5S9O
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![BU of 5s9o by Molmil](/molmil-images/mine/5s9o) | CRYSTAL STRUCTURE OF THE HUMAN BRD2 BD1 BROMODOMAIN IN COMPLEX WITH 9-(cyclopropylmethyl)-7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9H-carbazole-1-carboxamide | 分子名称: | 1,2-ETHANEDIOL, 9-(cyclopropylmethyl)-7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9H-carbazole-1-carboxamide, Bromodomain-containing protein 2 | 著者 | Sheriff, S. | 登録日 | 2021-04-01 | 公開日 | 2021-09-29 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.49 Å) | 主引用文献 | Discovery and Preclinical Pharmacology of an Oral Bromodomain and Extra-Terminal (BET) Inhibitor Using Scaffold-Hopping and Structure-Guided Drug Design. J.Med.Chem., 64, 2021
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5S9P
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![BU of 5s9p by Molmil](/molmil-images/mine/5s9p) | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-4-carboxamide | 分子名称: | 1,2-ETHANEDIOL, 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-4-carboxamide, Bromodomain-containing protein 4 | 著者 | Sheriff, S. | 登録日 | 2021-04-01 | 公開日 | 2021-09-29 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Discovery and Preclinical Pharmacology of an Oral Bromodomain and Extra-Terminal (BET) Inhibitor Using Scaffold-Hopping and Structure-Guided Drug Design. J.Med.Chem., 64, 2021
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5S9Q
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![BU of 5s9q by Molmil](/molmil-images/mine/5s9q) | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-(oxan-4-yl)(phenyl)methyl]-9H-carbazole-4-carboxamide | 分子名称: | 1,2-ETHANEDIOL, 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-(oxan-4-yl)(phenyl)methyl]-9H-carbazole-4-carboxamide, Bromodomain-containing protein 4 | 著者 | Sheriff, S. | 登録日 | 2021-04-01 | 公開日 | 2021-09-29 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Discovery and Preclinical Pharmacology of an Oral Bromodomain and Extra-Terminal (BET) Inhibitor Using Scaffold-Hopping and Structure-Guided Drug Design. J.Med.Chem., 64, 2021
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8YJY
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7CC9
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![BU of 7cc9 by Molmil](/molmil-images/mine/7cc9) | Sulfur binding domain of SprMcrA complexed with phosphorothioated DNA | 分子名称: | ACETATE ION, DNA (5'-D(*GP*GP*CP*GP*GS*CP*CP*C)-3'), DNA (5'-D(*GP*GP*GP*CP*CP*GP*CP*C)-3'), ... | 著者 | Yu, H, Zhao, G, Gan, J, Liu, G, Wu, G, He, X. | 登録日 | 2020-06-16 | 公開日 | 2020-07-08 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.063 Å) | 主引用文献 | DNA backbone interactions impact the sequence specificity of DNA sulfur-binding domains: revelations from structural analyses. Nucleic Acids Res., 48, 2020
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7CCJ
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![BU of 7ccj by Molmil](/molmil-images/mine/7ccj) | Sulfur binding domain of SprMcrA complexed with phosphorothioated DNA | 分子名称: | DNA (5'-D(*GP*GP*AP*TP*CP*AP*TP*C)-3'), HNHc domain-containing protein | 著者 | Yu, H, Zhao, G, Gan, J, Liu, G, Wu, G, He, X. | 登録日 | 2020-06-17 | 公開日 | 2020-07-08 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (3.3 Å) | 主引用文献 | DNA backbone interactions impact the sequence specificity of DNA sulfur-binding domains: revelations from structural analyses. Nucleic Acids Res., 48, 2020
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5GZR
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![BU of 5gzr by Molmil](/molmil-images/mine/5gzr) | Zika virus E protein complexed with a neutralizing antibody Z23-Fab | 分子名称: | Z23 Fab heavy chain, Z23 Fab light chain, structural protein E, ... | 著者 | Gao, G.G, Shi, Y, Peng, R, Liu, S. | 登録日 | 2016-10-01 | 公開日 | 2016-11-30 | 最終更新日 | 2024-03-27 | 実験手法 | ELECTRON MICROSCOPY (9.4 Å) | 主引用文献 | Molecular determinants of human neutralizing antibodies isolated from a patient infected with Zika virus Sci Transl Med, 8, 2016
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6O8I
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![BU of 6o8i by Molmil](/molmil-images/mine/6o8i) | BTK In Complex With Inhibitor | 分子名称: | 4-[(3S)-3-{[(2E)-but-2-enoyl]amino}piperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide, Tyrosine-protein kinase BTK | 著者 | Pokross, M, Tebben, A.J, Watterson, S.H. | 登録日 | 2019-03-11 | 公開日 | 2019-04-03 | 最終更新日 | 2019-04-24 | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | 主引用文献 | Discovery of Branebrutinib (BMS-986195): A Strategy for Identifying a Highly Potent and Selective Covalent Inhibitor Providing Rapid in Vivo Inactivation of Bruton's Tyrosine Kinase (BTK). J. Med. Chem., 62, 2019
