Acetylcholinesterase
Homo sapiens
State in the Current Structure
| Assembly | Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Associated Components | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|
| 1 | Protein homooligomer Homooligomer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain A； UniProt 32–578 Chain B； UniProt 32–578 | Fragment：residues 32-578 | EBW 4-(5-{4-[DIMETHYL(PROP-2-ENYL)AMMONIO]PHENYL}-3-OXOPENTYL)-N,N-DIMETHYL-N-PROP-2-ENYLBENZENAMINIUM × 2 | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；283 K；10 mM sodium citrate, 100 mM HEPES, pH 7, and 6-8 % PEG6000 or PEG3350 | Resolution 3.20 Å R-free 0.189 |
Other States of the Same Protein in the Database
Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.
| Other PDB | Difference from Current Entry 6O52 | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|---|
| 1B41 HUMAN ACETYLCHOLINESTERASE COMPLEXED WITH FASCICULIN-II, GLYCOSYLATED PROTEIN Deposited 1999-01-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
36–574（539 aa）
Fragment：SINGLE DOMAIN
|
Mutation：YES | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.2；pH 7.20
|
Resolution 2.76 Å R-free 0.265 |
| 1F8U CRYSTAL STRUCTURE OF MUTANT E202Q OF HUMAN ACETYLCHOLINESTERASE COMPLEXED WITH GREEN MAMBA VENOM PEPTIDE FASCICULIN-II Deposited 2000-07-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
32–614（583 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.90 Å R-free 0.227 |
| 1F8U CRYSTAL STRUCTURE OF MUTANT E202Q OF HUMAN ACETYLCHOLINESTERASE COMPLEXED WITH GREEN MAMBA VENOM PEPTIDE FASCICULIN-II Deposited 2000-07-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Other combination Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
32–614（583 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.90 Å R-free 0.227 |
| 1VZJ Structure of the tetramerization domain of acetylcholinesterase: four-fold interaction of a WWW motif with a left-handed polyproline helix Deposited 2004-05-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 5 PDB declaration: pentameric |
Chain A
575–614（40 aa）
Fragment：C TERMINAL TETRAMERIZATION DOMAIN, RESIDUES 575-614
Chain B
575–614（40 aa）
Fragment：C TERMINAL TETRAMERIZATION DOMAIN, RESIDUES 575-614
Chain C
575–614（40 aa）
Fragment：C TERMINAL TETRAMERIZATION DOMAIN, RESIDUES 575-614
Chain D
575–614（40 aa）
Fragment：C TERMINAL TETRAMERIZATION DOMAIN, RESIDUES 575-614
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 5.6；10% ISOPROPANOL, 10% PEG, 4K 0.05 M TRISODIUM CITRATE, PH 5.6
|
Resolution 2.35 Å R-free 0.259 |
| 1VZJ Structure of the tetramerization domain of acetylcholinesterase: four-fold interaction of a WWW motif with a left-handed polyproline helix Deposited 2004-05-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 5 PDB declaration: pentameric |
Chain E
575–614（40 aa）
Fragment：C TERMINAL TETRAMERIZATION DOMAIN, RESIDUES 575-614
Chain F
575–614（40 aa）
Fragment：C TERMINAL TETRAMERIZATION DOMAIN, RESIDUES 575-614
Chain G
575–614（40 aa）
Fragment：C TERMINAL TETRAMERIZATION DOMAIN, RESIDUES 575-614
Chain H
575–614（40 aa）
Fragment：C TERMINAL TETRAMERIZATION DOMAIN, RESIDUES 575-614
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 5.6；10% ISOPROPANOL, 10% PEG, 4K 0.05 M TRISODIUM CITRATE, PH 5.6
|
Resolution 2.35 Å R-free 0.259 |
| 2X8B Crystal structure of human acetylcholinesterase inhibited by aged tabun and complexed with fasciculin-II Deposited 2010-03-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
32–614（583 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 22 SO4 SULFATE ION × 2 UNX UNKNOWN LIGAND × 6 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.4；0.1 M HEPES BUFFER PH 7.4, 1.3 M AMMONIUM SULFATE
|
Resolution 2.95 Å R-free 0.253 |
| 3LII Recombinant human acetylcholinesterase Deposited 2010-01-25 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
35–574（540 aa）
Fragment：UNP residues 35-574
Chain B
35–574（540 aa）
Fragment：UNP residues 35-574
|
Not recorded | SO4 SULFATE ION × 9 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.8；277 K；1.4M lithium sulfate, 0.1M HEPES, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 277.0K
|
Resolution 3.20 Å R-free 0.220 |
| 4BDT Human acetylcholinesterase in complex with huprine W and fasciculin 2 Deposited 2012-10-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
32–614（583 aa）
|
Not recorded | HUW HUPRINE W × 2 CL CHLORIDE ION × 20 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.4；0.1 M HEPES BUFFER PH 7.4, 1.3 M AMMONIUM SULFATE
|
Resolution 3.10 Å R-free 0.219 |
| 4BDT Human acetylcholinesterase in complex with huprine W and fasciculin 2 Deposited 2012-10-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Other combination Heteromer；Protein × 12 PDB declaration: dodecameric |
Chain A
32–614（583 aa）
|
Not recorded | HUW HUPRINE W × 6 CL CHLORIDE ION × 60 SO4 SULFATE ION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.4；0.1 M HEPES BUFFER PH 7.4, 1.3 M AMMONIUM SULFATE
|
Resolution 3.10 Å R-free 0.219 |
| 4BDT Human acetylcholinesterase in complex with huprine W and fasciculin 2 Deposited 2012-10-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Other combination Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
32–614（583 aa）
|
Not recorded | HUW HUPRINE W × 1 CL CHLORIDE ION × 10 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.4；0.1 M HEPES BUFFER PH 7.4, 1.3 M AMMONIUM SULFATE
|
Resolution 3.10 Å R-free 0.219 |
