6ZD8
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![BU of 6zd8 by Molmil](/molmil-images/mine/6zd8) | Crystal structure of YTHDC1 T379V mutant | Descriptor: | SULFATE ION, YTHDC1 | Authors: | Bedi, R.K, Li, Y, Caflisch, A. | Deposit date: | 2020-06-14 | Release date: | 2021-01-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Atomistic and Thermodynamic Analysis of N6-Methyladenosine (m 6 A) Recognition by the Reader Domain of YTHDC1. J Chem Theory Comput, 17, 2021
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7B83
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![BU of 7b83 by Molmil](/molmil-images/mine/7b83) | Structure of SARS-CoV-2 Main Protease bound to pyrithione zinc | Descriptor: | 3C-like proteinase, 9-oxa-7-thia-1-azonia-8$l^{2}-zincabicyclo[4.3.0]nona-1,3,5-triene, CHLORIDE ION, ... | Authors: | Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | Deposit date: | 2020-12-12 | Release date: | 2021-01-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease. Science, 372, 2021
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6ZD9
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![BU of 6zd9 by Molmil](/molmil-images/mine/6zd9) | Crystal structure of YTHDC1 apo purified using GST tag | Descriptor: | DI(HYDROXYETHYL)ETHER, SULFATE ION, YTHDC1 | Authors: | Bedi, R.K, Caflisch, A. | Deposit date: | 2020-06-14 | Release date: | 2020-07-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Atomistic and Thermodynamic Analysis of N6-Methyladenosine (m 6 A) Recognition by the Reader Domain of YTHDC1. J Chem Theory Comput, 17, 2021
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7AQE
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![BU of 7aqe by Molmil](/molmil-images/mine/7aqe) | Structure of SARS-CoV-2 Main Protease bound to UNC-2327 | Descriptor: | 3C-like proteinase, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Guenther, S, Reinke, P, Meents, A. | Deposit date: | 2020-10-21 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease. Science, 372, 2021
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5JYY
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![BU of 5jyy by Molmil](/molmil-images/mine/5jyy) | Structure-based Tetravalent Zanamivir with Potent Inhibitory Activity against Drug-resistant Influenza Viruses | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-acetamido-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-7-O-[(2-methoxyethyl)carbamoyl]-D-glycero-D-galacto-non-2-enon ic acid, CALCIUM ION, ... | Authors: | Fu, L, Wu, Y, Bi, Y, Zhang, S, Lv, X, Qi, J, Li, Y, Lu, X, Yan, J, Gao, G.F, Li, X. | Deposit date: | 2016-05-15 | Release date: | 2016-06-29 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-Based Tetravalent Zanamivir with Potent Inhibitory Activity against Drug-Resistant Influenza Viruses J.Med.Chem., 59, 2016
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5WYH
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![BU of 5wyh by Molmil](/molmil-images/mine/5wyh) | Crystal structure of RidL(1-200) complexed with VPS29 | Descriptor: | GLYCEROL, Interaptin, Vacuolar protein sorting-associated protein 29 | Authors: | Yao, J, Sun, Q, Jia, D. | Deposit date: | 2017-01-13 | Release date: | 2018-01-24 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | Mechanism of inhibition of retromer transport by the bacterial effector RidL. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6Y7M
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![BU of 6y7m by Molmil](/molmil-images/mine/6y7m) | Crystal structure of the complex resulting from the reaction between the SARS-CoV main protease and tert-butyl (1-((S)-3-cyclohexyl-1-(((S)-4-(cyclopropylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclohexyl-1-[[(2~{S},3~{R})-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate | Authors: | Zhang, L, Lin, D, Hilgenfeld, R. | Deposit date: | 2020-03-01 | Release date: | 2020-03-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved alpha-ketoamide inhibitors. Science, 368, 2020
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6YNN
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![BU of 6ynn by Molmil](/molmil-images/mine/6ynn) | Crystal structure of YTHDC1 with compound DHU_DC1_135 | Descriptor: | 6-[[(2-chloranyl-6-fluoranyl-phenyl)methyl-methyl-amino]methyl]-1~{H}-pyrimidine-2,4-dione, SULFATE ION, YTHDC1 | Authors: | Bedi, R.K, Huang, D, Wiedmer, L, Caflisch, A. | Deposit date: | 2020-04-14 | Release date: | 2020-07-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Atomistic and Thermodynamic Analysis of N6-Methyladenosine (m 6 A) Recognition by the Reader Domain of YTHDC1. J Chem Theory Comput, 17, 2021
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8HTR
