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
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 ?
45
PDB code
7zeb
Structure name
complex i from ovis aries at ph9, closed state
Structure deposition date
2022-03-30
Thiol separation (Å)
8
Half-sphere exposure sum ?
93
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
A0A835ZPN7
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 ?
43
PDB code
7zdp
Structure name
complex i from ovis aries at ph9, open state
Structure deposition date
2022-03-29
Thiol separation (Å)
6
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
A0A835ZPN7
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 ?
40
PDB code
7zdj
Structure name
complex i from ovis aries at ph5
Structure deposition date
2022-03-29
Thiol separation (Å)
8
Half-sphere exposure sum ?
91
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
A0A835ZPN7
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 ?
37
PDB code
7zeb
Structure name
complex i from ovis aries at ph9, closed state
Structure deposition date
2022-03-30
Thiol separation (Å)
9
Half-sphere exposure sum ?
90
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
A0A835ZPN7
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 ?
35
PDB code
7zdj
Structure name
complex i from ovis aries at ph5
Structure deposition date
2022-03-29
Thiol separation (Å)
8
Half-sphere exposure sum ?
96
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
A0A835ZPN7
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.

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