ReDisulphID

a tool for identifying drug-targetable redox-active disulphides

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Aldehyde dehydrogenase 1 family, member A1, isoform CRA_a

Intramolecular
Cysteine 302 and cysteine 303
Cysteine 133 and cysteine 186
Cysteine 163 and cysteine 186
Cysteine 276 and cysteine 456
A redox-regulated disulphide may form within Aldehyde dehydrogenase 1 family, member A1, isoform CRA_a between cysteines 302 and 303. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
44
PDB code
7jwv
Structure name
crystal structure of human aldh1a1 bound to compound (r)-28
Structure deposition date
2020-08-26
Thiol separation (Å)
8
Half-sphere exposure sum ?
83
Minimum pKa ?
nan
% buried
nan
Peptide accession
V9HW83
Residue number A
302
Residue number B
303
Peptide name
Aldehyde dehydrogenase 1 family, member A1, isoform CRA_a

Ligandability

Cysteine 302 of Aldehyde dehydrogenase 1 family, member A1, isoform CRA_a

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 303 of Aldehyde dehydrogenase 1 family, member A1, isoform CRA_a

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 1 family, member A1, isoform CRA_a between cysteines 133 and 186. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
38
PDB code
7jwu
Structure name
crystal structure of human aldh1a1 bound to compound (r)-28
Structure deposition date
2020-08-26
Thiol separation (Å)
8
Half-sphere exposure sum ?
94
Minimum pKa ?
nan
% buried
nan
Peptide accession
V9HW83
Residue number A
133
Residue number B
186
Peptide name
Aldehyde dehydrogenase 1 family, member A1, isoform CRA_a

Ligandability

Cysteine 133 of Aldehyde dehydrogenase 1 family, member A1, isoform CRA_a

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 186 of Aldehyde dehydrogenase 1 family, member A1, isoform CRA_a

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 1 family, member A1, isoform CRA_a between cysteines 163 and 186. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
35
PDB code
6dum
Structure name
aldh1a1 n121s in complex with 6-{[(3-fluorophenyl)methyl]sulfanyl}-2- (oxetan-3-yl)-5-phenyl-2,5-dihydro-4h-pyrazolo[3,4-d]pyrimidin-4-one (compound 13g)
Structure deposition date
2018-06-21
Thiol separation (Å)
9
Half-sphere exposure sum ?
96
Minimum pKa ?
nan
% buried
nan
Peptide accession
V9HW83
Residue number A
163
Residue number B
186
Peptide name
Aldehyde dehydrogenase 1 family, member A1, isoform CRA_a

Ligandability

Cysteine 163 of Aldehyde dehydrogenase 1 family, member A1, isoform CRA_a

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 186 of Aldehyde dehydrogenase 1 family, member A1, isoform CRA_a

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 1 family, member A1, isoform CRA_a between cysteines 276 and 456. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
32
PDB code
7jww
Structure name
crystal structure of human aldh1a1 bound to compound (r)-28
Structure deposition date
2020-08-26
Thiol separation (Å)
10
Half-sphere exposure sum ?
85
Minimum pKa ?
nan
% buried
nan
Peptide accession
V9HW83
Residue number A
276
Residue number B
456
Peptide name
Aldehyde dehydrogenase 1 family, member A1, isoform CRA_a

Ligandability

Cysteine 276 of Aldehyde dehydrogenase 1 family, member A1, isoform CRA_a

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 456 of Aldehyde dehydrogenase 1 family, member A1, isoform CRA_a

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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