1LXC
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![BU of 1lxc by Molmil](/molmil-images/mine/1lxc) | Crystal Structure of E. Coli Enoyl Reductase-NAD+ with a Bound Acrylamide Inhibitor | Descriptor: | 3-(6-AMINOPYRIDIN-3-YL)-N-METHYL-N-[(1-METHYL-1H-INDOL-2-YL)METHYL]ACRYLAMIDE, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Miller, W.H, Seefeld, M.A, Newlander, K.A, Uzinskas, I.N, Burgess, W.J, Heerding, D.A, Yuan, C.C.K, Head, M.S, Payne, D.J, Rittenhouse, S.F, Moore, T.D, Pearson, S.C, Dewolf, V, Berry, W.E, Keller, P.M, Polizzi, B.J, Qiu, X, Janson, C.A, Huffman, W.F. | Deposit date: | 2002-06-05 | Release date: | 2002-09-04 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of aminopyridine-based inhibitors of bacterial enoyl-ACP reductase (FabI). J.Med.Chem., 45, 2002
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1MFP
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![BU of 1mfp by Molmil](/molmil-images/mine/1mfp) | E. coli Enoyl Reductase in complex with NAD and SB611113 | Descriptor: | (E)-N-METHYL-N-(1-METHYL-1H-INDOL-3-YLMETHYL)-3-(7-OXO-5,6,7,8-TETRAHYDRO-[1,8]NAPHTHYRIDIN-3-YL)-ACRYLAMIDE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SULFATE ION, ... | Authors: | Seefeld, M.A, Miller, W.H, Newlander, K.A, Burgess, W.J, DeWolf Jr, W.E, Elkins, P.A, Head, M.S, Jakas, D.R, Janson, C.A, Keller, P.M, Manley, P.J, Moore, T.D, Payne, D.J, Pearson, S, Polizzi, B.J, Qiu, X, Rittenhouse, S.F, Uzinskas, I.N, Wallis, N.G, Huffman, W.F. | Deposit date: | 2002-08-13 | Release date: | 2003-05-06 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Indole Naphthyridinones as Inhibitors of Bacterial Enoyl-ACP Reductases FabI and FabK J.MED.CHEM., 46, 2003
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1MZS
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![BU of 1mzs by Molmil](/molmil-images/mine/1mzs) | CRYSTAL STRUCTURE OF BETA-KETOACYL-ACP SYNTHASE III WITH BOUND dichlorobenzyloxy-indole-carboxylic acid inhibitor | Descriptor: | 1-(5-CARBOXYPENTYL)-5-(2,6-DICHLOROBENZYLOXY)-1H-INDOLE-2-CARBOXYLIC ACID, 3-oxoacyl-[acyl-carrier-protein] synthase III, PHOSPHATE ION | Authors: | Daines, R.A, Pendrak, I, Sham, K, Van Aller, G.S, Konstantinidis, A.K, Lonsdale, J.T, Janson, C.A, Qui, X, Brandt, M, Silverman, C, Head, M.S. | Deposit date: | 2002-10-09 | Release date: | 2002-11-13 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | First X-ray cocrystal structure of a bacterial FabH condensing enzyme and a small molecule inhibitor achieved using rational design and homology modeling J.Med.Chem., 46, 2003
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2R5T
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![BU of 2r5t by Molmil](/molmil-images/mine/2r5t) | Crystal Structure of Inactive Serum and Glucocorticoid- Regulated Kinase 1 in Complex with AMP-PNP | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, SULFATE ION, ... | Authors: | Zhao, B, Lehr, R, Smallwood, A.M, Ho, T.F, Maley, K, Randall, T, Head, M.S, Koretke, K.K, Schnackenberg, C.G. | Deposit date: | 2007-09-04 | Release date: | 2008-09-09 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of the kinase domain of serum and glucocorticoid-regulated kinase 1 in complex with AMP PNP. Protein Sci., 16, 2007
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3ZNS
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![BU of 3zns by Molmil](/molmil-images/mine/3zns) | HDAC7 bound with TFMO inhibitor tmp942 | Descriptor: | HISTONE DEACETYLASE 7, N-{[1-methyl-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl}-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide, POTASSIUM ION, ... | Authors: | Lobera, M, Madauss, K.P, Pohlhaus, D.T, Trump, R.P, Nolan, M.A. | Deposit date: | 2013-02-15 | Release date: | 2013-03-27 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Selective Class Iia Histone Deacetylase Inhibition Via a Non-Chelating Zinc Binding Group Nat.Chem.Biol., 9, 2013
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3ZNR
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![BU of 3znr by Molmil](/molmil-images/mine/3znr) | HDAC7 bound with inhibitor TMP269 | Descriptor: | HISTONE DEACETYLASE 7, N-{[4-(4-phenyl-1,3-thiazol-2-yl)tetrahydro-2H-pyran-4-yl]methyl}-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide, POTASSIUM ION, ... | Authors: | Lobera, m, madauss, k, pohlhaus, d, trump, r, nolan, m. | Deposit date: | 2013-02-15 | Release date: | 2013-03-27 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Selective Class Iia Histone Deacetylase Inhibition Via a Non-Chelating Zinc Binding Group Nat.Chem.Biol., 9, 2013
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3PYY
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![BU of 3pyy by Molmil](/molmil-images/mine/3pyy) | Discovery and Characterization of a Cell-Permeable, Small-molecule c-Abl Kinase Activator that Binds to the Myristoyl Binding Site | Descriptor: | (5R)-5-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]imidazolidine-2,4-dione, 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, GLYCEROL, ... | Authors: | Yang, J, Campobasso, N, Biju, M.P, Fisher, K, Pan, X.Q, Cottom, J, Galbraith, S, Ho, T, Zhang, H, Hong, X, Ward, P, Hofmann, G, Siegfried, B. | Deposit date: | 2010-12-13 | Release date: | 2011-03-09 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery and Characterization of a Cell-Permeable, Small-Molecule c-Abl Kinase Activator that Binds to the Myristoyl Binding Site. Chem.Biol., 18, 2011
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3HDN
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![BU of 3hdn by Molmil](/molmil-images/mine/3hdn) | |
3HDM
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![BU of 3hdm by Molmil](/molmil-images/mine/3hdm) | |
7RMZ
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![BU of 7rmz by Molmil](/molmil-images/mine/7rmz) | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-63 | Descriptor: | 3C-like proteinase, 6-{4-[3-chloro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(1H,3H)-dione | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | Deposit date: | 2021-07-28 | Release date: | 2021-11-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease. J.Med.Chem., 64, 2021
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7RMT
