1EA5
 
 | | NATIVE ACETYLCHOLINESTERASE (E.C. 3.1.1.7) FROM TORPEDO CALIFORNICA at 1.8A resolution | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE | | Authors: | Harel, M, Weik, M, Silman, I, Sussman, J.L. | | Deposit date: | 2000-11-06 | | Release date: | 2000-11-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | X-Ray Structures of Torpedo Californica Acetylcholinesterase Complexed with (+)-Huperzine a and (-)-Huperzine B: Structural Evidence for an Active Site Rearrangement
Biochemistry, 41, 2002
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1AMN
 | | TRANSITION STATE ANALOG: ACETYLCHOLINESTERASE COMPLEXED WITH M-(N,N,N-TRIMETHYLAMMONIO)TRIFLUOROACETOPHENONE | | Descriptor: | ACETYLCHOLINESTERASE, M-(N,N,N-TRIMETHYLAMMONIO)-2,2,2-TRIFLUORO-1,1-DIHYDROXYETHYLBENZENE, SULFATE ION | | Authors: | Harel, M, Silman, I, Sussman, J.L. | | Deposit date: | 1996-02-13 | | Release date: | 1996-04-03 | | Last modified: | 2021-06-02 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The X-ray structure of a transition state analog complex reveals the molecular origins of the catalytic power and substrate specificity of acetylcholinesterase.
J.Am.Chem.Soc., 118, 1996
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1B41
 | | HUMAN ACETYLCHOLINESTERASE COMPLEXED WITH FASCICULIN-II, GLYCOSYLATED PROTEIN | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, ... | | Authors: | Kryger, G, Harel, M, Shafferman, A, Silman, I, Sussman, J.L. | | Deposit date: | 1999-01-05 | | Release date: | 2001-01-17 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | Structures of recombinant native and E202Q mutant human acetylcholinesterase complexed with the snake-venom toxin fasciculin-II.
Acta Crystallogr.,Sect.D, 56, 2000
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1SOM
 | | TORPEDO CALIFORNICA ACETYLCHOLINESTERASE INHIBITED BY NERVE AGENT GD (SOMAN). | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, METHYLPHOSPHONIC ACID ESTER GROUP, PROTEIN (ACETYLCHOLINESTERASE), ... | | Authors: | Greenblatt, H.M, Millard, C.B, Sussman, J.L, Silman, I. | | Deposit date: | 1999-03-17 | | Release date: | 1999-06-25 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structures of aged phosphonylated acetylcholinesterase: nerve agent reaction products at the atomic level.
Biochemistry, 38, 1999
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2DFP
 | | X-RAY STRUCTURE OF AGED DI-ISOPROPYL-PHOSPHORO-FLUORIDATE (DFP) BOUND TO ACETYLCHOLINESTERASE | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Kryger, G, Millard, C.B, Silman, I, Sussman, J.L. | | Deposit date: | 1998-12-07 | | Release date: | 1999-06-28 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structures of aged phosphonylated acetylcholinesterase: nerve agent reaction products at the atomic level.
Biochemistry, 38, 1999
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1Y7V
 | | X-ray structure of human acid-beta-glucosidase covalently bound to conduritol B epoxide | | Descriptor: | 1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Glucosylceramidase, ... | | Authors: | Premkumar, L, Sawkar, A.R, Boldin-Adamsky, S, Toker, L, Silman, I, Kelly, J.W, Futerman, A.H, Sussman, J.L, Israel Structural Proteomics Center (ISPC) | | Deposit date: | 2004-12-10 | | Release date: | 2005-04-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | X-ray structure of human acid-beta-glucosidase covalently bound to conduritol-B-epoxide. Implications for Gaucher disease.
J.Biol.Chem., 280, 2005
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1VOT
 | | ACETYLCHOLINESTERASE (E.C. 3.1.1.7) COMPLEXED WITH HUPERZINE A | | Descriptor: | ACETYLCHOLINESTERASE, Huperzine A | | Authors: | Raves, M.L, Harel, M, Silman, I, Sussman, J.L. | | Deposit date: | 1996-06-23 | | Release date: | 1997-06-16 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure of acetylcholinesterase complexed with the nootropic alkaloid, (-)-huperzine A.
