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6cqz

Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by VX

Method: X-RAY DIFFRACTION Dmax: 112.3 Å Quality: GOOD
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1. Protein Identity and Related Structures Protein Identity & Related Structures

Acetylcholinesterase

Homo sapiens

UniProt P22303

State in the Current Structure

Assembly Oligomeric State Construct Mutations and Modifications Ligands, Ions and Associated Components Method and Experimental Conditions Structure Quality
1 Other combination Homooligomer Protein × 2 其他Polymer 2 PDB declaration: dimeric（2） Consistent with protein copy count Chain A； UniProt 33–574 Chain B； UniProt 33–574 Fragment：UNP residues 33-574 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose × 2 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

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 6CQZ 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 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 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 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 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 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 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 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 oligomeric state 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 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 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 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
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 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 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 construct Different oligomeric state 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 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 construct Different oligomeric state 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 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 construct Different oligomeric state 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 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
6O52 Room temperature structure of binary complex of native hAChE with BW284c51 Deposited 2019-03-01 Different construct Different oligomeric state 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 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
6O5R Room temperature structure of binary complex of native hAChE with oxime reactivator RS-170B Deposited 2019-03-04 Different construct Different oligomeric state 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 oligomeric state 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 oligomeric state 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 construct Different oligomeric state 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 construct Different oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 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 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 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 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 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 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 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 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 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 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 1–542； UniProt 33–574 Author chain B； PDBConstruct 1–542； UniProt 33–574

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

SAXS scattering curve SAXS Profile

SAXS profile for 6cqz

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 6cqz
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2. Structure Basics 2. Structure Basics

Entry ID entry_id6cqz
Deposition date deposition_date2018-03-16
Structure title titleCrystal Structure of Recombinant Human Acetylcholinesterase Inhibited by VX
Keywords keywordsHydrolase; HYDROLASE
Experimental Method methodX-RAY DIFFRACTION
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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier35.34 Å
Radius of gyration Rg (electron density) rg_electron34.88 Å
Forward intensity I(0) i0206993000.00
Molecular weight molecular_weight117810.0 kDa
Excluded volume excluded_volume147850 ų
Envelope volume envelope_volume182190 ų
Hydration-shell volume shell_volume43318 ų
Envelope diameter envelope_diameter112.6 Å
Shell Rg shell_rg41.65 Å
Envelope Rg envelope_rg34.46 Å
Shape Rg shape_rg34.88 Å
Total Rg total_rg35.34 Å
Total atoms total_atoms8336
Residues n_residues1058
Spherical-harmonic order n_harmonics20
q range q_range— – 0.5000 Å−1
Data points n_points101
Shell type shell_typedirectional
Solvent electron density solvent_density0.3340 e/ų
Shell contrast contrast_shell0.0300 e/ų
CRYSOL version crysol_version4.1.3
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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax112.3 Å
Rg (real space) rg_real35.39 Å
Rg uncertainty (real space) rg_real_error0.92 Å
I(0) (real space) i0_real2.0700e+08
I(0) uncertainty (real space) i0_real_error4.0070e+06
Rg (reciprocal space) rg_reciprocal35.37 Å
I(0) (reciprocal space) i0_reciprocal207000000.0000
Solution quality estimate total_estimate0.8898
Solution quality rating solution_quality GOOD a GOOD solution
P(r) peaks n_peaks1
Primary peak position r_peak_primary34.9 Å
Skewness Skewness skewness0.316
Kurtosis Kurtosis kurtosis-0.667
Angular range angular_range— – 0.2250 Å−1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha50780000.0000
Real-space data points n_real_points46
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.908; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.974; Smooth: 0.865
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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (5)

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7. Fold Classification (SCOP + CATH) 4 domains

SCOP 2.08 (2 domains)

Domain ID domain_idd6cqza_
Class classc — Alpha and beta proteins (a/b)
Fold Fold foldc.69 — alpha/beta-Hydrolases
Superfamily Superfamily superfamilyc.69.1 — alpha/beta-Hydrolases
Family Family familyc.69.1.1 — Acetylcholinesterase-like
Domain ID domain_idd6cqzb_
Class classc — Alpha and beta proteins (a/b)
Fold Fold foldc.69 — alpha/beta-Hydrolases
Superfamily Superfamily superfamilyc.69.1 — alpha/beta-Hydrolases
Family Family familyc.69.1.1 — Acetylcholinesterase-like

CATH v4.4 (2 domains)

Domain ID domain_id6cqzA00
Class class3 — Alpha Beta
Architecture architecture40 — 3-Layer(aba) Sandwich
Topology topology50 — Rossmann fold
Homologous superfamily homologous superfamily1820 — Alpha/Beta hydrolase fold, catalytic domain
Domain ID domain_id6cqzB00
Class class3 — Alpha Beta
Architecture architecture40 — 3-Layer(aba) Sandwich
Topology topology50 — Rossmann fold
Homologous superfamily homologous superfamily1820 — Alpha/Beta hydrolase fold, catalytic domain
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8. Citations (1)

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9. Files and Curves (10)