UniProt P22303
Acetylcholinesterase (P22303)
Acetylcholinesterase (UniProt P22303), EC 3.1.1.7: 134 experimental structures and 1 predicted model on GenesisL1, 42 ligands bound, 481 pockets. Binding sites, druggability and experiment against prediction (TM-score) in GL1X.
- UniProt
- P22303
- Protein
- Acetylcholinesterase
- EC
- 3.1.1.7
- Experimental structures
- 134
- Predicted models
- 1
- Ligands
- 42
- Pockets
- 481 · 39 records with a druggable one
Structures
135 records of P22303 in the MolNFT archive: 134 experimental, 1 predicted.
| Entry | Title | Method | Chains | Ligands | Pockets |
|---|---|---|---|---|---|
| 1B41 | Human acetylcholinesterase complexed with fasciculin-II, glycosylated protein | x-ray diffraction | A | — | — |
| 1B41 | Human acetylcholinesterase complexed with fasciculin-II, glycosylated protein | x-ray diffraction | A | — | — |
| 1F8U | Crystal structure of mutant E202Q of human acetylcholinesterase complexed with green mamba venom… | x-ray diffraction | A | — | — |
| 1F8U | Crystal structure of mutant E202Q of human acetylcholinesterase complexed with green mamba venom… | x-ray diffraction | A | — | — |
| 1VZJ | Structure of the tetramerization domain of acetylcholinesterase: four-fold interaction of a WWW… | x-ray diffraction | A, B, C, D, E, F, G, H | — | — |
| 1VZJ | Structure of the tetramerization domain of acetylcholinesterase: four- fold interaction of a www… | x-ray diffraction | A, B, C, D, E, F, G, H | — | — |
| 2X8B | Crystal structure of human acetylcholinesterase inhibited by aged tabun and complexed with… | x-ray diffraction | A | — | — |
| 2X8B | Crystal structure of human acetylcholinesterase inhibited by aged tabun and complexed with… | x-ray diffraction | A | — | — |
| 3LII | Recombinant human acetylcholinesterase | x-ray diffraction | A, B | — | — |
| 3LII | Recombinant human acetylcholinesterase | x-ray diffraction | A, B | — | — |
| 4BDT | Human acetylcholinesterase in complex with huprine W and fasciculin 2 | x-ray diffraction | A | — | — |
| 4BDT | Human acetylcholinesterase in complex with huprine W and fasciculin 2 | x-ray diffraction | A | — | — |
| 4EY4 | Crystal Structure of Recombinant Human Acetylcholinesterase in the Apo state | x-ray diffraction | A, B | — | — |
| 4EY4 | Crystal structure of recombinant human acetylcholinesterase in the apo state | x-ray diffraction | A, B | — | — |
| 4EY5 | Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with (-)-huperzine A | x-ray diffraction | A, B | — | — |
| 4EY5 | Crystal structure of recombinant human acetylcholinesterase in complex with (-)-huperzine a | x-ray diffraction | A, B | — | — |
| 4EY6 | Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with (-)-galantamine | x-ray diffraction | A, B | — | — |
| 4EY6 | Crystal structure of recombinant human acetylcholinesterase in complex with (-)-galantamine | x-ray diffraction | A, B | — | — |
| 4EY7 | Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Donepezil | x-ray diffraction | A, B | — | — |
| 4EY7 | Crystal structure of recombinant human acetylcholinesterase in complex with donepezil | x-ray diffraction | A, B | — | — |
| 4EY8 | Crystal structure of recombinant human acetylcholinesterase in complex with fasciculin-2 | x-ray diffraction | A | — | — |
| 4EY8 | Crystal structure of recombinant human acetylcholinesterase in complex with fasciculin-2 | x-ray diffraction | A | — | — |
| 4M0E | Structure of human acetylcholinesterase in complex with dihydrotanshi I | x-ray diffraction | A, B | — | — |
| 4M0E | Structure of human acetylcholinesterase in complex with dihydrotanshinone I | x-ray diffraction | A, B | — | — |
| 4M0F | Structure of human acetylcholinesterase in complex with territrem B | x-ray diffraction | A, B | — | — |
| 4M0F | Structure of human acetylcholinesterase in complex with territrem B | x-ray diffraction | A, B | — | — |
| 4PQE | Crystal Structure of Human Acetylcholinesterase | x-ray diffraction | A | — | — |
| 4PQE | Crystal structure of human acetylcholinesterase | x-ray diffraction | A | — | — |
| 5FPQ | Structure of Homo sapiens acetylcholinesterase phosphonylated by sarin. | x-ray diffraction | A, B | — | — |
| 5FPQ | Structure of homo sapiens acetylcholinesterase phosphonylated by sarin. | x-ray diffraction | A, B | — | — |