Nat.Struct.Biol., 4, 1997
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1OGS
 | | human acid-beta-glucosidase | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Glucosylceramidase, ... | | Authors: | Dvir, H, Harel, M, McCarthy, A.A, Toker, L, Silman, I, Futerman, A.H, Sussman, J.L. | | Deposit date: | 2003-05-13 | | Release date: | 2003-07-03 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | X-Ray Structure of Human Acid-Beta-Glucosidase, the Defective Enzyme in Gaucher Disease
Embo Rep., 4, 2003
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2C4H
 | | Torpedo californica acetylcholinesterase in complex with 500mM acetylthiocholine | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ACETYL GROUP, ... | | Authors: | Colletier, J.P, Fournier, D, Greenblatt, H.M, Sussman, J.L, Zaccai, G, Silman, I, Weik, M. | | Deposit date: | 2005-10-19 | | Release date: | 2006-06-14 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structural insights into substrate traffic and inhibition in acetylcholinesterase.
EMBO J., 25, 2006
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2C58
 | | Torpedo californica acetylcholinesterase in complex with 20mM acetylthiocholine | | Descriptor: | 2-(TRIMETHYLAMMONIUM)ETHYL THIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, ... | | Authors: | Colletier, J.P, Fournier, D, Greenblatt, H.M, Sussman, J.L, Zaccai, G, Silman, I, Weik, M. | | Deposit date: | 2005-10-26 | | Release date: | 2006-06-14 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural Insights Into Substrate Traffic and Inhibition in Acetylcholinesterase.
Embo J., 25, 2006
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2C5G
 | | Torpedo californica acetylcholinesterase in complex with 20mM thiocholine | | Descriptor: | 2-(TRIMETHYLAMMONIUM)ETHYL THIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, ... | | Authors: | Colletier, J.P, Fournier, D, Greenblatt, H.M, Sussman, J.L, Zaccai, G, Silman, I, Weik, M. | | Deposit date: | 2005-10-27 | | Release date: | 2006-06-14 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural Insights Into Substrate Traffic and Inhibition in Acetylcholinesterase.
Embo J., 25, 2006
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1E3Q
 | | TORPEDO CALIFORNICA ACETYLCHOLINESTERASE COMPLEXED WITH BW284C51 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(5-{4-[DIMETHYL(PROP-2-ENYL)AMMONIO]PHENYL}-3-OXOPENTYL)-N,N-DIMETHYL-N-PROP-2-ENYLBENZENAMINIUM, ACETYLCHOLINESTERASE, ... | | Authors: | Felder, C.E, Harel, M, Silman, I, Sussman, J.L. | | Deposit date: | 2000-06-21 | | Release date: | 2000-07-03 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Structure of a Complex of the Potent and Specific Inhibitor Bw284C51 with Torpedo Californica Acetylcholinesterase
Acta Crystallogr.,Sect.D, 58, 2002
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1U65
 | | Ache W. CPT-11 | | Descriptor: | (4S)-4,11-DIETHYL-4-HYDROXY-3,14-DIOXO-3,4,12,14-TETRAHYDRO-1H-PYRANO[3',4':6,7]INDOLIZINO[1,2-B]QUINOLIN-9-YL 1,4'-BIPIPERIDINE-1'-CARBOXYLATE, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | | Authors: | Harel, M, Hyatt, J.L, Brumshtein, B, Morton, C.L, Wadkins, R.W, Silman, I, Sussman, J.L, Potter, P.M, Israel Structural Proteomics Center (ISPC) | | Deposit date: | 2004-07-29 | | Release date: | 2005-07-19 | | Last modified: | 2021-06-02 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | The crystal structure of the complex of the anticancer prodrug 7-ethyl-10-[4-(1-piperidino)-1-piperidino]-carbonyloxycamptothecin (CPT-11) with Torpedo californica acetylcholinesterase provides a molecular explanation for its cholinergic action
Mol.Pharmacol., 67, 2005
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2C5F
 | | Torpedo californica acetylcholinesterase in complex with a non hydrolysable substrate analogue, 4-oxo-N,N,N-trimethylpentanaminium | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4,4-DIHYDROXY-N,N,N-TRIMETHYLPENTAN-1-AMINIUM, ACETYLCHOLINESTERASE, ... | | Authors: | Colletier, J.P, Fournier, D, Greenblatt, H.M, Sussman, J.L, Zaccai, G, Silman, I, Weik, M. | | Deposit date: | 2005-10-27 | | Release date: | 2006-06-14 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural Insights Into Substrate Traffic and Inhibition in Acetylcholinesterase.
