 382 and cysteine 425
Cysteine 379 and cysteine 382
More...
Cysteine 379 and cysteine 425
Cysteine 385 and cysteine 425
Cysteine 379 and cysteine 385
Cysteine 206 and cysteine 379
Cysteine 125 and cysteine 286
A redox-regulated disulphide may form between cysteine 125 of NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial and cysteine 180 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
47
PDB code
7w1p
Structure name
deactive state ci from q10-nadh dataset, subclass 2
Structure deposition date
2021-11-19
Thiol separation (Å)
5
Half-sphere exposure sum ?
97
Minimum pKa ?
13
% buried
100
Peptide A name
NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial
Peptide B name
NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial
Peptide A accession
F1RVN1
Peptide B accession
A0A287BG40
Peptide A residue number
125
Peptide B residue number
180

Ligandability

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

Cysteine 180 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial

A redox-regulated disulphide may form between cysteine 125 of NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial and cysteine 225 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
40
PDB code
7v2e
Structure name
active state complex i from q10-nadh dataset
Structure deposition date
2021-08-08
Thiol separation (Å)
8
Half-sphere exposure sum ?
95
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
F1RVN1
Peptide B accession
A0A287BG40
Peptide A residue number
125
Peptide B residue number
225

Ligandability

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

Cysteine 225 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial

A redox-regulated disulphide may form between cysteine 125 of NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial and cysteine 140 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
40
PDB code
7w4j
Structure name
deactive state ci from q1-nadh dataset, subclass 1
Structure deposition date
2021-11-28
Thiol separation (Å)
9
Half-sphere exposure sum ?
89
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
F1RVN1
Peptide B accession
A0A287BG40
Peptide A residue number
125
Peptide B residue number
140

Ligandability

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

Cysteine 140 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial

A redox-regulated disulphide may form between cysteine 125 of NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial and cysteine 176 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
38
PDB code
7w2l
Structure name
deactive state ci from rotenone-nadh dataset, subclass 2
Structure deposition date
2021-11-24
Thiol separation (Å)
9
Half-sphere exposure sum ?
92
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
F1RVN1
Peptide B accession
A0A287BG40
Peptide A residue number
125
Peptide B residue number
176

Ligandability

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

Cysteine 176 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial

A redox-regulated disulphide may form between cysteine 125 of NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial and cysteine 135 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
37
PDB code
7w0h
Structure name
deactive state ci from q10 dataset, subclass 2
Structure deposition date
2021-11-18
Thiol separation (Å)
9
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
F1RVN1
Peptide B accession
A0A287BG40
Peptide A residue number
125
Peptide B residue number
135

Ligandability

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

Cysteine 135 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial

A redox-regulated disulphide may form between cysteine 286 of NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial and cysteine 225 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
32
PDB code
7w2l
Structure name
deactive state ci from rotenone-nadh dataset, subclass 2
Structure deposition date
2021-11-24
Thiol separation (Å)
9
Half-sphere exposure sum ?
92
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
F1RVN1
Peptide B accession
A0A287BG40
Peptide A residue number
286
Peptide B residue number
225

Ligandability

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

Cysteine 225 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial

A redox-regulated disulphide may form between cysteine 382 of NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial and cysteine 75 of NADH-ubiquinone oxidoreductase 75 kDa subunit, mitochondrial. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
28
PDB code
7w4m
Structure name
deactive state ci from q1-nadh dataset, subclass 4
Structure deposition date
2021-11-28
Thiol separation (Å)
10
Half-sphere exposure sum ?
88
Minimum pKa ?
10
% buried
100
Peptide A name
NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial
Peptide B name
NADH-ubiquinone oxidoreductase 75 kDa subunit, mitochondrial
Peptide A accession
F1RVN1
Peptide B accession
F1SHD7
Peptide A residue number
382
Peptide B residue number
75

Ligandability

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

Cysteine 75 of NADH-ubiquinone oxidoreductase 75 kDa subunit, mitochondrial

A redox-regulated disulphide may form within NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial between cysteines 382 and 385. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
55
PDB code
7w1p
Structure name
deactive state ci from q10-nadh dataset, subclass 2
Structure deposition date
2021-11-19
Thiol separation (Å)
5
Half-sphere exposure sum ?
92
Minimum pKa ?
10
% buried
100
Peptide accession
F1RVN1
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

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

A redox-regulated disulphide may form within NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial between cysteines 382 and 425. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
49
PDB code
7w1o
Structure name
deactive state ci from q10-nadh dataset, subclass 1
Structure deposition date
2021-11-19
Thiol separation (Å)
7
Half-sphere exposure sum ?
79
Minimum pKa ?
10
% buried
100
Peptide accession
F1RVN1
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

Cysteine 425 of NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial

A redox-regulated disulphide may form within NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial between cysteines 379 and 382. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
47
PDB code
7w4q
Structure name
deactive state ci from q1-nadh dataset, subclass 6
Structure deposition date
2021-11-28
Thiol separation (Å)
7
Half-sphere exposure sum ?
90
Minimum pKa ?
10
% buried
100
Peptide accession
F1RVN1
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

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

A redox-regulated disulphide may form within NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial between cysteines 379 and 425. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
44
PDB code
7w2l
Structure name
deactive state ci from rotenone-nadh dataset, subclass 2
Structure deposition date
2021-11-24
Thiol separation (Å)
7
Half-sphere exposure sum ?
86
Minimum pKa ?
11
% buried
100
Peptide accession
F1RVN1
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

Cysteine 425 of NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial

A redox-regulated disulphide may form within NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial between cysteines 385 and 425. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
43
PDB code
7w4g
Structure name
active state ci from q1-nadh dataset, subclass 5
Structure deposition date
2021-11-27
Thiol separation (Å)
6
Half-sphere exposure sum ?
86
Minimum pKa ?
14
% buried
100
Peptide accession
F1RVN1
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

Cysteine 425 of NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial

A redox-regulated disulphide may form within NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial between cysteines 379 and 385. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
42
PDB code
7w1p
Structure name
deactive state ci from q10-nadh dataset, subclass 2
Structure deposition date
2021-11-19
Thiol separation (Å)
7
Half-sphere exposure sum ?
96
Minimum pKa ?
11
% buried
100
Peptide accession
F1RVN1
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

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

A redox-regulated disulphide may form within NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial between cysteines 206 and 379. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
29
PDB code
7w2l
Structure name
deactive state ci from rotenone-nadh dataset, subclass 2
Structure deposition date
2021-11-24
Thiol separation (Å)
9
Half-sphere exposure sum ?
92
Minimum pKa ?
11
% buried
100
Peptide accession
F1RVN1
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

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

A redox-regulated disulphide may form within NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial between cysteines 125 and 286. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
24
PDB code
7v31
Structure name
active state complex i from rotenone dataset
Structure deposition date
2021-08-10
Thiol separation (Å)
9
Half-sphere exposure sum ?
96
Minimum pKa ?
12
% buried
100
Peptide accession
F1RVN1
Residue number A
125
Residue number B
286
Peptide name
NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial

Ligandability

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

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

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