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![BU of 8htr by Molmil](/molmil-images/mine/8htr) | Crystal structure of Bcl2 in complex with S-9c | Descriptor: | 4-[4-[(2~{S})-2-(2-chlorophenyl)pyrrolidin-1-yl]phenyl]-~{N}-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide, Apoptosis regulator Bcl-2 | Authors: | Liu, J, Xu, M, Feng, Y, Liu, Y. | Deposit date: | 2022-12-21 | Release date: | 2024-05-15 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery of the Clinical Candidate Sonrotoclax (BGB-11417), a Highly Potent and Selective Inhibitor for Both WT and G101V Mutant Bcl-2. J.Med.Chem., 67, 2024
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8HTS
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![BU of 8hts by Molmil](/molmil-images/mine/8hts) | Crystal structure of Bcl2 in complex with S-10r | Descriptor: | 4-[2-[(2~{S})-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-~{N}-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide, Apoptosis regulator Bcl-2 | Authors: | Liu, J, Xu, M, Feng, Y, Liu, Y. | Deposit date: | 2022-12-21 | Release date: | 2024-05-15 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Discovery of the Clinical Candidate Sonrotoclax (BGB-11417), a Highly Potent and Selective Inhibitor for Both WT and G101V Mutant Bcl-2. J.Med.Chem., 67, 2024
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6P2J
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![BU of 6p2j by Molmil](/molmil-images/mine/6p2j) | Dimeric structure of ACAT1 | Descriptor: | S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (9Z)-octadec-9-enethioate (non-preferred name), Sterol O-acyltransferase 1 | Authors: | Yan, N, Qian, H.W. | Deposit date: | 2019-05-21 | Release date: | 2020-05-20 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Structural basis for catalysis and substrate specificity of human ACAT1. Nature, 581, 2020
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6P2P
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![BU of 6p2p by Molmil](/molmil-images/mine/6p2p) | Tetrameric structure of ACAT1 | Descriptor: | S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (9Z)-octadec-9-enethioate (non-preferred name), Sterol O-acyltransferase 1 | Authors: | Yan, N, Qian, H.W. | Deposit date: | 2019-05-21 | Release date: | 2020-05-20 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Structural basis for catalysis and substrate specificity of human ACAT1. Nature, 581, 2020
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5GJT
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![BU of 5gjt by Molmil](/molmil-images/mine/5gjt) | Crystal structure of H1 hemagglutinin from A/Washington/05/2011 in complex with a neutralizing antibody 3E1 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin, heavy chain of human neutralizing antibody 3E1, ... | Authors: | Wang, W, Zhang, T, Ding, J. | Deposit date: | 2016-07-01 | Release date: | 2016-12-07 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Human antibody 3E1 targets the HA stem region of H1N1 and H5N6 influenza A viruses Nat Commun, 7, 2016
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5GJS
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![BU of 5gjs by Molmil](/molmil-images/mine/5gjs) | Crystal structure of H1 hemagglutinin from A/California/04/2009 in complex with a neutralizing antibody 3E1 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin, ... | Authors: | Wang, W, Zhang, T, Ding, J. | Deposit date: | 2016-07-01 | Release date: | 2016-12-07 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Human antibody 3E1 targets the HA stem region of H1N1 and H5N6 influenza A viruses Nat Commun, 7, 2016
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7QUW
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![BU of 7quw by Molmil](/molmil-images/mine/7quw) | CVB3-3Cpro in complex with inhibitor MG-78 | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, Protease 3C | Authors: | Zhang, L, Hilgenfeld, R. | Deposit date: | 2022-01-19 | Release date: | 2022-03-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | From Repurposing to Redesign: Optimization of Boceprevir to Highly Potent Inhibitors of the SARS-CoV-2 Main Protease. Molecules, 27, 2022
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7QUB
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![BU of 7qub by Molmil](/molmil-images/mine/7qub) | EV-A71-3Cpro in complex with inhibitor MG78 | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, Protease 3C, SODIUM ION | Authors: | El Kilani, H, Hilgenfeld, R. | Deposit date: | 2022-01-17 | Release date: | 2022-04-27 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | From Repurposing to Redesign: Optimization of Boceprevir to Highly Potent Inhibitors of the SARS-CoV-2 Main Protease. Molecules, 27, 2022