| 4EY4 Crystal Structure of Recombinant Human Acetylcholinesterase in the Apo state Deposited 2012-05-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
33–574（542 aa）
Fragment：UNP Residues 33-574
Chain B
33–574（542 aa）
Fragment：UNP Residues 33-574
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 NO3 NITRATE ION × 2 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；295 K；12 to 18% PEG 3350, 0.2M potassium nitrate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.16 Å R-free 0.220 |
| 4EY5 Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with (-)-huperzine A Deposited 2012-05-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
33–574（542 aa）
Fragment：UNP Residues 33-574
Chain B
33–574（542 aa）
Fragment：UNP Residues 33-574
|
Not recorded | HUP Huperzine A × 2 DMS DIMETHYL SULFOXIDE × 2 EDO 1,2-ETHANEDIOL × 3 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 NO3 NITRATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；295 K；12 to 18% PEG 3350, 0.2M potassium nitrate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.30 Å R-free 0.212 |
| 4EY6 Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with (-)-galantamine Deposited 2012-05-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
33–574（542 aa）
Fragment：UNP Residues 33-574
Chain B
33–574（542 aa）
Fragment：UNP Residues 33-574
|
Not recorded | GNT (-)-GALANTHAMINE × 2 EDO 1,2-ETHANEDIOL × 3 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 NO3 NITRATE ION × 2 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；295 K；12 to 18% PEG 3350, 0.2M potassium nitrate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.40 Å R-free 0.206 |
| 4EY7 Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Donepezil Deposited 2012-05-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
33–574（542 aa）
Fragment：UNP Residues 33-574
Chain B
33–574（542 aa）
Fragment：UNP Residues 33-574
|
Not recorded | E20 1-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON-2-YL)METHYL]PIPERIDINE × 2 EDO 1,2-ETHANEDIOL × 3 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 NO3 NITRATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；295 K；12 to 18% PEG 3350, 0.2M potassium nitrate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.35 Å R-free 0.211 |
| 4EY8 Crystal structure of recombinant human acetylcholinesterase in complex with fasciculin-2 Deposited 2012-05-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
33–574（542 aa）
Fragment：UNP Residues 33-574
|
Not recorded | SO4 SULFATE ION × 4 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；283 K；1.6 to 2.0M ammonium sulphate, 0.1M HEPES pH 7.5 - 7.8, VAPOR DIFFUSION, SITTING DROP, temperature 283K
|
Resolution 2.60 Å R-free 0.244 |
| 4M0E Structure of human acetylcholinesterase in complex with dihydrotanshinone I Deposited 2013-08-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
33–574（542 aa）
Fragment：UNP Residues 33-574
Chain B
33–574（542 aa）
Fragment：UNP Residues 33-574
|
Not recorded | 1YL Dihydrotanshinone I × 2 EDO 1,2-ETHANEDIOL × 3 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 NO3 NITRATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；295 K；12 to 18% PEG 3350, 0.2M potassium nitrate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.00 Å R-free 0.196 |
| 4M0F Structure of human acetylcholinesterase in complex with territrem B Deposited 2013-08-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
33–574（542 aa）
Fragment：UNP Residues 33-574
Chain B
33–574（542 aa）
Fragment：UNP Residues 33-574
|
Not recorded | 1YK territrem B × 2 EDO 1,2-ETHANEDIOL × 3 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 NO3 NITRATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；295 K；12 to 18% PEG 3350, 0.2M potassium nitrate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.30 Å R-free 0.211 |
| 4PQE Crystal Structure of Human Acetylcholinesterase Deposited 2014-03-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
32–574（543 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；0.1M Imidazol pH=7, 12% PEG 20000, 0.5% Ethyl Acetate, VAPOR DIFFUSION, SITTING DROP, temperature 298K
|
Resolution 2.90 Å R-free 0.218 |
| 5FPQ Structure of Homo sapiens acetylcholinesterase phosphonylated by sarin. Deposited 2015-12-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
33–574（542 aa）
Fragment：CATALYTIC DOMAIN, UNP RESIDUES 33-574
Chain B
33–574（542 aa）
Fragment：CATALYTIC DOMAIN, UNP RESIDUES 33-574
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | 1PE PENTAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；PH 7
|
Resolution 2.40 Å R-free 0.210 |
| 5FPQ Structure of Homo sapiens acetylcholinesterase phosphonylated by sarin. Deposited 2015-12-02 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
33–574（542 aa）
Fragment：CATALYTIC DOMAIN, UNP RESIDUES 33-574
Chain B
33–574（542 aa）
Fragment：CATALYTIC DOMAIN, UNP RESIDUES 33-574
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | 1PE PENTAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；PH 7
|
Resolution 2.40 Å R-free 0.210 |
| 5HF5 Crystal structure of human acetylcholinesterase in complex with paraoxon in the unaged state (predominant acyl loop conformation) Deposited 2016-01-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
33–574（542 aa）
Fragment：catalytic domain, UNP residues 33 to 574
Chain B
33–574（542 aa）
Fragment：catalytic domain, UNP residues 33 to 574
|
