1OCE
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![BU of 1oce by Molmil](/molmil-images/mine/1oce) | ACETYLCHOLINESTERASE (E.C. 3.1.1.7) COMPLEXED WITH MF268 | Descriptor: | ACETYLCHOLINESTERASE, CIS-2,6-DIMETHYLMORPHOLINOOCTYLCARBAMYLESEROLINE | Authors: | Bartolucci, C, Perola, E, Cellai, L, Brufani, M, Lamba, D. | Deposit date: | 1998-06-12 | Release date: | 1999-05-18 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | "Back door" opening implied by the crystal structure of a carbamoylated acetylcholinesterase. Biochemistry, 38, 1999
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1BYX
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![BU of 1byx by Molmil](/molmil-images/mine/1byx) | CHIMERIC HYBRID DUPLEX R(GCAGUGGC).R(GCCA)D(CTGC) COMPRISING THE TRNA-DNA JUNCTION FORMED DURING INITIATION OF HIV-1 REVERSE TRANSCRIPTION | Descriptor: | DNA/RNA (5'-R(*GP*CP*CP*A)-D(P*CP*TP*GP*C)-3'), RNA (5'-R(*GP*CP*AP*GP*UP*GP*GP*C)-3') | Authors: | Szyperski, T, Goette, M, Billeter, M, Perola, E, Cellai, L. | Deposit date: | 1998-10-20 | Release date: | 1999-10-20 | Last modified: | 2023-12-27 | Method: | SOLUTION NMR | Cite: | NMR structure of the chimeric hybrid duplex r(gcaguggc).r(gcca)d(CTGC) comprising the tRNA-DNA junction formed during initiation of HIV-1 reverse transcription. J.Biomol.NMR, 13, 1999
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1QTI
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![BU of 1qti by Molmil](/molmil-images/mine/1qti) | Acetylcholinesterase (E.C.3.1.1.7) | Descriptor: | (-)-GALANTHAMINE, ACETYLCHOLINESTERASE | Authors: | Bartolucci, C, Perola, E, Pilger, C, Fels, G, Lamba, D. | Deposit date: | 1999-06-28 | Release date: | 1999-12-29 | Last modified: | 2021-06-02 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Three-dimensional structure of a complex of galanthamine (Nivalin) with acetylcholinesterase from Torpedo californica: implications for the design of new anti-Alzheimer drugs Proteins, 42, 2001
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2BAG
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![BU of 2bag by Molmil](/molmil-images/mine/2bag) | 3D Structure of Torpedo californica acetylcholinesterase complexed with Ganstigmine | Descriptor: | 1S,3AS,8AS-TRIMETHYL-1-OXIDO-1,2,3,3A,8,8A-HEXAHYDROPYRROLO[2,3-B]INDOL-5-YL 2-ETHYLPHENYLCARBAMATE, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Lamba, D, Bartolucci, C, Siotto, M, Racchi, M, Villetti, G, Delcanale, M. | Deposit date: | 2005-10-14 | Release date: | 2006-08-29 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural Determinants of Torpedo californica Acetylcholinesterase Inhibition by the Novel and Orally Active Carbamate Based Anti-Alzheimer Drug Ganstigmine (CHF-2819) J.Med.Chem., 49, 2006
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4P8O
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![BU of 4p8o by Molmil](/molmil-images/mine/4p8o) | S. aureus gyrase bound to an aminobenzimidazole urea inhibitor | Descriptor: | 1-ethyl-3-[5-(5-fluoropyridin-3-yl)-7-(pyrimidin-2-yl)-1H-benzimidazol-2-yl]urea, DNA gyrase subunit B | Authors: | Jacobs, M.D. | Deposit date: | 2014-03-31 | Release date: | 2014-10-29 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Second-generation antibacterial benzimidazole ureas: discovery of a preclinical candidate with reduced metabolic liability. J.Med.Chem., 57, 2014
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4YD0
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![BU of 4yd0 by Molmil](/molmil-images/mine/4yd0) | Influenza polymerase basic protein 2 (PB2) bound to an azaindole-tetrazole inhibitor | Descriptor: | 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1R,2S,3S,4R)-3-(1H-tetrazol-5-yl)bicyclo[2.2.2]oct-2-yl]pyrimidin-4-amine, Polymerase basic protein 2 | Authors: | Jacobs, M.D. | Deposit date: | 2015-02-20 | Release date: | 2015-04-15 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | Isosteric replacements of the carboxylic acid of drug candidate VX-787: Effect of charge on antiviral potency and kinase activity of azaindole-based influenza PB2 inhibitors. Bioorg.Med.Chem.Lett., 25, 2015
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5F79
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![BU of 5f79 by Molmil](/molmil-images/mine/5f79) | Influenza PB2 bound to an azaindole inhibitor | Descriptor: | N-[(1R,3S)-3-({5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl}amino)cyclohexyl]pyrrolidine-1-carboxamide, Polymerase basic protein 2 | Authors: | Jacobs, M.D. | Deposit date: | 2015-12-07 | Release date: | 2016-12-07 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Novel 2-Substituted 7-Azaindole and 7-Azaindazole Analogues as Potential Antiviral Agents for the Treatment of Influenza. ACS Med Chem Lett, 8, 2017
