ReDisulphID

a tool for identifying drug-targetable redox-active disulphides

NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial

Intermolecular
Cysteine 125 of NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial and cysteine 225 L
Cysteine 176 and cysteine 125 of NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial L
Cysteine 179 and cysteine 125 of NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial L
Cysteine 286 of NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial and cysteine 225
Cysteine 134 and cysteine 125 of NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial L
Cysteine 140 and cysteine 125 of NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial L
Intramolecular
Cysteine 175 and cysteine 179
Cysteine 134 and cysteine 175
Cysteine 140 and cysteine 180
Cysteine 135 and cysteine 140
More...
Cysteine 223 and cysteine 224
Cysteine 140 and cysteine 176
Cysteine 134 and cysteine 179
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 ?
50
PDB code
5xtd
Structure name
cryo-em structure of human respiratory complex i
Structure deposition date
2017-06-19
Thiol separation (Å)
5
Half-sphere exposure sum ?
81
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
P49821
Peptide B accession
P19404
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 176 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial and cysteine 125 of NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial (144 and 105 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
7qso
Structure name
bovine complex i in lipid nanodisc, state 3 (slack)
Structure deposition date
2022-01-13
Thiol separation (Å)
8
Half-sphere exposure sum ?
95
Minimum pKa ?
9
% buried
100
Peptide A name
NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial
Peptide B name
NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial
Peptide A accession
P04394
Peptide B accession
P25708
Peptide A residue number
176
Peptide B residue number
125

Ligandability

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

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

A redox-regulated disulphide may form between cysteine 179 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial and cysteine 125 of NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial (148 and 105 respectively in this structure). However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
38
PDB code
6g2j
Structure name
mouse mitochondrial complex i in the active state
Structure deposition date
2018-03-23
Thiol separation (Å)
7
Half-sphere exposure sum ?
93
Minimum pKa ?
14
% buried
100
Peptide A name
NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial
Peptide B name
NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial
Peptide A accession
Q9D6J6
Peptide B accession
Q91YT0
Peptide A residue number
179
Peptide B residue number
125

Ligandability

Cysteine 179 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial

Cysteine 125 of NADH dehydrogenase [ubiquinone] flavoprotein 1, 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 ?
36
PDB code
5xtb
Structure name
cryo-em structure of human respiratory complex i matrix arm
Structure deposition date
2017-06-18
Thiol separation (Å)
8
Half-sphere exposure sum ?
87
Minimum pKa ?
12
% buried
99
Peptide A name
NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial
Peptide B name
NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial
Peptide A accession
P49821
Peptide B accession
P19404
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 134 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial and cysteine 125 of NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial (103 and 105 respectively in this structure). However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
33
PDB code
7b93
Structure name
cryo-em structure of mitochondrial complex i from mus musculus inhibited by iacs-2858 at 3
Structure deposition date
2020-12-14
Thiol separation (Å)
10
Half-sphere exposure sum ?
90
Minimum pKa ?
9
% buried
100
Peptide A name
NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial
Peptide B name
NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial
Peptide A accession
Q9D6J6
Peptide B accession
Q91YT0
Peptide A residue number
134
Peptide B residue number
125

Ligandability

Cysteine 134 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial

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

A redox-regulated disulphide may form between cysteine 140 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial and cysteine 125 of NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial (108 and 105 respectively in this structure). However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
23
PDB code
7qso
Structure name
bovine complex i in lipid nanodisc, state 3 (slack)
Structure deposition date
2022-01-13
Thiol separation (Å)
10
Half-sphere exposure sum ?
93
Minimum pKa ?
13
% buried
100
Peptide A name
NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial
Peptide B name
NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial
Peptide A accession
P04394
Peptide B accession
P25708
Peptide A residue number
140
Peptide B residue number
125

Ligandability

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

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

A redox-regulated disulphide may form within NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial between cysteines 175 and 179 (144 and 148 respectively in this structure).

Details

Redox score ?
76
PDB code
7b93
Structure name
cryo-em structure of mitochondrial complex i from mus musculus inhibited by iacs-2858 at 3
Structure deposition date
2020-12-14
Thiol separation (Å)
3
Half-sphere exposure sum ?
96
Minimum pKa ?
7
% buried
100
Peptide accession
Q9D6J6
Residue number A
175
Residue number B
179
Peptide name
NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial

Ligandability

Cysteine 175 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial

Cysteine 179 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial

A redox-regulated disulphide may form within NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial between cysteines 134 and 175 (103 and 144 respectively in this structure).

Details

Redox score ?
73
PDB code
7ak6
Structure name
cryo-em structure of nd6-p25l mutant respiratory complex i from mus musculus at 3
Structure deposition date
2020-09-29
Thiol separation (Å)
5
Half-sphere exposure sum ?
87
Minimum pKa ?
5
% buried
100
Peptide accession
Q9D6J6
Residue number A
134
Residue number B
175
Peptide name
NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial

Ligandability

Cysteine 134 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial

Cysteine 175 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial

A redox-regulated disulphide may form within NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial between cysteines 140 and 180.

Details

Redox score ?
73
PDB code
7dh0
Structure name
activity optimized complex i (open form)
Structure deposition date
2020-11-12
Thiol separation (Å)
4
Half-sphere exposure sum ?
88
Minimum pKa ?
8
% buried
92
Peptide accession
P04394
Residue number A
140
Residue number B
180
Peptide name
NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial

Ligandability

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

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

A redox-regulated disulphide may form within NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial between cysteines 135 and 140 (103 and 108 respectively in this structure).

Details

Redox score ?
70
PDB code
7r4g
Structure name
bovine complex i in the presence of im1761092, slack class ii (composite map)
Structure deposition date
2022-02-08
Thiol separation (Å)
4
Half-sphere exposure sum ?
87
Minimum pKa ?
9
% buried
100
Peptide accession
P04394
Residue number A
135
Residue number B
140
Peptide name
NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial

Ligandability

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

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

A redox-regulated disulphide may form within NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial between cysteines 223 and 224 (192 and 193 respectively in this structure).

Details

Redox score ?
65
PDB code
6g2j
Structure name
mouse mitochondrial complex i in the active state
Structure deposition date
2018-03-23
Thiol separation (Å)
4
Half-sphere exposure sum ?
81
Minimum pKa ?
9
% buried
100
Peptide accession
Q9D6J6
Residue number A
223
Residue number B
224
Peptide name
NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial

Ligandability

Cysteine 223 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial

Cysteine 224 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial

A redox-regulated disulphide may form within NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial between cysteines 140 and 176 (108 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 ?
55
PDB code
7qsm
Structure name
bovine complex i in lipid nanodisc, deactive-ligand (composite)
Structure deposition date
2022-01-13
Thiol separation (Å)
7
Half-sphere exposure sum ?
92
Minimum pKa ?
7
% buried
100
Peptide accession
P04394
Residue number A
140
Residue number B
176
Peptide name
NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial

Ligandability

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

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

A redox-regulated disulphide may form within NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial between cysteines 134 and 179 (103 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 ?
53
PDB code
6g72
Structure name
mouse mitochondrial complex i in the deactive state
Structure deposition date
2018-04-04
Thiol separation (Å)
6
Half-sphere exposure sum ?
90
Minimum pKa ?
9
% buried
100
Peptide accession
Q9D6J6
Residue number A
134
Residue number B
179
Peptide name
NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial

Ligandability

Cysteine 134 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial

Cysteine 179 of NADH dehydrogenase [ubiquinone] flavoprotein 2, mitochondrial

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