Mutation：none Mutation：none | DEP DIETHYL PHOSPHONATE × 2 EDO 1,2-ETHANEDIOL × 4 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 NO3 NITRATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；295 K；15 - 18% PEG3350, 0.2M potassium nitrate
|
Resolution 2.15 Å R-free 0.206 |
| 5HF6 Crystal structure of human acetylcholinesterase in complex with paraoxon in the aged state Deposited 2016-01-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
33–574（542 aa）
Fragment：catalytic domain, UNP residues 33 to 574
Chain B
33–574（542 aa）
Fragment：catalytic domain, UNP residues 33 to 574
|
Mutation：none Mutation：none | EFS ETHYL DIHYDROGEN PHOSPHATE × 2 EDO 1,2-ETHANEDIOL × 4 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；295 K；15 - 18% PEG3350, 0.2M potassium nitrate
|
Resolution 2.30 Å R-free 0.206 |
| 5HF8 Crystal structure of human acetylcholinesterase in complex with paraoxon (alternative acyl loop conformation) Deposited 2016-01-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
33–574（542 aa）
Fragment：catalytic domain, UNP residues 33 to 574
Chain B
33–574（542 aa）
Fragment：catalytic domain, UNP residues 33 to 574
|
Mutation：none Mutation：none | EFS ETHYL DIHYDROGEN PHOSPHATE × 2 DEP DIETHYL PHOSPHONATE × 2 EDO 1,2-ETHANEDIOL × 4 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 NO3 NITRATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；295 K；15 - 18% PEG3350, 0.2M potassium nitrate
|
Resolution 2.80 Å R-free 0.200 |
| 5HF9 Crystal structure of human acetylcholinesterase in complex with paraoxon and HI6 Deposited 2016-01-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
33–574（542 aa）
Fragment：catalytic domain, UNP residues 33 to 574
Chain B
33–574（542 aa）
Fragment：catalytic domain, UNP residues 33 to 574
|
Mutation：none Mutation：none | DEP DIETHYL PHOSPHONATE × 2 EDO 1,2-ETHANEDIOL × 4 HI6 4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 NO3 NITRATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；295 K；15 - 18% PEG3350, 0.2M potassium nitrate
|
Resolution 2.20 Å R-free 0.240 |
| 5HFA Crystal structure of human acetylcholinesterase in complex with paraoxon and 2-PAM Deposited 2016-01-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
33–574（542 aa）
Fragment：catalytic domain, UNP residues 33 to 574
Chain B
33–574（542 aa）
Fragment：catalytic domain, UNP residues 33 to 574
|
Mutation：none Mutation：none | DEP DIETHYL PHOSPHONATE × 2 EDO 1,2-ETHANEDIOL × 4 FP1 N-hydroxy-1-(1-methylpyridin-2(1H)-ylidene)methanamine × 3 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 NO3 NITRATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；295 K；15 - 18% PEG3350, 0.2M potassium nitrate
|
Resolution 2.20 Å R-free 0.224 |
| 5HQ3 Stable, high-expression variant of human acetylcholinesterase Deposited 2016-01-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
32–578（547 aa）
Chain B
32–579（548 aa）
|
Not recorded | VX O-ETHYLMETHYLPHOSPHONIC ACID ESTER GROUP × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；8% PEG 6000
0.1M MgCl2
0.1M MES pH=6
|
Resolution 2.60 Å R-free 0.253 |
| 6CQT Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by (-) Stereoisomer of VX Deposited 2018-03-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
33–574（542 aa）
Chain B
33–574（542 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 7PE 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL × 2 VX O-ETHYLMETHYLPHOSPHONIC ACID ESTER GROUP × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；295 K；1:1:1 ratio of DMSO, glycerol, and ethylene glycol, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.27 Å R-free 0.180 |
| 6CQU Crystal Structure of Recombinant Human Acetylcholinesterase with Reactivator HI-6 Deposited 2018-03-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
33–574（542 aa）
Chain B
33–574（542 aa）
|
Not recorded | HI6 4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 7PE 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；295 K；15-21% PEG 3350, 0.17-0.21M potassium nitrate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.31 Å R-free 0.207 |
| 6CQV Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with VX(+) and HI-6 Deposited 2018-03-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
33–574（542 aa）
Chain B
33–574（542 aa）
|
Not recorded | HI6 4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM × 2 VX O-ETHYLMETHYLPHOSPHONIC ACID ESTER GROUP × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；295 K；15 to 21% PEG 3350, 0.17-0.21M potassium nitrate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.60 Å R-free 0.209 |
| 6CQW Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with VX(-) and HI-6 Deposited 2018-03-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
33–574（542 aa）
Chain B
33–574（542 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 VX O-ETHYLMETHYLPHOSPHONIC ACID ESTER GROUP × 2 HI6 4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；295 K；15 to 21% PEG 3350, 0.17 - 0.2M potassium nitrate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.28 Å R-free 0.199 |
| 6CQX Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by VX(+) Deposited 2018-03-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
33–574（542 aa）
Chain B
33–574（542 aa）
|
Not recorded | VX O-ETHYLMETHYLPHOSPHONIC ACID ESTER GROUP × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 7PE 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；295 K；15 to 21% PEG 3350, 0.17 - 0.21M potassium nitrate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.40 Å R-free 0.187 |