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5BUH
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![BU of 5buh by Molmil](/molmil-images/mine/5buh) | Influenza PB2 bound to a hydroxymethyl azaindole inhibitor | Descriptor: | N-[(1R,3S)-3-({5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl}amino)cyclohexyl]pyrrolidine-1-carboxamide, Polymerase basic protein 2 | Authors: | Jacobs, M.D. | Deposit date: | 2015-06-03 | Release date: | 2016-06-08 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Novel 2-Substituted 7-Azaindole and 7-Azaindazole Analogues as Potential Antiviral Agents for the Treatment of Influenza. ACS Med Chem Lett, 8, 2017
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5JUN
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![BU of 5jun by Molmil](/molmil-images/mine/5jun) | PB2 bound to an azaindole inhibitor | Descriptor: | (3~{R})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoic acid, Polymerase basic protein 2 | Authors: | Jacobs, M.D. | Deposit date: | 2016-05-10 | Release date: | 2017-05-17 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Discovery of Novel, Orally Bioavailable beta-Amino Acid Azaindole Inhibitors of Influenza PB2. ACS Med Chem Lett, 8, 2017
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3B92
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2OI0
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![BU of 2oi0 by Molmil](/molmil-images/mine/2oi0) | Crystal structure analysis 0f the TNF-a Coverting Enzyme (TACE) in complexed with Aryl-sulfonamide | Descriptor: | (3S)-1-{[4-(BUT-2-YN-1-YLOXY)PHENYL]SULFONYL}PYRROLIDINE-3-THIOL, TNF- a Converting Enzyme (TACE), ZINC ION | Authors: | Wei, Y, Rao, G.B, Bandarage, U.K. | Deposit date: | 2007-01-10 | Release date: | 2007-11-27 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Novel thiol-based TACE inhibitors: rational design, synthesis, and SAR of thiol-containing aryl sulfonamides Bioorg.Med.Chem.Lett., 17, 2007
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5J47
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![BU of 5j47 by Molmil](/molmil-images/mine/5j47) | The X-ray structure of Inhibitor Bound to JCV Helicase | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-(2-phenoxyphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole, Large T antigen, ... | Authors: | Ter Haar, E. | Deposit date: | 2016-03-31 | Release date: | 2016-07-20 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Fragment-Based Discovery of Dual JC Virus and BK Virus Helicase Inhibitors. J.Med.Chem., 59, 2016
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5J40
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![BU of 5j40 by Molmil](/molmil-images/mine/5j40) | The X-ray structure of JCV Helicase | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Large T antigen, SULFATE ION, ... | Authors: | Ter Haar, E. | Deposit date: | 2016-03-31 | Release date: | 2016-07-20 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Fragment-Based Discovery of Dual JC Virus and BK Virus Helicase Inhibitors. J.Med.Chem., 59, 2016
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5J4V
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![BU of 5j4v by Molmil](/molmil-images/mine/5j4v) | The crystal structure of Inhibitor Bound to JCV Helicase | Descriptor: | 2-(2-phenoxypyridin-3-yl)[1,3]thiazolo[5,4-c]pyridine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Large T antigen, ... | Authors: | Ter Haar, E. | Deposit date: | 2016-04-01 | Release date: | 2016-07-20 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.94 Å) | Cite: | Fragment-Based Discovery of Dual JC Virus and BK Virus Helicase Inhibitors. J.Med.Chem., 59, 2016
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5J4Y
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![BU of 5j4y by Molmil](/molmil-images/mine/5j4y) | |
4P1U
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![BU of 4p1u by Molmil](/molmil-images/mine/4p1u) | |
8D73
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![BU of 8d73 by Molmil](/molmil-images/mine/8d73) | Crystal Structure of EGFR LRTM with compound 7 | Descriptor: | (3S,4R)-3-fluoro-1-(4-{[4-(methylamino)-1-(propan-2-yl)pyrido[3,4-d]pyridazin-7-yl]amino}pyrimidin-2-yl)piperidin-4-ol, Epidermal growth factor receptor, GLYCEROL | Authors: | Kim, J.L. | Deposit date: | 2022-06-07 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Discovery of BLU-945, a Reversible, Potent, and Wild-Type-Sparing Next-Generation EGFR Mutant Inhibitor for Treatment-Resistant Non-Small-Cell Lung Cancer. J.Med.Chem., 65, 2022
