5MOH
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![BU of 5moh by Molmil](/molmil-images/mine/5moh) | Crystal structure of CK2alpha with ZT0583 bound. | Descriptor: | 2-(3-methoxy-4-oxidanyl-phenyl)ethanoic acid, ACETATE ION, Casein kinase II subunit alpha | Authors: | Brear, P, De Fusco, C, Georgiou, K, Iegre, J, Sore, H, Hyvonen, M, Spring, D. | Deposit date: | 2016-12-14 | Release date: | 2017-05-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066. Bioorg. Med. Chem., 25, 2017
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5MP8
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![BU of 5mp8 by Molmil](/molmil-images/mine/5mp8) | Crystal Structure of CK2alpha with ZT0432 bound | Descriptor: | (3-chloranyl-4-phenyl-phenyl)methyl-methyl-azanium, ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, ... | Authors: | Brear, P, De Fusco, C, Georgiou, K, Iegre, J, Sore, H, Hyvonen, M, Spring, D. | Deposit date: | 2016-12-16 | Release date: | 2017-05-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066. Bioorg. Med. Chem., 25, 2017
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6IBS
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![BU of 6ibs by Molmil](/molmil-images/mine/6ibs) | Crystal structure of NDM-1 beta-lactamase in complex with boronic inhibitor cpd 6 | Descriptor: | CALCIUM ION, Metallo-beta-lactamase type 2, ZINC ION, ... | Authors: | Maso, L, Quotadamo, A, Bellio, P, Montanari, M, Venturelli, A, Celenza, G, Costi, M.P, Tondi, D, Cendron, L. | Deposit date: | 2018-11-30 | Release date: | 2019-04-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | X-ray Crystallography Deciphers the Activity of Broad-Spectrum Boronic Acid beta-Lactamase Inhibitors. Acs Med.Chem.Lett., 10, 2019
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5MOT
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![BU of 5mot by Molmil](/molmil-images/mine/5mot) | Crystal structure of CK2alpha with ZT0627 bound | Descriptor: | 4-HYDROXYBENZAMIDE, ACETATE ION, Casein kinase II subunit alpha | Authors: | Brear, P, De Fusco, C, Georgiou, K, Iegre, J, Sore, H, Hyvonen, M, Spring, D. | Deposit date: | 2016-12-14 | Release date: | 2017-05-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066. Bioorg. Med. Chem., 25, 2017
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6IBV
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![BU of 6ibv by Molmil](/molmil-images/mine/6ibv) | Crystal structure of NDM-1 beta-lactamase in complex with broad spectrum boronic inhibitor cpd 1 | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | Authors: | Maso, L, Quotadamo, A, Bellio, P, Montanari, M, Celenza, G, Venturelli, A, Costi, M.P, Tondi, D, Cendron, L. | Deposit date: | 2018-11-30 | Release date: | 2019-05-15 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | X-ray Crystallography Deciphers the Activity of Broad-Spectrum Boronic Acid beta-Lactamase Inhibitors. Acs Med.Chem.Lett., 10, 2019
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5W5Q
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![BU of 5w5q by Molmil](/molmil-images/mine/5w5q) | MAP4K4 in complex with inhibitor compound 12 (N3-methyl-10-(3-methyl-3-(5-methyloxazol-2-yl)but-1-yn-1-yl)-6,7-dihydro-5H-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2,3-dicarboxamide) | Descriptor: | (5s,7s)-N~3~-methyl-10-[3-methyl-3-(5-methyl-1,3-oxazol-2-yl)but-1-yn-1-yl]-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide, Mitogen-activated protein kinase kinase kinase kinase 4 | Authors: | Harris, S.F, Wu, P. | Deposit date: | 2017-06-15 | Release date: | 2018-06-20 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Structure Based Design of Potent Selective Inhibitors of Protein Kinase D1 (PKD1). Acs Med.Chem.Lett., 10, 2019
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5OVR
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![BU of 5ovr by Molmil](/molmil-images/mine/5ovr) | X-Ray Characterization of Striatal-Enriched Protein Tyrosine Phosphatase Inhibitors | Descriptor: | Tyrosine-protein phosphatase non-receptor type 5, [(~{S})-[4-[3-[(~{R})-(3,4-dichlorophenyl)-oxidanyl-methyl]phenyl]phenyl]-oxidanyl-methyl]phosphonic acid | Authors: | Kack, H, Wissler, L. | Deposit date: | 2017-08-29 | Release date: | 2017-11-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | X-ray Characterization and Structure-Based Optimization of Striatal-Enriched Protein Tyrosine Phosphatase Inhibitors. J. Med. Chem., 60, 2017
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6DMK