Embo J., 25, 2006
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1H23
 | | Structure of acetylcholinesterase (E.C. 3.1.1.7) complexed with (S,S)-(-)-bis(12)-hupyridone at 2.15A resolution | | Descriptor: | (S,S)-(-)-N,N'-DI-5'-[5',6',7',8'-TETRAHYDRO- 2'(1'H)-QUINOLYNYL]-1,12-DIAMINODODECANE DIHYDROCHLORIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE | | Authors: | Wong, D.M, Greenblatt, H.M, Carlier, P.R, Han, Y.F, Pang, Y.P, Silman, I, Sussman, J.L. | | Deposit date: | 2002-07-30 | | Release date: | 2002-12-23 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Acetylcholinesterase Complexed with Bivalent Ligands Related to Huperzine A: Experimental Evidence for Species-Dependent Protein-Ligand Complementarity
J.Am.Chem.Soc., 125, 2003
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1H22
 | | Structure of acetylcholinesterase (E.C. 3.1.1.7) complexed with (S,S)-(-)-bis(10)-hupyridone at 2.15A resolution | | Descriptor: | (S,S)-(-)-N,N'-DI-5'-[5',6',7',8'-TETRAHYDRO- 2'(1'H)-QUINOLYNYL]-1,10-DIAMINODECANE DIHYDROCHLORIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE | | Authors: | Wong, D.M, Greenblatt, H.M, Carlier, P.R, Han, Y.-F, Pang, Y.-P, Silman, I, Sussman, J.L. | | Deposit date: | 2002-07-30 | | Release date: | 2002-12-23 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Acetylcholinesterase Complexed with Bivalent Ligands Related to Huperzine A: Experimental Evidence for Species-Dependent Protein-Ligand Complementarity
J.Am.Chem.Soc., 125, 2003
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2CMF
 | | Torpedo californica acetylcholinesterase complexed with alkylene- linked bis-tacrine dimer (5 carbon linker) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, N,N'-DI-1,2,3,4-TETRAHYDROACRIDIN-9-YLPENTANE-1,5-DIAMINE | | Authors: | Rydberg, E.H, Brumshtein, B, Greenblatt, H.M, Wong, D.M, Pang, Y.P, Silman, I, Sussman, J.L. | | Deposit date: | 2006-05-08 | | Release date: | 2006-09-04 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Complexes of alkylene-linked tacrine dimers with Torpedo californica acetylcholinesterase: Binding of Bis5-tacrine produces a dramatic rearrangement in the active-site gorge.
J. Med. Chem., 49, 2006
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1VZJ
 | | Structure of the tetramerization domain of acetylcholinesterase: four-fold interaction of a WWW motif with a left-handed polyproline helix | | Descriptor: | ACETYLCHOLINESTERASE, ACETYLCHOLINESTERASE COLLAGENIC TAIL PEPTIDE | | Authors: | Dvir, H, Harel, M, Bon, S, Liu, W.-Q, Vidal, M, Garbay, C, Sussman, J.L, Massoulie, J, Silman, I. | | Deposit date: | 2004-05-20 | | Release date: | 2005-01-10 | | Last modified: | 2019-10-16 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | The Synaptic Acetylcholinesterase Tetramer Assembles Around a Polyproline-II Helix
Embo J., 23, 2004
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2CKM
 | | Torpedo californica acetylcholinesterase complexed with alkylene- linked bis-tacrine dimer (7 carbon linker) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, N,N'-DI-1,2,3,4-TETRAHYDROACRIDIN-9-YLHEPTANE-1,7-DIAMINE | | Authors: | Brumshtein, B, Rydberg, E.H, Greenblatt, H.M, Wong, D.M, Shaya, D, Williams, L.D, Carlier, P.R, Pang, Y.P, Silman, I, Sussman, J.L. | | Deposit date: | 2006-04-20 | | Release date: | 2006-09-04 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Complexes of alkylene-linked tacrine dimers with Torpedo californica acetylcholinesterase: Binding of Bis5-tacrine produces a dramatic rearrangement in the active-site gorge.
