ReDisulphID

a tool for identifying drug-targetable redox-active disulphides

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Acetylcholinesterase

Intramolecular
Cysteine 288 and cysteine 303
Cysteine 100 and cysteine 127
Cysteine 440 and cysteine 560
A redox-regulated disulphide may form within Acetylcholinesterase between cysteines 288 and 303 (257 and 272 respectively in this structure).

Details

Redox score ?
81
PDB code
1c2o
Structure name
electrophorus electricus acetylcholinesterase
Structure deposition date
1999-07-26
Thiol separation (Å)
2
Half-sphere exposure sum ?
66
Minimum pKa ?
nan
% buried
nan
Peptide accession
P21836
Residue number A
288
Residue number B
303
Peptide name
Acetylcholinesterase

Ligandability

Cysteine 288 of Acetylcholinesterase

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 Acetylcholinesterase

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 Acetylcholinesterase between cysteines 100 and 127 (69 and 96 respectively in this structure).

Details

Redox score ?
81
PDB code
4ara
Structure name
mus musculus acetylcholinesterase in complex with (r)-c5685 at 2
Structure deposition date
2012-04-23
Thiol separation (Å)
2
Half-sphere exposure sum ?
83
Minimum pKa ?
nan
% buried
nan
Peptide accession
P21836
Residue number A
100
Residue number B
127
Peptide name
Acetylcholinesterase

Ligandability

Cysteine 100 of Acetylcholinesterase

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 127 of Acetylcholinesterase

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 Acetylcholinesterase between cysteines 440 and 560 (409 and 529 respectively in this structure).

Details

Redox score ?
81
PDB code
6cqv
Structure name
crystal structure of recombinant human acetylcholinesterase in complex with vx(+) and hi-6
Structure deposition date
2018-03-16
Thiol separation (Å)
2
Half-sphere exposure sum ?
74
Minimum pKa ?
nan
% buried
nan
Peptide accession
P22303
Residue number A
440
Residue number B
560
Peptide name
Acetylcholinesterase

Ligandability

Cysteine 440 of Acetylcholinesterase

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 560 of Acetylcholinesterase

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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