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![BU of 6dmk by Molmil](/molmil-images/mine/6dmk) | A multiconformer ligand model of an isoxazolyl-benzimidazole ligand bound to the bromodomain of human CREBBP | Descriptor: | 1,2-ETHANEDIOL, 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazole, CREB-binding protein, ... | Authors: | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | Deposit date: | 2018-06-05 | Release date: | 2018-12-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps. J. Med. Chem., 61, 2018
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4TYT
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![BU of 4tyt by Molmil](/molmil-images/mine/4tyt) | Crystal Structure of BcII metallo-beta-lactamase in complex with ML302F | Descriptor: | (2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid, Beta-lactamase 2, GLYCEROL, ... | Authors: | Brem, J, van Berkel, S.S, McDonough, M.A, Schofield, C.J. | Deposit date: | 2014-07-09 | Release date: | 2014-11-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.799 Å) | Cite: | Rhodanine hydrolysis leads to potent thioenolate mediated metallo-beta-lactamase inhibition. Nat.Chem., 6, 2014
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8SKN
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![BU of 8skn by Molmil](/molmil-images/mine/8skn) | Crystal structure of compound 3-bound human Dynamin-1-like protein GTPase-BSE fusion | Descriptor: | 1,2-ETHANEDIOL, Dynamin-1-like protein GTPase-BSE fusion, N-[4-(azetidin-1-yl)-2-(4-methylphenyl)quinolin-6-yl]-2-methylpropanamide | Authors: | Ma, B. | Deposit date: | 2023-04-20 | Release date: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Discovery of Potent Allosteric DRP1 Inhibitors by Disrupting Protein-Protein Interaction with MiD49. Acs Med.Chem.Lett., 14, 2023
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6U0D
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![BU of 6u0d by Molmil](/molmil-images/mine/6u0d) | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor ZL0590 | Descriptor: | Bromodomain-containing protein 4, DIMETHYL SULFOXIDE, N-[4-({(2S)-2-[(morpholin-4-yl)methyl]pyrrolidin-1-yl}sulfonyl)phenyl]-N'-[4-(trifluoromethyl)phenyl]urea | Authors: | Leonard, P.G, Joseph, S. | Deposit date: | 2019-08-14 | Release date: | 2020-08-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Discovery, X-ray Crystallography, and Anti-inflammatory Activity of Bromodomain-containing Protein 4 (BRD4) BD1 Inhibitors Targeting a Distinct New Binding Site J. Med. Chem., 2022
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8EZV
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![BU of 8ezv by Molmil](/molmil-images/mine/8ezv) | SARS-CoV-2 Main Protease (Mpro) in Complex with ML2006a | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Westberg, M, Fernandez, D, Lin, M.Z. | Deposit date: | 2022-11-01 | Release date: | 2023-10-11 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations. Sci Transl Med, 16, 2024
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8EZZ
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![BU of 8ezz by Molmil](/molmil-images/mine/8ezz) | SARS-CoV-2 Main Protease (Mpro) in Complex with ML2006a2 | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-(3,3-difluoroazetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, CHLORIDE ION | Authors: | Westberg, M, Fernandez, D, Lin, M.Z. | Deposit date: | 2022-11-01 | Release date: | 2023-10-11 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations. Sci Transl Med, 16, 2024
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8F2D
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![BU of 8f2d by Molmil](/molmil-images/mine/8f2d) | SARS-CoV-2 Main Protease (Mpro) in Complex with ML4006a | Descriptor: | (1R,2S,5S)-N-[(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-(2-oxopiperidin-1-yl)butan-2-yl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, CHLORIDE ION | Authors: | Westberg, M, Fernandez, D, Lin, M.Z. | Deposit date: | 2022-11-07 | Release date: | 2023-10-11 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations. Sci Transl Med, 16, 2024
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6YDX
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![BU of 6ydx by Molmil](/molmil-images/mine/6ydx) | Insulin-regulated aminopeptidase complexed with a macrocyclic peptidic inhibitor | Descriptor: | 1,2-ETHANEDIOL, 2-[2-[[[(4~{R},8~{S},11~{S})-11-azanyl-8-[(4-hydroxyphenyl)methyl]-6,10-bis(oxidanylidene)-1,2-dithia-5,9-diazacyclotridec-4-yl]carbonylamino]methyl]phenyl]ethanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Mpakali, A, Saridakis, E, Giastas, P, Stratikos, E. | Deposit date: | 2020-03-21 | Release date: | 2020-07-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structural Basis of Inhibition of Insulin-Regulated Aminopeptidase by a Macrocyclic Peptidic Inhibitor. Acs Med.Chem.Lett., 11, 2020