J. Med. Chem., 49, 2006
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3SRG
 | | Serum paraoxonase-1 by directed evolution at pH 6.5 in complex with 2-hydroxyquinoline | | Descriptor: | BROMIDE ION, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Ben David, M, Elias, M, Silman, I, Sussman, J.L, Tawfik, D.S. | | Deposit date: | 2011-07-07 | | Release date: | 2012-03-21 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Catalytic versatility and backups in enzyme active sites: the case of serum paraoxonase 1.
J.Mol.Biol., 418, 2012
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1W76
 | | Orthorhombic form of Torpedo californica acetylcholinesterase (AChE) complexed with bis-acting galanthamine derivative | | Descriptor: | (-)-GALANTHAMINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE | | Authors: | Greenblatt, H.M, Guillou, C, Guenard, D, Badet, B, Thal, C, Silman, I, Sussman, J.L. | | Deposit date: | 2004-08-30 | | Release date: | 2004-11-25 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The complex of a bivalent derivative of galanthamine with torpedo acetylcholinesterase displays drastic deformation of the active-site gorge: implications for structure-based drug design.
J.Am.Chem.Soc., 126, 2004
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3TPJ
 | | APO structure of BACE1 | | Descriptor: | Beta-secretase 1, CHLORIDE ION, SULFATE ION, ... | | Authors: | Xu, Y.C, Li, M.J, Greenblatt, H, Chen, T.T, Silman, I, Sussman, J.L. | | Deposit date: | 2011-09-08 | | Release date: | 2011-11-23 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Flexibility of the flap in the active site of BACE1 as revealed by crystal structures and molecular dynamics simulations
Acta Crystallogr.,Sect.D, 68, 2012
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3TPL
 | | APO Structure of BACE1 | | Descriptor: | Beta-secretase 1, CHLORIDE ION, SULFATE ION | | Authors: | Xu, Y.C, Li, M.J, Greenblatt, H, Chen, T.T, Silman, I, Sussman, J.L. | | Deposit date: | 2011-09-08 | | Release date: | 2011-11-23 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Flexibility of the flap in the active site of BACE1 as revealed by crystal structures and molecular dynamics simulations
Acta Crystallogr.,Sect.D, 68, 2012
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3TPP
 | | Crystal structure of BACE1 complexed with an inhibitor | | Descriptor: | Beta-secretase 1, CHLORIDE ION, N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE, ... | | Authors: | Xu, Y.C, Li, M.J, Greenblatt, H, Chen, T.T, Silman, I, Sussman, J.L. | | Deposit date: | 2011-09-08 | | Release date: | 2011-11-23 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Flexibility of the flap in the active site of BACE1 as revealed by crystal structures and molecular dynamics simulations
Acta Crystallogr.,Sect.D, 68, 2012
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8P7I
 | | The impact of molecular variants, crystallization conditions and space group on structure-ligand complexes: A case study on Bacterial Phosphotriesterase Variants and complexes | | Descriptor: | (2~{S},6~{R})-2,6-dimethyl-1,3-dioxane-4,4-diol, FORMIC ACID, Parathion hydrolase, ... | | Authors: | Dym, O, Aggarwal, N, Ashani, Y, Albeck, S, Unger, T, Hamer Rogotner, S, Silman, I, Sussman, J.L. | | Deposit date: | 2023-05-30 | | Release date: | 2023-10-25 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The impact of molecular variants, crystallization conditions and the space group on ligand-protein complexes: a case study on bacterial phosphotriesterase.
Acta Crystallogr D Struct Biol, 79, 2023
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