| 6CQY Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with EMPA and HI-6 Deposited 2018-03-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
33–574（542 aa）
Chain B
33–574（542 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 HI6 4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM × 2 VX O-ETHYLMETHYLPHOSPHONIC ACID ESTER GROUP × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；295 K；15 to 21% PEG 3350, 0.17 - 0.21M potassium nitrate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.45 Å R-free 0.200 |
| 6CQZ Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by VX Deposited 2018-03-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
33–574（542 aa）
Fragment：UNP residues 33-574
Chain B
33–574（542 aa）
Fragment：UNP residues 33-574
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 VX O-ETHYLMETHYLPHOSPHONIC ACID ESTER GROUP × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；295 K；12 to 18% PEG 3350, 0.2M potassium nitrate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.22 Å R-free 0.194 |
| 6F25 Crystal structure of human acetylcholinesterase in complex with C35. Deposited 2017-11-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
36–574（539 aa）
Chain B
36–574（539 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 SO4 SULFATE ION × 12 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 × 2 CL CHLORIDE ION × 29 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；1.5 M LiSo4, 100 mM Hepes pH 7, 60 mM MgSo4
|
Resolution 3.05 Å R-free 0.214 |
| 6NEA Human Acetylcholinesterase in complex with reactivator, HLo7 Deposited 2018-12-17 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
33–574（542 aa）
Chain B
33–574（542 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 HLO 1-[({2,4-BIS[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]-4-CARBAMOYLPYRIDINIUM × 2 FUC alpha-L-fucopyranose × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；295 K；15 to 21% PEG 3350, 0.17 - 0.2M potassium nitrate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.42 Å R-free 0.205 |
| 6NTG Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by A-234 in Complex with Reactivator, HI-6 Deposited 2019-01-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
33–574（542 aa）
Chain B
33–574（542 aa）
|
Not recorded | HI6 4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 L1M ethyl (R)-N-[(1E)-1-(diethylamino)ethylidene]phosphonamidate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；295 K；15-21% PEG 3350 and 0.17- 0.21M potassium nitrate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.65 Å R-free 0.232 |
| 6NTH Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by (S) Stereoisomer of A-232 Deposited 2019-01-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
33–574（542 aa）
Chain B
33–574（542 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 L0S methyl (R)-N-[(1E)-1-(diethylamino)ethylidene]-P-methylphosphonamidate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；295 K；15-21% polyethylene glycol 3350 (PEG) and 0.17- 0.21M potassium nitrate
|
Resolution 2.42 Å R-free 0.173 |
| 6NTK Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by A-232 Deposited 2019-01-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
33–574（542 aa）
Chain B
33–574（542 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 7PE 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL × 2 L0S methyl (R)-N-[(1E)-1-(diethylamino)ethylidene]-P-methylphosphonamidate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；295 K；15-21% polyethylene glycol 3350 (PEG) and 0.17- 0.21M potassium nitrate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.41 Å R-free 0.198 |
| 6NTL Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by A-234 Deposited 2019-01-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
33–574（542 aa）
Chain B
33–574（542 aa）
|
Not recorded | 7PE 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL × 1 L1M ethyl (R)-N-[(1E)-1-(diethylamino)ethylidene]phosphonamidate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；295 K；15-21% polyethylene glycol 3350 (PEG) and 0.17- 0.21M potassium nitrate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.25 Å R-free 0.193 |
| 6NTM Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by A-232 in Complex with the Reactivator, HI-6 Deposited 2019-01-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
33–574（542 aa）
Chain B
33–574（542 aa）
|
Not recorded | L0S methyl (R)-N-[(1E)-1-(diethylamino)ethylidene]-P-methylphosphonamidate × 2 HI6 4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；295 K；15-21% polyethylene glycol 3350 (PEG) and 0.17- 0.21M potassium nitrate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.55 Å R-free 0.233 |
| 6NTN Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by A-230 in Complex with the Reactivator, HI-6 Deposited 2019-01-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
33–574（542 aa）
Chain B
33–574（542 aa）
|
Not recorded | HI6 4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM × 2 L2Y (S)-N-[(1E)-1-(diethylamino)ethylidene]-P-methylphosphonamidic fluoride × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；295 K；15-21% polyethylene glycol 3350 (PEG) and 0.17- 0.21M potassium nitrate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.70 Å R-free 0.215 |
| 6NTO Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by A-230 Deposited 2019-01-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