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8F02
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![BU of 8f02 by Molmil](/molmil-images/mine/8f02) | SARS-CoV-2 Main Protease (Mpro) in Complex with ML2006a4 | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-(3,3-dimethylazetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Westberg, M, Fernandez, D, Lin, M.Z. | Deposit date: | 2022-11-01 | Release date: | 2023-10-11 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations. Sci Transl Med, 16, 2024
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8F2C
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![BU of 8f2c by Molmil](/molmil-images/mine/8f2c) | SARS-CoV-2 Main Protease (Mpro) in Complex with ML3006a | Descriptor: | (1R,2S,5S)-N-[(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-1-yl)butan-2-yl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, CHLORIDE ION | Authors: | Westberg, M, Fernandez, D, Lin, M.Z. | Deposit date: | 2022-11-07 | Release date: | 2023-10-11 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations. Sci Transl Med, 16, 2024
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6P6G
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![BU of 6p6g by Molmil](/molmil-images/mine/6p6g) | Co-crystal Structure of human SMYD3 with Isoxazole Amides Inhibitors | Descriptor: | 5-cyclopropyl-N-{1-[({trans-4-[(4,4,4-trifluorobutyl)amino]cyclohexyl}methyl)sulfonyl]piperidin-4-yl}-1,2-oxazole-3-carboxamide, GLYCEROL, Histone-lysine N-methyltransferase SMYD3, ... | Authors: | Elkins, P.A, Wang, L. | Deposit date: | 2019-06-03 | Release date: | 2020-01-15 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Discovery of Isoxazole Amides as Potent and Selective SMYD3 Inhibitors. Acs Med.Chem.Lett., 11, 2020
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6P6K
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![BU of 6p6k by Molmil](/molmil-images/mine/6p6k) | |
6UVJ
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![BU of 6uvj by Molmil](/molmil-images/mine/6uvj) | |
6F29
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![BU of 6f29 by Molmil](/molmil-images/mine/6f29) | Crystal structure of the kainate receptor GluK3 ligand binding domain in complex with (S)-1-[2-Amino-2-carboxyethyl]-5,7-dihydrothieno[3,4-d]pyrimidin-2,4(1H,3H)-dione at resolution 2.6A | Descriptor: | (2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)-5,7-dihydrothieno[3,4-d]pyrimidin-1-yl]propanoic acid, CHLORIDE ION, Glutamate receptor ionotropic, ... | Authors: | Venskutonyte, R, Frydenvang, K, Kastrup, J.S. | Deposit date: | 2017-11-23 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | ( S)-2-Amino-3-(5-methyl-3-hydroxyisoxazol-4-yl)propanoic Acid (AMPA) and Kainate Receptor Ligands: Further Exploration of Bioisosteric Replacements and Structural and Biological Investigation. J. Med. Chem., 61, 2018
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6UWX
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![BU of 6uwx by Molmil](/molmil-images/mine/6uwx) | |
6V52
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![BU of 6v52 by Molmil](/molmil-images/mine/6v52) | IDO1 IN COMPLEX WITH COMPOUND 1 | Descriptor: | 3-chloro-N-{4-[1-(propylcarbamoyl)cyclobutyl]phenyl}benzamide, Indoleamine 2,3-dioxygenase 1 | Authors: | Lesburg, C.A, Koenig, K.V, Augustin, M.A. | Deposit date: | 2019-12-03 | Release date: | 2020-04-08 | Last modified: | 2020-04-29 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Strategic Incorporation of Polarity in Heme-Displacing Inhibitors of Indoleamine-2,3-dioxygenase-1 (IDO1). Acs Med.Chem.Lett., 11, 2020
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8T21
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![BU of 8t21 by Molmil](/molmil-images/mine/8t21) | Cryo-EM structure of mink variant Y453F trimeric spike protein | Descriptor: | Spike glycoprotein | Authors: | Ahn, H.M, Calderon, B, Fan, X, Gao, Y, Horgan, N, Zhou, B, Liang, B. | Deposit date: | 2023-06-05 | Release date: | 2023-10-25 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Structural basis of the American mink ACE2 binding by Y453F trimeric spike glycoproteins of SARS-CoV-2. J Med Virol, 95, 2023
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6FG1
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![BU of 6fg1 by Molmil](/molmil-images/mine/6fg1) | |