ReDisulphID

a tool for identifying drug-targetable redox-active disulphides

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Aldehyde dehydrogenase, mitochondrial

Intermolecular
Cysteine 100 of Mitochondrial import receptor subunit TOM20 homolog and cysteine 26 L
Intramolecular
Cysteine 321 and cysteine 323
Cysteine 321 and cysteine 322 L
Cysteine 319 and cysteine 320 L
Cysteine 36 and cysteine 66
A redox-regulated disulphide may form between cysteine 100 of Mitochondrial import receptor subunit TOM20 homolog and cysteine 26 of Aldehyde dehydrogenase, mitochondrial.

Details

Redox score ?
91
PDB code
3ax2
Structure name
crystal structure of rat tom20-aldh presequence complex: a disulfide- tethered complex with a non-optimized, long linker
Structure deposition date
2011-03-28
Thiol separation (Å)
2
Half-sphere exposure sum ?
nan
Minimum pKa ?
nan
% buried
nan
Peptide A name
Mitochondrial import receptor subunit TOM20 homolog
Peptide B name
Aldehyde dehydrogenase, mitochondrial
Peptide A accession
Q62760
Peptide B accession
P11884
Peptide A residue number
100
Peptide B residue number
26

Ligandability

Cysteine 100 of Mitochondrial import receptor subunit TOM20 homolog

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 26 of Aldehyde dehydrogenase, mitochondrial

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

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 26 in protein B could not be asigned to a Uniprot residue.
A redox-regulated disulphide may form within Aldehyde dehydrogenase, mitochondrial between cysteines 321 and 323 (301 and 303 respectively in this structure).

Details

Redox score ?
81
PDB code
1ag8
Structure name
aldehyde dehydrogenase from bovine mitochondria
Structure deposition date
1997-04-03
Thiol separation (Å)
3
Half-sphere exposure sum ?
87
Minimum pKa ?
4
% buried
100
Peptide accession
P20000
Residue number A
321
Residue number B
323
Peptide name
Aldehyde dehydrogenase, mitochondrial

Ligandability

Cysteine 321 of Aldehyde dehydrogenase, 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 323 of Aldehyde dehydrogenase, 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 Aldehyde dehydrogenase, mitochondrial between cysteines 321 and 322 (301 and 302 respectively in this structure).

Details

Redox score ?
72
PDB code
1ag8
Structure name
aldehyde dehydrogenase from bovine mitochondria
Structure deposition date
1997-04-03
Thiol separation (Å)
4
Half-sphere exposure sum ?
84
Minimum pKa ?
4
% buried
100
Peptide accession
P20000
Residue number A
321
Residue number B
322
Peptide name
Aldehyde dehydrogenase, mitochondrial

Ligandability

Cysteine 321 of Aldehyde dehydrogenase, 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 322 of Aldehyde dehydrogenase, mitochondrial

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

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 Aldehyde dehydrogenase, mitochondrial between cysteines 319 and 320 (302 and 303 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
4fqf
Structure name
crystal structure of a thionitrate intermediate of human aldehyde dehydrogenase-2
Structure deposition date
2012-06-25
Thiol separation (Å)
4
Half-sphere exposure sum ?
89
Minimum pKa ?
14
% buried
100
Peptide accession
P05091
Residue number A
319
Residue number B
320
Peptide name
Aldehyde dehydrogenase, mitochondrial

Ligandability

Cysteine 319 of Aldehyde dehydrogenase, mitochondrial

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

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 320 of Aldehyde dehydrogenase, 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 Aldehyde dehydrogenase, mitochondrial between cysteines 36 and 66 (19 and 49 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
4kwf
Structure name
crystal structure analysis of aldh2+aldib33
Structure deposition date
2013-05-24
Thiol separation (Å)
10
Half-sphere exposure sum ?
52
Minimum pKa ?
10
% buried
48
Peptide accession
P05091
Residue number A
36
Residue number B
66
Peptide name
Aldehyde dehydrogenase, mitochondrial

Ligandability

Cysteine 36 of Aldehyde dehydrogenase, 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 66 of Aldehyde dehydrogenase, 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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