6o66

Structure of VX-phosphonylated hAChE in complex with oxime reactivator RS-170B

Method: X-RAY DIFFRACTION D_max: 104.5 Å Quality: EXCELLENT

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1. Protein Identity and Related Structures Protein Identity & Related Structures

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	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

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 6O66	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 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 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 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：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 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：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 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：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 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：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 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：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 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：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 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 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 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 32–579（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 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） 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 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） 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 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） 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 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） 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 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） 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 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） 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 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：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 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 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 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） 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 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） 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 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） 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 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） 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 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） 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 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） 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 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） 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 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） 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 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） 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 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） 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 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） 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 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） 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 mutation/modification 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	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 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） 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 mutation/modification 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 mutation/modification 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	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 mutation/modification Different ligand/ion 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
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 mutation/modification 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 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）	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 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）	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 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） 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 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） 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 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） 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 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） 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 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） 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 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） 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 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） 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 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） 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 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） 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 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）	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 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）	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 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）	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 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 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 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 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 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）	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 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）	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 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 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 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）	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 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 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）	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 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）	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 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）	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 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）	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 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 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）	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 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）	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

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

P(r) Distance Distribution P(r) Distribution

Download Download SAXS (.dat) P(r) (.pr.out) CIF

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2. Structure Basics 2. Structure Basics

Entry ID entry_id	6o66
Deposition date deposition_date	2019-03-05
Structure title title	Structure of VX-phosphonylated hAChE in complex with oxime reactivator RS-170B
Keywords keywords	human acetylcholinesterase, VX-phosphonylated, VX-hAChE, oxime reactivator, imidazole-based oxime, RS-170B, HYDROLASE; HYDROLASE
Experimental Method method	X-RAY DIFFRACTION

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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier	33.19 Å
Radius of gyration Rg (electron density) rg_electron	32.36 Å
Forward intensity I(0) i0	218806000.00
Molecular weight molecular_weight	119990.0 kDa
Excluded volume excluded_volume	150480 Å³
Envelope volume envelope_volume	181340 Å³
Hydration-shell volume shell_volume	45282 Å³
Envelope diameter envelope_diameter	110.9 Å
Shell Rg shell_rg	40.38 Å
Envelope Rg envelope_rg	32.27 Å
Shape Rg shape_rg	32.34 Å
Total Rg total_rg	33.03 Å
Total atoms total_atoms	8488
Residues n_residues	1078
Spherical-harmonic order n_harmonics	20
q range q_range	— – 0.5000 Å⁻¹
Data points n_points	101
Shell type shell_type	directional
Solvent electron density solvent_density	0.3340 e/Å³
Shell contrast contrast_shell	0.0300 e/Å³
CRYSOL version crysol_version	4.1.3

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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax	104.5 Å
Rg (real space) rg_real	33.12 Å
Rg uncertainty (real space) rg_real_error	0.62 Å
I(0) (real space) i0_real	2.1880e+08
I(0) uncertainty (real space) i0_real_error	3.1530e+06
Rg (reciprocal space) rg_reciprocal	33.16 Å
I(0) (reciprocal space) i0_reciprocal	218800000.0000
Solution quality estimate total_estimate	0.9037
Solution quality rating solution_quality	EXCELLENT a EXCELLENT solution
P(r) peaks n_peaks	1
Primary peak position r_peak_primary	37.0 Å
Skewness Skewness skewness	0.263
Kurtosis Kurtosis kurtosis	-0.551
Angular range angular_range	— – 0.2400 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	63030000.0000
Real-space data points n_real_points	49
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.939; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.928

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (4)

Entity 1 Entity 1 polymer

Description description	Acetylcholinesterase
Molecular weight formula_weight	60394.0 kDa
EC 编号 ec_number	3.1.1.7
Source method src_method	man
Copy count entity_count	2

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A,B
Atom count atom_count	8729

GPLEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLD

来源 Source

来源生物 organism	Homo sapiens
通用名 common_name	Human
NCBI Class编号 ncbi_taxonomy_id	9606
宿主生物 host_organism	Homo sapiens

Entity 2 Entity 2 non-polymer

Description description	4-carbamoyl-1-(3-{2-[(E)-(hydroxyimino)methyl]-1H-imidazol-1-yl}propyl)pyridin-1-ium
Molecular weight formula_weight	274.3 kDa
Source method src_method	syn
Copy count entity_count	2

Entity 3 Entity 3 non-polymer

Description description	GLYCEROL
Molecular weight formula_weight	92.1 kDa
Source method src_method	syn
Copy count entity_count	10

Entity 4 Entity 4 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	231

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7. Fold Classification (SCOP + CATH) 4 domains

SCOP 2.08 (2 domains)

Domain ID domain_id	d6o66a_
Class class	c — Alpha and beta proteins (a/b)
Fold Fold fold	c.69 — alpha/beta-Hydrolases
Superfamily Superfamily superfamily	c.69.1 — alpha/beta-Hydrolases
Family Family family	c.69.1.1 — Acetylcholinesterase-like

Domain ID domain_id	d6o66b_
Class class	c — Alpha and beta proteins (a/b)
Fold Fold fold	c.69 — alpha/beta-Hydrolases
Superfamily Superfamily superfamily	c.69.1 — alpha/beta-Hydrolases
Family Family family	c.69.1.1 — Acetylcholinesterase-like

CATH v4.4 (2 domains)

Domain ID domain_id	6o66A00
Class class	3 — Alpha Beta
Architecture architecture	40 — 3-Layer(aba) Sandwich
Topology topology	50 — Rossmann fold
Homologous superfamily homologous superfamily	1820 — Alpha/Beta hydrolase fold, catalytic domain

Domain ID domain_id	6o66B00
Class class	3 — Alpha Beta
Architecture architecture	40 — 3-Layer(aba) Sandwich
Topology topology	50 — Rossmann fold
Homologous superfamily homologous superfamily	1820 — Alpha/Beta hydrolase fold, catalytic domain

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8. Citations (1)

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Unit-cell length a length_a	124.375 Å
Unit-cell length b length_b	124.375 Å
Unit-cell length c length_c	129.304 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	90.00 °
Unit-cell angle γ angle_gamma	120.00 °
Molecules per unit cell Z z_pdb	6

Space group space_group	P 31
Space-group number int_tables_number	144
Crystal system crystal_system	—

Resolution resolution	2.452 Å
Low-resolution limit resolution_low	38.832 Å
R factor r_factor	0.2077
R_work r_work	0.2066
R_free r_free	0.2289

fit	/app/data/saxs_computation/o6/6o66/6o66.fit
pddf	/app/data/pr_computation/o6/6o66/6o66.pr.out
profile	/app/data/saxs_computation/o6/6o66/6o66.dat