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7QL8
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![BU of 7ql8 by Molmil](/molmil-images/mine/7ql8) | SARS-COV2 Main Protease in complex with inhibitor MG78 | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, CHLORIDE ION, ... | Authors: | El Kilani, H, Hilgenfeld, R. | Deposit date: | 2021-12-19 | Release date: | 2022-04-27 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.807 Å) | Cite: | From Repurposing to Redesign: Optimization of Boceprevir to Highly Potent Inhibitors of the SARS-CoV-2 Main Protease. Molecules, 27, 2022
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8XKF
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![BU of 8xkf by Molmil](/molmil-images/mine/8xkf) | Crystal structure of Helicobacter pylori IspDF with substrate CTP | Descriptor: | 1,2-ETHANEDIOL, Bifunctional enzyme IspD/IspF, CHLORIDE ION, ... | Authors: | Chen, X, Wu, D. | Deposit date: | 2023-12-23 | Release date: | 2024-04-10 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Two natural compounds as potential inhibitors against the Helicobacter pylori and Acinetobacter baumannii IspD enzymes. Int J Antimicrob Agents, 63, 2024
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8XKG
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![BU of 8xkg by Molmil](/molmil-images/mine/8xkg) | Crystal structure of Acinetobacter baumannii IspD | Descriptor: | 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, GLYCEROL | Authors: | Chen, X, Wu, D. | Deposit date: | 2023-12-23 | Release date: | 2024-04-10 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Two natural compounds as potential inhibitors against the Helicobacter pylori and Acinetobacter baumannii IspD enzymes. Int J Antimicrob Agents, 63, 2024
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8XHU
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![BU of 8xhu by Molmil](/molmil-images/mine/8xhu) | Crystal structure of Helicobacter pylori IspDF | Descriptor: | 1,2-ETHANEDIOL, Bifunctional enzyme IspD/IspF, CHLORIDE ION, ... | Authors: | Chen, X, Wu, D. | Deposit date: | 2023-12-18 | Release date: | 2024-04-10 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Two natural compounds as potential inhibitors against the Helicobacter pylori and Acinetobacter baumannii IspD enzymes. Int J Antimicrob Agents, 63, 2024
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5J5T
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![BU of 5j5t by Molmil](/molmil-images/mine/5j5t) | GLK co-crystal structure with aminopyrrolopyrimidine inhibitor | Descriptor: | 5-[2-(piperidin-4-yl)-1,3-thiazol-5-yl]-3-[(pyridin-4-yl)methoxy]pyridin-2-amine, Mitogen-activated protein kinase kinase kinase kinase 3 | Authors: | Silvian, L.F, Marcotte, D. | Deposit date: | 2016-04-03 | Release date: | 2016-10-26 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Germinal-center kinase-like kinase co-crystal structure reveals a swapped activation loop and C-terminal extension. Protein Sci., 26, 2017
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8CWR
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![BU of 8cwr by Molmil](/molmil-images/mine/8cwr) | |
8CWT
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![BU of 8cwt by Molmil](/molmil-images/mine/8cwt) | |
8CYF
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![BU of 8cyf by Molmil](/molmil-images/mine/8cyf) | WhiB3 bound to SigmaAr4-RNAP Beta flap tip chimera and DNA | Descriptor: | CACODYLATE ION, DNA (5'-D(*CP*AP*CP*CP*AP*CP*AP*AP*CP*CP*GP*AP*TP*TP*TP*T)-3'), DNA (5'-D(*GP*AP*AP*AP*AP*TP*CP*GP*GP*TP*TP*GP*TP*GP*GP*T)-3'), ... | Authors: | Wan, T, Zhang, L.M. | Deposit date: | 2022-05-23 | Release date: | 2023-05-17 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Structural basis of DNA binding by the WhiB-like transcription factor WhiB3 in Mycobacterium tuberculosis. J.Biol.Chem., 299, 2023
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3MTS
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![BU of 3mts by Molmil](/molmil-images/mine/3mts) | Chromo Domain of Human Histone-Lysine N-Methyltransferase SUV39H1 | Descriptor: | Histone-lysine N-methyltransferase SUV39H1 | Authors: | Lam, R, Li, Z, Wang, J, Crombet, L, Walker, J.R, Ouyang, H, Bountra, C, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Min, J, Structural Genomics Consortium (SGC) | Deposit date: | 2010-04-30 | Release date: | 2010-06-30 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal Structure of the Human SUV39H1 Chromodomain and Its Recognition of Histone H3K9me2/3. Plos One, 7, 2012
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