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![BU of 7rmt by Molmil](/molmil-images/mine/7rmt) | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-70 | Descriptor: | 2-chloro-4-[4-(2,6-dioxo-1,2,5,6-tetrahydropyrimidine-4-carbonyl)piperazin-1-yl]benzaldehyde, 3C-like proteinase | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | Deposit date: | 2021-07-28 | Release date: | 2021-11-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease. J.Med.Chem., 64, 2021
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7RNH
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![BU of 7rnh by Molmil](/molmil-images/mine/7rnh) | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-45 | Descriptor: | 3C-like proteinase, 6-[4-(4-chlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | Deposit date: | 2021-07-29 | Release date: | 2021-11-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease. J.Med.Chem., 64, 2021
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7RLS
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![BU of 7rls by Molmil](/molmil-images/mine/7rls) | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-68 | Descriptor: | 3C-like proteinase, 6-[4-(3,4,5-trichlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | Deposit date: | 2021-07-26 | Release date: | 2021-11-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease. J.Med.Chem., 64, 2021
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7RNK
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![BU of 7rnk by Molmil](/molmil-images/mine/7rnk) | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-71 | Descriptor: | 3C-like proteinase, 6-{4-[3-chloro-4-(hydroxymethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(3H,5H)-dione | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | Deposit date: | 2021-07-29 | Release date: | 2021-11-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease. J.Med.Chem., 64, 2021
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7RM2
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![BU of 7rm2 by Molmil](/molmil-images/mine/7rm2) | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with Mcule-CSR-494190-S1 | Descriptor: | 3C-like proteinase, 6-[4-(3,5-dichloro-4-methylphenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | Deposit date: | 2021-07-26 | Release date: | 2021-11-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease. J.Med.Chem., 64, 2021
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7RME
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![BU of 7rme by Molmil](/molmil-images/mine/7rme) | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-52 | Descriptor: | 3C-like proteinase, 6-{4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(1H,3H)-dione | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | Deposit date: | 2021-07-27 | Release date: | 2021-11-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease. J.Med.Chem., 64, 2021
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7RMB
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![BU of 7rmb by Molmil](/molmil-images/mine/7rmb) | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-78 | Descriptor: | 3C-like proteinase, 6-[4-(4-bromo-3-chlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | Deposit date: | 2021-07-27 | Release date: | 2021-11-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease. J.Med.Chem., 64, 2021
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7RN4
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![BU of 7rn4 by Molmil](/molmil-images/mine/7rn4) | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-69 | Descriptor: | 3C-like proteinase, 6-[4-(3,4-dichlorophenyl)piperidine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | Deposit date: | 2021-07-29 | Release date: | 2021-11-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease. J.Med.Chem., 64, 2021
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1GFW
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![BU of 1gfw by Molmil](/molmil-images/mine/1gfw) | |
7LTJ
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![BU of 7ltj by Molmil](/molmil-images/mine/7ltj) | Room-temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with a non-covalent inhibitor Mcule-5948770040 | Descriptor: | 3C-like proteinase, 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]carbonyl-1~{H}-pyrimidine-2,4-dione | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | Deposit date: | 2021-02-19 | Release date: | 2021-03-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor. J.Chem.Inf.Model., 62, 2022
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8DL9
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8DLB
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![BU of 8dlb by Molmil](/molmil-images/mine/8dlb) | Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound Z2799209083 | Descriptor: | 1-[(5S)-5-(3,4-dimethoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one, 3C-like proteinase | Authors: | Kovalevsky, A.Y, Coates, L, Kneller, D.W. | Deposit date: | 2022-07-07 | Release date: | 2023-05-17 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2. J.Chem.Inf.Model., 63, 2023
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7MRR
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![BU of 7mrr by Molmil](/molmil-images/mine/7mrr) | Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor Leupeptin | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, LEUPEPTIN | Authors: | Andi, B, Kumaran, D, Soares, A.S, Kreitler, D.F, Shi, W, Jakoncic, J, Fuchs, M.R, Keereetaweep, J, Shanklin, J, McSweeney, S. | Deposit date: | 2021-05-08 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease. Sci Rep, 12, 2022
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8DMD
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7N8C
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![BU of 7n8c by Molmil](/molmil-images/mine/7n8c) | Joint X-ray/neutron structure of SARS-CoV-2 main protease (Mpro) in complex with Mcule5948770040 | Descriptor: | 3C-like proteinase, 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]carbonyl-1~{H}-pyrimidine-2,4-dione | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | Deposit date: | 2021-06-14 | Release date: | 2021-06-23 | Last modified: | 2023-10-25 | Method: | NEUTRON DIFFRACTION (2.2 Å), X-RAY DIFFRACTION | Cite: | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease. J.Med.Chem., 64, 2021
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