33–574（542 aa）
Chain B
33–574（542 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 L2Y (S)-N-[(1E)-1-(diethylamino)ethylidene]-P-methylphosphonamidic fluoride × 2 PEG DI(HYDROXYETHYL)ETHER × 3 7PE 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；295 K；15-21% polyethylene glycol 3350 (PEG) and 0.17- 0.21M potassium nitrate with DMSO, glycerol, and ethylene glycol in a 1:1:1 ratio; pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.05 Å R-free 0.197 |
| 6O4W Binary complex of native hAChE with Donepezil Deposited 2019-03-01 | Different ligand/ion Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
32–578（547 aa）
Fragment：residues 32-578
Chain B
32–578（547 aa）
Fragment：residues 32-578
|
Not recorded | GOL GLYCEROL × 6 E20 1-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON-2-YL)METHYL]PIPERIDINE × 2 NO3 NITRATE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；283 K；10 mM sodium citrate, 100 mM HEPES, pH 7, and 6-8 % PEG6000 or PEG3350
|
Resolution 2.35 Å R-free 0.212 |
| 6O4X Binary complex of native hAChE with 9-aminoacridine Deposited 2019-03-01 | Different ligand/ion Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
32–578（547 aa）
Fragment：residues 32-578
Chain B
32–578（547 aa）
Fragment：residues 32-578
|
Not recorded | GOL GLYCEROL × 5 NO3 NITRATE ION × 1 AA 9-AMINOACRIDINE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；283 K；10 mM sodium citrate, 100 mM HEPES, pH 7, and 6-8 % PEG6000 or PEG3350
|
Resolution 2.30 Å R-free 0.223 |
| 6O50 Binary complex of native hAChE with BW284c51 Deposited 2019-03-01 | Different ligand/ion Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
32–578（547 aa）
Fragment：residues 32-578
Chain B
32–578（547 aa）
Fragment：residues 32-578
|
Not recorded | EBW 4-(5-{4-[DIMETHYL(PROP-2-ENYL)AMMONIO]PHENYL}-3-OXOPENTYL)-N,N-DIMETHYL-N-PROP-2-ENYLBENZENAMINIUM × 2 GOL GLYCEROL × 4 NO3 NITRATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；283 K；10 mM sodium citrate, 100 mM HEPES, pH 7, and 6-8 % PEG6000 or PEG3350
|
Resolution 2.35 Å R-free 0.245 |
| 6O5R Room temperature structure of binary complex of native hAChE with oxime reactivator RS-170B Deposited 2019-03-04 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
32–578（547 aa）
Fragment：residues 32-578
Chain B
32–578（547 aa）
Fragment：residues 32-578
|
Not recorded | LND 4-carbamoyl-1-(3-{2-[(E)-(hydroxyimino)methyl]-1H-imidazol-1-yl}propyl)pyridin-1-ium × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；283 K；10 mM sodium citrate, 100 mM HEPES, pH 7, and 6-8 % PEG6000
|
Resolution 2.80 Å R-free 0.189 |
| 6O5S Room temperature structure of VX-phosphonylated hAChE in complex with oxime reactivator RS-170B Deposited 2019-03-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
32–578（547 aa）
Fragment：residues 33-574
Chain B
32–578（547 aa）
Fragment：residues 33-574
|
Not recorded | VX O-ETHYLMETHYLPHOSPHONIC ACID ESTER GROUP × 4 LND 4-carbamoyl-1-(3-{2-[(E)-(hydroxyimino)methyl]-1H-imidazol-1-yl}propyl)pyridin-1-ium × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；283 K；10 mM sodium citrate, 100 mM HEPES, pH 7, and 6-8 % PEG6000
|
Resolution 2.80 Å R-free 0.199 |
| 6O5S Room temperature structure of VX-phosphonylated hAChE in complex with oxime reactivator RS-170B Deposited 2019-03-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
32–578（547 aa）
Fragment：residues 33-574
Chain B
32–578（547 aa）
Fragment：residues 33-574
|
Not recorded | VX O-ETHYLMETHYLPHOSPHONIC ACID ESTER GROUP × 4 LND 4-carbamoyl-1-(3-{2-[(E)-(hydroxyimino)methyl]-1H-imidazol-1-yl}propyl)pyridin-1-ium × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；283 K；10 mM sodium citrate, 100 mM HEPES, pH 7, and 6-8 % PEG6000
|
Resolution 2.80 Å R-free 0.199 |
| 6O5V Binary complex of native hAChE with oxime reactivator RS-170B Deposited 2019-03-04 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
32–578（547 aa）
Fragment：residues 32-578
Chain B
32–578（547 aa）
Fragment：residues 32-578
|
Not recorded | LND 4-carbamoyl-1-(3-{2-[(E)-(hydroxyimino)methyl]-1H-imidazol-1-yl}propyl)pyridin-1-ium × 2 NO3 NITRATE ION × 2 GOL GLYCEROL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；283 K；10 mM sodium citrate, 100 mM HEPES, pH 7, and 6-8 % PEG6000
|
Resolution 2.15 Å R-free 0.228 |
| 6O5V Binary complex of native hAChE with oxime reactivator RS-170B Deposited 2019-03-04 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
32–578（547 aa）
Fragment：residues 32-578
Chain B
32–578（547 aa）
Fragment：residues 32-578
|
Not recorded | LND 4-carbamoyl-1-(3-{2-[(E)-(hydroxyimino)methyl]-1H-imidazol-1-yl}propyl)pyridin-1-ium × 2 NO3 NITRATE ION × 2 GOL GLYCEROL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；283 K；10 mM sodium citrate, 100 mM HEPES, pH 7, and 6-8 % PEG6000
|
Resolution 2.15 Å R-free 0.228 |
| 6O66 Structure of VX-phosphonylated hAChE in complex with oxime reactivator RS-170B Deposited 2019-03-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
32–578（547 aa）
Chain B
32–578（547 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | LND 4-carbamoyl-1-(3-{2-[(E)-(hydroxyimino)methyl]-1H-imidazol-1-yl}propyl)pyridin-1-ium × 2 GOL GLYCEROL × 10 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；283 K；10 mM sodium citrate, 100 mM HEPES, pH 7, and 6-8 % PEG6000
|
Resolution 2.45 Å R-free 0.229 |