| 5HF5 | Crystal structure of human acetylcholinesterase in complex with paraoxon in the unaged state… | x-ray diffraction | A, B | NAG, FUC, DEP, NO3 | — |
| 5HF5 | Crystal structure of human acetylcholinesterase in complex with paraoxon in the unaged state… | x-ray diffraction | A, B | — | — |
| 5HF6 | Crystal structure of human acetylcholinesterase in complex with paraoxon in the aged state | x-ray diffraction | A, B | NAG, FUC, EFS | — |
| 5HF6 | Crystal structure of human acetylcholinesterase in complex with paraoxon in the aged state | x-ray diffraction | A, B | — | — |
| 5HF8 | Crystal structure of human acetylcholinesterase in complex with paraoxon (alternative acyl loop… | x-ray diffraction | A, B | NAG, FUC, EFS, DEP, NO3 | 13 (best 0.76) |
| 5HF8 | Crystal structure of human acetylcholinesterase in complex with paraoxon (alternative acyl loop… | x-ray diffraction | A, B | — | — |
| 5HF9 | Crystal structure of human acetylcholinesterase in complex with paraoxon and HI6 | x-ray diffraction | A, B | NAG, FUC, DEP, HI6, NO3 | — |
| 5HF9 | Crystal structure of human acetylcholinesterase in complex with paraoxon and HI6 | x-ray diffraction | A, B | — | — |
| 5HFA | Crystal structure of human acetylcholinesterase in complex with paraoxon and 2-PAM | x-ray diffraction | A, B | NAG, FUC, DEP, FP1, NO3 | — |
| 5HFA | Crystal structure of human acetylcholinesterase in complex with paraoxon and 2-pam | x-ray diffraction | A, B | — | — |
| 5HQ3 | Stable, high-expression variant of human acetylcholinesterase | x-ray diffraction | A, B | VX | — |
| 5HQ3 | Stable, high-expression variant of human acetylcholinesterase | x-ray diffraction | A, B | — | — |
| 6CQT | Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by (-) Stereoisomer of VX | x-ray diffraction | A, B | NAG, FUC, VX | 16 (best 0.74) |
| 6CQT | Crystal structure of recombinant human acetylcholinesterase inhibited by (-) stereoisomer of vx | x-ray diffraction | A, B | NAG, FUC, VX | — |
| 6CQU | Crystal Structure of Recombinant Human Acetylcholinesterase with Reactivator HI-6 | x-ray diffraction | A, B | NAG, FUC, HI6 | 13 (best 0.77) |
| 6CQU | Crystal structure of recombinant human acetylcholinesterase with reactivator hi-6 | x-ray diffraction | A, B | NAG, FUC, HI6 | — |
| 6CQV | Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with VX(+) and HI-6 | x-ray diffraction | A, B | NAG, FUC, HI6, VX | 11 (best 0.77) |
| 6CQV | Crystal structure of recombinant human acetylcholinesterase in complex with vx(+) and hi-6 | x-ray diffraction | A, B | NAG, FUC, HI6, VX | — |
| 6CQW | Crystal structure of recombinant human acetylcholinesterase in complex with vx(-) and hi-6 | x-ray diffraction | A, B | NAG, FUC, VX, HI6 | — |
| 6CQX | Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by VX(+) | x-ray diffraction | A, B | NAG, FUC, VX | 12 (best 0.79) |
| 6CQX | Crystal structure of recombinant human acetylcholinesterase inhibited by vx(+) | x-ray diffraction | A, B | NAG, FUC, VX | — |
| 6CQY | Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with EMPA and HI-6 | x-ray diffraction | A, B | NAG, FUC, HI6, VX | 13 (best 0.75) |
| 6CQY | Crystal structure of recombinant human acetylcholinesterase in complex with empa and hi-6 | x-ray diffraction | A, B | NAG, FUC, HI6, VX | — |
| 6CQZ | Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by VX | x-ray diffraction | A, B | NAG, FUC, VX | 14 (best 0.76) |
| 6CQZ | Crystal structure of recombinant human acetylcholinesterase inhibited by vx | x-ray diffraction | A, B | NAG, FUC, VX | — |
| 6F25 | Crystal structure of human acetylcholinesterase in complex with C35. | x-ray diffraction | A, B | NAG, FUC, SO4, CVZ, CL | 14 (best 0.76) |
| 6F25 | Crystal structure of human acetylcholinesterase in complex with C35. | x-ray diffraction | A, B | NAG, SO4, CVZ, CL | — |
| 6NEA | Human Acetylcholinesterase in complex with reactivator, HLo7 | x-ray diffraction | A, B | NAG, FUC, HLO | 15 (best 0.77) |
| 6NEA | Human acetylcholinesterase in complex with reactivator, HLO7 | x-ray diffraction | A, B | NAG, FUC, HLO | — |
| 6NTG | Crystal structure of recombinant human acetylcholinesterase inhibited by a-234 in complex with… | x-ray diffraction | A, B | NAG, FUC, HI6, L1M | — |
75 records more on the page itself.
