ReDisulphID

a tool for identifying drug-targetable redox-active disulphides

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4-trimethylaminobutyraldehyde dehydrogenase

Intermolecular
Cysteine 74 and cysteine 74
Cysteine 443 and cysteine 484
Cysteine 289 and cysteine 484 L
Intramolecular
Cysteine 381 and cysteine 387
Cysteine 288 and cysteine 289 L
Cysteine 355 and cysteine 376
Cysteine 376 and cysteine 387
Cysteine 376 and cysteine 381
Cysteine 150 and cysteine 173
A redox-regulated disulphide may form between two units of 4-trimethylaminobutyraldehyde dehydrogenase at cysteines 74 and 74. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
36
PDB code
6vr6
Structure name
structure of aldh9a1 complexed with nad+ in space group p1
Structure deposition date
2020-02-06
Thiol separation (Å)
8
Half-sphere exposure sum ?
83
Minimum pKa ?
13
% buried
100
Peptide A name
4-trimethylaminobutyraldehyde dehydrogenase
Peptide B name
4-trimethylaminobutyraldehyde dehydrogenase
Peptide A accession
P49189
Peptide B accession
P49189
Peptide A residue number
74
Peptide B residue number
74

Ligandability

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 two units of 4-trimethylaminobutyraldehyde dehydrogenase at cysteines 443 and 484. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
29
PDB code
6qao
Structure name
structure of human aldehyde dehydrogenase 9a1 in p21 space group
Structure deposition date
2018-12-19
Thiol separation (Å)
9
Half-sphere exposure sum ?
87
Minimum pKa ?
11
% buried
100
Peptide A name
4-trimethylaminobutyraldehyde dehydrogenase
Peptide B name
4-trimethylaminobutyraldehyde dehydrogenase
Peptide A accession
P49189
Peptide B accession
P49189
Peptide A residue number
443
Peptide B residue number
484

Ligandability

Cysteine 443 of 4-trimethylaminobutyraldehyde dehydrogenase

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 484 of 4-trimethylaminobutyraldehyde dehydrogenase

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 two units of 4-trimethylaminobutyraldehyde dehydrogenase at cysteines 289 and 484. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
22
PDB code
6vr6
Structure name
structure of aldh9a1 complexed with nad+ in space group p1
Structure deposition date
2020-02-06
Thiol separation (Å)
10
Half-sphere exposure sum ?
94
Minimum pKa ?
13
% buried
100
Peptide A name
4-trimethylaminobutyraldehyde dehydrogenase
Peptide B name
4-trimethylaminobutyraldehyde dehydrogenase
Peptide A accession
P49189
Peptide B accession
P49189
Peptide A residue number
289
Peptide B residue number
484

Ligandability

Cysteine 289 of 4-trimethylaminobutyraldehyde dehydrogenase

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.

Ligandable in the dataset of Kuljanin et al.

Cysteine 484 of 4-trimethylaminobutyraldehyde dehydrogenase

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 4-trimethylaminobutyraldehyde dehydrogenase between cysteines 381 and 387.

Details

Redox score ?
78
PDB code
6qao
Structure name
structure of human aldehyde dehydrogenase 9a1 in p21 space group
Structure deposition date
2018-12-19
Thiol separation (Å)
4
Half-sphere exposure sum ?
74
Minimum pKa ?
6
% buried
76
Peptide accession
P49189
Residue number A
381
Residue number B
387
Peptide name
4-trimethylaminobutyraldehyde dehydrogenase

Ligandability

Cysteine 381 of 4-trimethylaminobutyraldehyde dehydrogenase

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 387 of 4-trimethylaminobutyraldehyde dehydrogenase

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 4-trimethylaminobutyraldehyde dehydrogenase between cysteines 288 and 289.

Details

Redox score ?
66
PDB code
6vr6
Structure name
structure of aldh9a1 complexed with nad+ in space group p1
Structure deposition date
2020-02-06
Thiol separation (Å)
4
Half-sphere exposure sum ?
93
Minimum pKa ?
7
% buried
100
Peptide accession
P49189
Residue number A
288
Residue number B
289
Peptide name
4-trimethylaminobutyraldehyde dehydrogenase

Ligandability

Cysteine 288 of 4-trimethylaminobutyraldehyde dehydrogenase

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.

Ligandable in the dataset of Kuljanin et al.

Cysteine 289 of 4-trimethylaminobutyraldehyde dehydrogenase

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.

Ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within 4-trimethylaminobutyraldehyde dehydrogenase between cysteines 355 and 376. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
52
PDB code
6vr6
Structure name
structure of aldh9a1 complexed with nad+ in space group p1
Structure deposition date
2020-02-06
Thiol separation (Å)
6
Half-sphere exposure sum ?
72
Minimum pKa ?
11
% buried
72
Peptide accession
P49189
Residue number A
355
Residue number B
376
Peptide name
4-trimethylaminobutyraldehyde dehydrogenase

Ligandability

Cysteine 355 of 4-trimethylaminobutyraldehyde dehydrogenase

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 376 of 4-trimethylaminobutyraldehyde dehydrogenase

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 4-trimethylaminobutyraldehyde dehydrogenase between cysteines 376 and 387. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
47
PDB code
6qao
Structure name
structure of human aldehyde dehydrogenase 9a1 in p21 space group
Structure deposition date
2018-12-19
Thiol separation (Å)
9
Half-sphere exposure sum ?
86
Minimum pKa ?
6
% buried
76
Peptide accession
P49189
Residue number A
376
Residue number B
387
Peptide name
4-trimethylaminobutyraldehyde dehydrogenase

Ligandability

Cysteine 376 of 4-trimethylaminobutyraldehyde dehydrogenase

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 387 of 4-trimethylaminobutyraldehyde dehydrogenase

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 4-trimethylaminobutyraldehyde dehydrogenase between cysteines 376 and 381. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
37
PDB code
6vr6
Structure name
structure of aldh9a1 complexed with nad+ in space group p1
Structure deposition date
2020-02-06
Thiol separation (Å)
9
Half-sphere exposure sum ?
80
Minimum pKa ?
12
% buried
84
Peptide accession
P49189
Residue number A
376
Residue number B
381
Peptide name
4-trimethylaminobutyraldehyde dehydrogenase

Ligandability

Cysteine 376 of 4-trimethylaminobutyraldehyde dehydrogenase

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 381 of 4-trimethylaminobutyraldehyde dehydrogenase

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 4-trimethylaminobutyraldehyde dehydrogenase between cysteines 150 and 173. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
29
PDB code
6qak
Structure name
structure of human aldh9 in p21212 space group
Structure deposition date
2018-12-19
Thiol separation (Å)
8
Half-sphere exposure sum ?
96
Minimum pKa ?
12
% buried
98
Peptide accession
P49189
Residue number A
150
Residue number B
173
Peptide name
4-trimethylaminobutyraldehyde dehydrogenase

Ligandability

Cysteine 150 of 4-trimethylaminobutyraldehyde dehydrogenase

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 4-trimethylaminobutyraldehyde dehydrogenase

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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