| 6O69 Crystal Structure of Double Mutant L380R/F535K of Human Acetylcholinesterase Deposited 2019-03-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
33–574（542 aa）
|
Mutation：L380R, F535K | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；295 K；0.46-0.96 M sodium citrate, pH 6.0-7.5
|
Resolution 2.08 Å R-free 0.222 |
| 6U34 Binary complex of native hAChE with oxime reactivator RS194B Deposited 2019-08-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
35–578（544 aa）
Chain B
35–578（544 aa）
|
Not recorded | GOL GLYCEROL × 5 PQV (2E)-N-[2-(azepan-1-yl)ethyl]-2-(hydroxyimino)acetamide × 2 NO3 NITRATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；283 K；10-20 mM sodium citrate, 100 mM HEPES, pH 7, 8-8.5 % PEG6000 and 100 mM potassium nitrate
|
Resolution 2.40 Å R-free 0.229 |
| 6U37 Structure of VX-phosphonylated hAChE in complex with oxime reactivator RS194B Deposited 2019-08-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
32–578（547 aa）
Chain B
32–578（547 aa）
|
Not recorded | VX O-ETHYLMETHYLPHOSPHONIC ACID ESTER GROUP × 2 PQV (2E)-N-[2-(azepan-1-yl)ethyl]-2-(hydroxyimino)acetamide × 2 GOL GLYCEROL × 4 NO3 NITRATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；283 K；10-20 mM sodium citrate, 100 mM HEPES, pH 7, 8-8.5 % PEG6000 and 100 mM potassium nitrate
|
Resolution 2.25 Å R-free 0.229 |
| 6U3P Binary complex of native hAChE with oxime reactivator LG-703 Deposited 2019-08-22 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
32–578（547 aa）
Chain B
32–578（547 aa）
|
Not recorded | PQY (2E,2'E)-N,N'-[1,4-diazepane-1,4-diyldi(ethane-2,1-diyl)]bis[2-(hydroxyimino)acetamide] × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；283 K；100 mM potassium nitrate, 100 mM HEPES pH 7.5, 10.5 % PEG 3350
|
Resolution 3.00 Å R-free 0.253 |
| 6WUV Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by GA Deposited 2020-05-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
33–574（542 aa）
Chain B
33–574（542 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 ELT ethoxy-~{N},~{N}-dimethyl-phosphonamidic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；295 K；15-21% Polyethylene glycol 3350 (PEG), 0.17 - 0.21M Potassium Nitrate
|
Resolution 2.63 Å R-free 0.206 |
| 6WUY Crystal Structure of Recombinant Human Acetylcholinesterase In Complex with GA and HI-6 Deposited 2020-05-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
33–574（542 aa）
Chain B
33–574（542 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 ELT ethoxy-~{N},~{N}-dimethyl-phosphonamidic acid × 2 HI6 4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；295 K；PEG 3350, KNO3
|
Resolution 2.46 Å R-free 0.214 |
| 6WUZ Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by GB Deposited 2020-05-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
33–574（542 aa）
Chain B
33–574（542 aa）
|
Not recorded | UCJ propan-2-yl hydrogen (S)-methylphosphonate × 2 7PE 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；295 K；PEG 3350, KNO3
|
Resolution 2.25 Å R-free 0.190 |
| 6WV1 Crystal Structure of Recombinant Human Acetylcholinesterase In Complex with GB and HI-6 Deposited 2020-05-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
33–574（542 aa）
Chain B
33–574（542 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 7PE 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL × 1 UCJ propan-2-yl hydrogen (S)-methylphosphonate × 2 HI6 4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；295 K；PEG 3350, KNO3
|
Resolution 2.37 Å R-free 0.199 |
| 6WVC Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by GD Deposited 2020-05-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
33–574（542 aa）
Chain B
33–574（542 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 UCY (1S)-2,2-dimethylcyclopentyl (R)-methylphosphinate × 2 7PE 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；295 K；PEG 3350, KNO3
|
Resolution 2.60 Å R-free 0.197 |
| 6WVO Crystal Structure of Recombinant Human Acetylcholinesterase In Complex with GD and HI-6 Deposited 2020-05-06 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
33–574（542 aa）
Chain B
33–574（542 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 GD8 (1R)-1,2,2-TRIMETHYLPROPYL (S)-METHYLPHOSPHINATE × 2 HI6 4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 NO3 NITRATE ION × 1 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；295 K；PEG 3350, KNO3
|
Resolution 2.19 Å R-free 0.233 |
| 6WVP Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by GF Deposited 2020-05-06 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
33–574（542 aa）
Chain B
33–574（542 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 WW2 cyclohexyl (S)-methylphosphonofluoridoate × 2 7PE 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；295 K；PEG 3350, KNO3
|
Resolution 2.31 Å R-free 0.211 |
| 6WVQ Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by GP Deposited 2020-05-06 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
33–574（542 aa）
Chain B
33–574（542 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 7PE 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL × 2 UCY (1S)-2,2-dimethylcyclopentyl (R)-methylphosphinate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；295 K；PEG 3350, KNO3
|
Resolution 2.29 Å R-free 0.200 |
| 6ZWE Crystal structure of human acetylcholinesterase in complex with ((6-((2E,4E)-5-(benzo[d][1,3]dioxol-5-yl)penta-2,4-dienamido)hexyl)triphenylphosphonium bromide) Deposited 2020-07-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
33–574（542 aa）