Ligands
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · in 67 records
- FUC · alpha-L-fucopyranose · in 65 records
- NO3 · Nitrate ion · in 19 records
- HI6 · 4-(aminocarbonyl)-1-[({2-[(E)-(hydroxyimino)methyl]pyridinium-1-yl}methoxy)methyl]pyridinium · in 17 records
- VX · O-ethylmethylphosphonic acid ester group · in 16 records
- CL · Chloride ion · in 8 records
- SO4 · Sulfate ion · in 8 records
- DEP · Diethyl phosphonate · in 7 records
- LND · 4-carbamoyl-1-(3-{2-[(E)-(hydroxyimino)methyl]-1H-imidazol-1-yl}propyl)pyridin-1-ium · in 7 records
- NWA · 4,4-dihydroxy-N,N,N-trimethylpentan-1-aminium · in 6 records
- L0S · methyl (R)-N-[(1E)-1-(diethylamino)ethylidene]-P-methylphosphonamidate · in 5 records
- 3VI · 1,1'-methylenebis{4-[(E)-(hydroxyimino)methyl]pyridin-1-ium} · in 4 records
- E20 · 1-benzyl-4-[(5,6-dimethoxy-1-indanon-2-yl) methyl]piperidine · in 4 records
- EBW · 4-(5-{4-[dimethyl(prop-2-enyl)ammonio]phenyl}-3-oxopentyl)-N,N-dimethyl-N-prop-2-enylbenzenaminium · in 4 records
- ELT · ethoxy-~{N},~{N}-dimethyl-phosphonamidic acid · in 4 records
- GAL · beta-D-galactopyranose · in 4 records
- L2Y · (S)-N-[(1E)-1-(diethylamino)ethylidene]-P-methylphosphonamidic fluoride · in 4 records
- MG · Magnesium ion · in 4 records
- PQV · (2E)-N-[2-(azepan-1-yl)ethyl]-2-(hydroxyimino)acetamide · in 4 records
- SIA · N-acetyl-alpha-neuraminic acid · in 4 records
- UCJ · propan-2-yl hydrogen (S)-methylphosphonate · in 4 records
- UCY · (1S)-2,2-dimethylcyclopentyl (R)-methylphosphinate · in 3 records
- AA · 9-aminoacridine · in 2 records
- BR · Bromide ion · in 2 records
- CVZ · 3-[(~{E})-5-[ethyl-[(2-nitrophenyl)methyl]amino]pent-1-enyl]-1-[5-[ethyl-[(2-nitrophenyl) methyl]amino]pentyl]-6-methyl-pyrimidine-2,4-dione · in 2 records
- EFS · Ethyl dihydrogen phosphate · in 2 records
- H0L · (2R)-2-[[4-fluoranyl-1-[(4-fluorophenyl) methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one · in 2 records
- H0R · (2S)-2-[[4-fluoranyl-1-[(2-fluorophenyl) methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one · in 2 records
- H1R · (2S)-2-[[4-fluoranyl-1-[(3-fluorophenyl) methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one · in 2 records
- HLO · 1-[({2,4-bis[(e)-(hydroxyimino)methyl]pyridinium-1-yl}methoxy)methyl]-4-carbamoylpyridinium · in 2 records
Experiment against prediction
- 6CQY chain A against the predicted model P22303: TM-score 1.00, RMSD 0.30 Å
- 6CQY chain A against the predicted model P22303: TM-score 1.00, RMSD 0.30 Å
- 7E3H chain B against the predicted model P22303: TM-score 1.00, RMSD 0.30 Å
- 7E3H chain B against the predicted model P22303: TM-score 1.00, RMSD 0.30 Å
- 7E3H chain A against the predicted model P22303: TM-score 1.00, RMSD 0.30 Å
- 7E3H chain A against the predicted model P22303: TM-score 1.00, RMSD 0.30 Å
- 4M0E chain B against the predicted model P22303: TM-score 1.00, RMSD 0.30 Å
- 4M0E chain B against the predicted model P22303: TM-score 1.00, RMSD 0.30 Å
- 4EY5 chain B against the predicted model P22303: TM-score 1.00, RMSD 0.31 Å
- 4EY5 chain B against the predicted model P22303: TM-score 1.00, RMSD 0.31 Å
Elsewhere
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