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8D76
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![BU of 8d76 by Molmil](/molmil-images/mine/8d76) | Crystal Structure of EGFR LRTM with compound 24 | Descriptor: | (3S,4R)-3-fluoro-1-(4-{[8-{3-[(methanesulfonyl)methyl]azetidin-1-yl}-5-(propan-2-yl)-2,7-naphthyridin-3-yl]amino}pyrimidin-2-yl)-3-methylpiperidin-4-ol, Epidermal growth factor receptor, GLYCEROL | Authors: | Kim, J.L. | Deposit date: | 2022-06-07 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of BLU-945, a Reversible, Potent, and Wild-Type-Sparing Next-Generation EGFR Mutant Inhibitor for Treatment-Resistant Non-Small-Cell Lung Cancer. J.Med.Chem., 65, 2022
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4NCM
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![BU of 4ncm by Molmil](/molmil-images/mine/4ncm) | Influenza polymerase basic protein 2 (PB2) bound to a small-molecule inhibitor | Descriptor: | N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N,N-dimethyl-L-alaninamide, Polymerase basic protein 2 | Authors: | Jacobs, M.D. | Deposit date: | 2013-10-24 | Release date: | 2014-07-30 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.82 Å) | Cite: | Discovery of a Novel, First-in-Class, Orally Bioavailable Azaindole Inhibitor (VX-787) of Influenza PB2. J.Med.Chem., 57, 2014
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4NCE
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![BU of 4nce by Molmil](/molmil-images/mine/4nce) | Influenza polymerase basic protein 2 (PB2) bound to 7-methyl-GTP | Descriptor: | 7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE, 9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid, Polymerase basic protein 2 | Authors: | Jacobs, M.D. | Deposit date: | 2013-10-24 | Release date: | 2014-07-30 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of a Novel, First-in-Class, Orally Bioavailable Azaindole Inhibitor (VX-787) of Influenza PB2. J.Med.Chem., 57, 2014
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3I6Z
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![BU of 3i6z by Molmil](/molmil-images/mine/3i6z) | 3D Structure of Torpedo californica acetylcholinesterase complexed with N-saccharinohexyl-galanthamine | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-{6-[(4aS,6R,8aS)-6-hydroxy-3-methoxy-5,6,9,10-tetrahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-11(12H)-yl]hexyl}-1 ,2-benzisothiazol-3(2H)-one 1,1-dioxide, ... | Authors: | Lamba, D, Bartolucci, C. | Deposit date: | 2009-07-07 | Release date: | 2010-01-12 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Probing Torpedo californica acetylcholinesterase catalytic gorge with two novel bis-functional galanthamine derivatives. J.Med.Chem., 53, 2010
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3I6M
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![BU of 3i6m by Molmil](/molmil-images/mine/3i6m) | 3D Structure of Torpedo californica acetylcholinesterase complexed with N-piperidinopropyl-galanthamine | Descriptor: | (4aS,6R,8aS)-3-methoxy-11-(3-piperidin-1-ylpropyl)-5,6,9,10,11,12-hexahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-6-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Lamba, D, Bartolucci, C. | Deposit date: | 2009-07-07 | Release date: | 2010-01-12 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Probing Torpedo californica acetylcholinesterase catalytic gorge with two novel bis-functional galanthamine derivatives. J.Med.Chem., 53, 2010
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5JUR
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![BU of 5jur by Molmil](/molmil-images/mine/5jur) | PB2 bound to an azaindole inhibitor | Descriptor: | (3~{R})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethyl-pentanoic acid, Polymerase basic protein 2 | Authors: | Jacobs, M.D. | Deposit date: | 2016-05-10 | Release date: | 2017-03-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.93 Å) | Cite: | Discovery of Novel, Orally Bioavailable beta-Amino Acid Azaindole Inhibitors of Influenza PB2. ACS Med Chem Lett, 8, 2017
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1H23
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![BU of 1h23 by Molmil](/molmil-images/mine/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
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![BU of 1h22 by Molmil](/molmil-images/mine/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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