Chain B
33–574（542 aa）
|
Not recorded | NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 QRH (2~{E},4~{E})-5-(1,3-benzodioxol-5-yl)-~{N}-[6-(triphenyl-$l^{5}-phosphanyl)hexyl]penta-2,4-dienamide × 1 SO4 SULFATE ION × 18 BR BROMIDE ION × 2 CL CHLORIDE ION × 23 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；1.5 M LiSO4, 100 mM HEPES pH7, 60 mM MgSO4
|
Resolution 3.00 Å R-free 0.242 |
| 7D9O Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 2 Deposited 2020-10-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
32–574（543 aa）
Chain B
32–574（543 aa）
|
Not recorded | H0L (2R)-2-[[4-fluoranyl-1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.16-0.22M potassium nitrate, 16-20% polyethylene glycol (PEG) 3350
|
Resolution 2.45 Å R-free 0.214 |
| 7D9P Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 12 Deposited 2020-10-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
32–574（543 aa）
Chain B
32–574（543 aa）
|
Not recorded | H0R (2S)-2-[[4-fluoranyl-1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.16-0.22M potassium nitrate, 16-20% polyethylene glycol (PEG) 3350
|
Resolution 2.85 Å R-free 0.219 |
| 7D9Q Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 7 Deposited 2020-10-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
32–574（543 aa）
Chain B
32–574（543 aa）
|
Not recorded | H1R (2S)-2-[[4-fluoranyl-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.16-0.22M potassium nitrate, 16-20% polyethylene glycol (PEG) 3350
|
Resolution 2.66 Å R-free 0.219 |
| 7E3D Crystal structure of human acetylcholinesterase Deposited 2021-02-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
35–574（540 aa）
Chain B
35–574（540 aa）
|
Not recorded | PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9；293.15 K；100 mM Tris HCl buffer pH 9.0, 20 % PEG 3350, 200 mM KNO3
|
Resolution 2.50 Å R-free 0.242 |
| 7E3H Crystal structure of human acetylcholinesterase in complex with donepezil Deposited 2021-02-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
35–574（540 aa）
Chain B
35–574（540 aa）
|
Not recorded | E20 1-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON-2-YL)METHYL]PIPERIDINE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9；293.15 K；100 mM Tris HCl buffer pH 9.0, 20 % PEG 3350, 200 mM KNO3
|
Resolution 2.45 Å R-free 0.224 |
| 7P1N Crystal structure of human acetylcholinesterase in complex with (2R,3R,4S,5S,6R)-2-{4-[1-(4-{5-hydroxy-6-[(E)-(hydroxyimino)methyl]pyridin-2-yl}butyl)-1H-1,2,3-triazol-4-yl]butoxy}-6-(hydroxymethyl)oxane-3,4,5-triol oxime Deposited 2021-07-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
293–574（282 aa）
Chain B
293–574（282 aa）
Chain aa
33–289（257 aa）
Chain bb
33–289（257 aa）
|
Not recorded | 4J1 (2R,3R,4S,5S,6R)-2-[4-[1-[4-[6-[(Z)-hydroxyiminomethyl]-5-oxidanyl-pyridin-2-yl]butyl]-1,2,3-triazol-4-yl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol × 2 SO4 SULFATE ION × 13 CL CHLORIDE ION × 26 GOL GLYCEROL × 1 MG MAGNESIUM ION × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；1.5 M LiSO4, 100 mM HEPES pH7, 60 mM MgSO4
|
Resolution 2.95 Å R-free 0.205 |
| 7P1P Crystal structure of human acetylcholinesterase in complex with (E)-3-hydroxy-6-(3-(4-(4-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)butyl)-1H-1,2,3-triazol-1-yl)propyl)picolinaldehyde oxime Deposited 2021-07-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
293–574（282 aa）
Chain B
293–574（282 aa）
Chain aa
33–289（257 aa）
Chain bb
33–289（257 aa）
|
Not recorded | 4IX (2R,3R,4S,5S,6R)-2-[4-[1-[3-[6-[(Z)-hydroxyiminomethyl]-5-oxidanyl-pyridin-2-yl]propyl]-1,2,3-triazol-4-yl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol × 1 SO4 SULFATE ION × 15 CL CHLORIDE ION × 22 MG MAGNESIUM ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；1.5 M LiSO4, 100 mM HEPES, 60 mM MgSO4
|
Resolution 3.03 Å R-free 0.222 |
| 7RB5 Room temperature structure of hAChE in complex with substrate analog 4K-TMA Deposited 2021-07-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
32–578（547 aa）
|
Not recorded | NWA 4,4-DIHYDROXY-N,N,N-TRIMETHYLPENTAN-1-AMINIUM × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；283 K；100 mM HEPES, pH 7.5, 10 mM sodium citrate, 6-8% PEG6000
|
Resolution 2.80 Å R-free 0.233 |
| 7RB6 Low temperature structure of hAChE in complex with substrate analog 4K-TMA Deposited 2021-07-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
32–578（547 aa）
Chain B
32–578（547 aa）
|
Not recorded | NWA 4,4-DIHYDROXY-N,N,N-TRIMETHYLPENTAN-1-AMINIUM × 2 GOL GLYCEROL × 5 NO3 NITRATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；283 K；100 mM HEPES, pH 7.5, 10 mM sodium citrate, 6-8% PEG6000
|
Resolution 2.40 Å R-free 0.215 |
| 7RB7 Room temperature structure of hAChE in complex with substrate analog 4K-TMA and MMB4 oxime Deposited 2021-07-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
32–578（547 aa）
Chain B
32–578（547 aa）
|
Not recorded | NWA 4,4-DIHYDROXY-N,N,N-TRIMETHYLPENTAN-1-AMINIUM × 2 3VI 1,1'-methylenebis{4-[(E)-(hydroxyimino)methyl]pyridin-1-ium} × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；283 K；100 mM HEPES, pH 7.5, 10 mM sodium citrate, 6-8% PEG6000
|
Resolution 2.60 Å R-free 0.214 |
| 7XN1 Crystal structure of human acetylcholinesterase in complex with tacrine Deposited 2022-04-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
35–574（540 aa）
Chain B
35–574（540 aa）
|
Not recorded | THA TACRINE × 2 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9；293.15 K；100 mM Tris HCl buffer pH 9.0, 20 % PEG 3350, 200 mM KNO3
|
Resolution 2.85 Å R-free 0.240 |
| 8AEN Human acetylcholinesterase in complex with zinc and N,N,N-trimethyl-2-oxo-2-(2-(pyridin-2-ylmethylene)hydrazineyl)ethan-1-aminium Deposited 2022-07-13 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
32–574（543 aa）
Chain B
32–574（543 aa）
|
Not recorded | LWL N,N,N-trimethyl-2-oxo-2-(2-(pyridin-2-ylmethylene)hydrazineyl)ethan-1-aminium × 2 ZN ZINC ION × 4 SO4 SULFATE ION × 21 CL CHLORIDE ION × 36 MG MAGNESIUM ION × 12 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；1.5 M LISO4, 100 MM HEPES PH7, 60 MM MGSO4
|
Resolution 3.01 Å R-free 0.196 |
| 8AEV Human acetylcholinesterase in complex with N,N,N-trimethyl-2-oxo-2-(2-(pyridin-2-ylmethylene)hydrazineyl)ethan-1-aminium Deposited 2022-07-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
32–574（543 aa）
Chain B
32–574（543 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | LWU 1-(2-(2-((6-(dihydroxymethyl)-2-phenylpyrimidin-4-yl)methylene)hydrazineyl)-2-oxoethyl)pyridin-1-ium × 1 SO4 SULFATE ION × 16 CL CHLORIDE ION × 31 ZN ZINC ION × 5 MG MAGNESIUM ION × 14 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；1.5 M LISO4, 100 MM HEPES PH7, 60 MM MGSO4
|
Resolution 2.89 Å R-free 0.207 |
| 8DT2 X-ray structure of human acetylcholinesterase inhibited by paraoxon (POX-hAChE) Deposited 2022-07-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
32–578（547 aa）
Chain B
32–578（547 aa）
|
Not recorded | DEP DIETHYL PHOSPHONATE × 2 GOL GLYCEROL × 4 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；283 K；100 mM HEPES, pH 7.5, 20 mM sodium citrate, and 7-8.5 percent PEG6000
|
Resolution 2.80 Å R-free 0.220 |
| 8DT4 X-ray structure of human acetylcholinesterase ternary complex with paraoxon and oxime MMB4 (POX-hAChE-MMB4) Deposited 2022-07-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
32–578（547 aa）
Chain B
32–578（547 aa）
|
Not recorded | DEP DIETHYL PHOSPHONATE × 2 3VI 1,1'-methylenebis{4-[(E)-(hydroxyimino)methyl]pyridin-1-ium} × 2 GOL GLYCEROL × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；283 K；100 mM HEPES, pH 7.5, 100 mM KNO3 and 9 % PEG3350
|
Resolution 2.80 Å R-free 0.220 |
| 8DT5 X-ray structure of human acetylcholinesterase ternary complex with paraoxon and oxime RS170B (POX-hAChE-RS170B) Deposited 2022-07-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
32–578（547 aa）
Chain B
32–578（547 aa）
|
Not recorded | DEP DIETHYL PHOSPHONATE × 2 GOL GLYCEROL × 9 LND 4-carbamoyl-1-(3-{2-[(E)-(hydroxyimino)methyl]-1H-imidazol-1-yl}propyl)pyridin-1-ium × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；283 K；100 mM HEPES, pH 7.5, 20 mM sodium citrate, and 7-8.5 % PEG6000
|
Resolution 2.60 Å R-free 0.219 |
| 8DT7 X-ray structure of human acetylcholinesterase in complex with oxime MMB4 (hAChE-MMB4) Deposited 2022-07-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
32–578（547 aa）
Chain B
32–578（547 aa）
|
Not recorded | 3VI 1,1'-methylenebis{4-[(E)-(hydroxyimino)methyl]pyridin-1-ium} × 2 NO3 NITRATE ION × 2 GOL GLYCEROL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；283 K；100 mM HEPES, pH 7.5, 100 mM KNO3 and 9 % PEG3350
|
Resolution 2.21 Å R-free 0.211 |
| 9F6R Crystal structure of human acetylcholinesterase in complex with the uncharged hybrid reactivator quinoline-3-hydroxy-pyridinaldoxime Deposited 2024-05-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
32–574（543 aa）
Chain B
32–574（543 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | SO4 SULFATE ION × 25 GOL GLYCEROL × 14 EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 2 A1IAS 2-[(~{Z})-hydroxyiminomethyl]-6-[4-(quinolin-4-ylamino)butyl]pyridin-3-ol × 1 CL CHLORIDE ION × 43 NA SODIUM ION × 82 MG MAGNESIUM ION × 16 A1AAJ N-Acetyl-D-Talosamine × 1 ACT ACETATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；1.5 M LiSO4, 100 mM HEPES pH 7.5, 60 mM MgSO4
|
Resolution 2.75 Å R-free 0.217 |
| 9OMS X-ray structure of human acetylcholinesterase (hAChE) in complex with bis-oxime reactivator LG-1922 Deposited 2025-05-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
32–578（547 aa）
Chain B
32–578（547 aa）
|
Not recorded | A1CD5 2-(hydroxyimino)-N-{2-[(3S)-1-(3-{[(2E)-2-(hydroxyimino)acetyl]amino}propyl)piperidin-3-yl]ethyl}acetamide × 2 NO3 NITRATE ION × 1 GOL GLYCEROL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；283 K；100 mM potassium nitrate, 100 mM HEPES pH 7.5, 11 % PEG 3350
|
Resolution 2.40 Å R-free 0.219 |
| 9OMT X-ray structure of paraoxon (POX)-inhibited human acetylcholinesterase (hAChE) in complex with bis-oxime reactivator LG-1922 Deposited 2025-05-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
32–578（547 aa）
Chain B
32–578（547 aa）
|
Not recorded | DEP DIETHYL PHOSPHONATE × 2 GOL GLYCEROL × 2 NO3 NITRATE ION × 1 A1CDA (2E)-2-(hydroxyimino)-N-{3-[(3R)-3-(2-{[(2E)-2-(hydroxyimino)acetyl]amino}ethyl)piperidin-1-yl]propyl}acetamide × 2 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；283 K；100 mM potassium nitrate, 100 mM HEPES pH 7.5, 11 % PEG 3350
|
Resolution 2.70 Å R-free 0.233 |
77 other PDB entries and 84 assemblies. Open the comparison page and filter oligomeric states
View Construct and Data Evidence
| UniProt name | ACES_HUMAN |
| Isoform | — |
| PDB entities | 1 |
| Chains and sequence ranges | Author chain A； PDBConstruct 4–550； UniProt 32–578 Author chain B； PDBConstruct 4–550； UniProt 32–578 |