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8XAW
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![BU of 8xaw by Molmil](/molmil-images/mine/8xaw) | |
8XAY
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![BU of 8xay by Molmil](/molmil-images/mine/8xay) | |
8XAX
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8XAU
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![BU of 8xau by Molmil](/molmil-images/mine/8xau) | Cryo-EM structure of HerA | 分子名称: | ATP-binding protein | 著者 | Wang, Y, Deng, Z. | 登録日 | 2023-12-05 | 公開日 | 2024-06-05 | 最終更新日 | 2024-08-14 | 実験手法 | ELECTRON MICROSCOPY (3.14 Å) | 主引用文献 | Molecular and structural basis of an ATPase-nuclease dual-enzyme anti-phage defense complex. Cell Res., 34, 2024
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8XAV
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7CBQ
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![BU of 7cbq by Molmil](/molmil-images/mine/7cbq) | Crystal structure of PDE4D catalytic domain in complex with Apremilast | 分子名称: | 1,2-ETHANEDIOL, MAGNESIUM ION, N-{2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}acetamide, ... | 著者 | Zhang, X.L, Xu, Y.C. | 登録日 | 2020-06-13 | 公開日 | 2021-01-27 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | 主引用文献 | Design, synthesis, and biological evaluation of tetrahydroisoquinolines derivatives as novel, selective PDE4 inhibitors for antipsoriasis treatment. Eur.J.Med.Chem., 211, 2021
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7CBJ
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![BU of 7cbj by Molmil](/molmil-images/mine/7cbj) | Crystal structure of PDE4D catalytic domain in complex with compound 36 | 分子名称: | (1S)-1-[(7-chloranyl-1H-indol-3-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | 著者 | Zhang, X.L, Xu, Y.C. | 登録日 | 2020-06-12 | 公開日 | 2021-06-16 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Design, synthesis, and biological evaluation of tetrahydroisoquinolines derivatives as novel, selective PDE4 inhibitors for antipsoriasis treatment. Eur.J.Med.Chem., 211, 2021
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7BZB
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7BZC
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![BU of 7bzc by Molmil](/molmil-images/mine/7bzc) | Crystal structure of plant sesterterpene synthase AtTPS18 complexed with farnesyl thiolodiphosphate (FSPP) | 分子名称: | MAGNESIUM ION, S-[(2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10-TRIENYL] TRIHYDROGEN THIODIPHOSPHATE, Terpenoid synthase 18 | 著者 | Li, J.X, Wang, G.D, Zhang, P. | 登録日 | 2020-04-27 | 公開日 | 2020-09-23 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.303 Å) | 主引用文献 | Molecular Basis for Sesterterpene Diversity Produced by Plant Terpene Synthases. Plant Commun., 1, 2020
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8X43
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![BU of 8x43 by Molmil](/molmil-images/mine/8x43) | human KCNQ2-CaM-Ebio1-S1 complex in the presence of PIP2 | 分子名称: | Calmodulin-1, N-(4-azanyl-1,2-dihydroacenaphthylen-5-yl)-4-fluoranyl-benzamide, Potassium voltage-gated channel subfamily KQT member 2 | 著者 | Ma, D, Guo, J. | 登録日 | 2023-11-15 | 公開日 | 2024-01-17 | 最終更新日 | 2024-07-17 | 実験手法 | ELECTRON MICROSCOPY (3 Å) | 主引用文献 | A small-molecule activation mechanism that directly opens the KCNQ2 channel. Nat.Chem.Biol., 20, 2024
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8XGC
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![BU of 8xgc by Molmil](/molmil-images/mine/8xgc) | Structure of yeast replisome associated with FACT and histone hexamer, Composite map | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, Cell division control protein 45, Chromosome segregation in meiosis protein 3, ... | 著者 | Li, N, Gao, Y, Yu, D, Gao, N, Zhai, Y. | 登録日 | 2023-12-15 | 公開日 | 2024-02-14 | 最終更新日 | 2024-04-10 | 実験手法 | ELECTRON MICROSCOPY (3.7 Å) | 主引用文献 | Parental histone transfer caught at the replication fork. Nature, 627, 2024
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7CJM
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![BU of 7cjm by Molmil](/molmil-images/mine/7cjm) | SARS CoV-2 PLpro in complex with GRL0617 | 分子名称: | 5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide, Non-structural protein 3, ZINC ION | 著者 | Fu, Z, Huang, H. | 登録日 | 2020-07-11 | 公開日 | 2020-09-02 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | 主引用文献 | The complex structure of GRL0617 and SARS-CoV-2 PLpro reveals a hot spot for antiviral drug discovery. Nat Commun, 12, 2021
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8EME
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![BU of 8eme by Molmil](/molmil-images/mine/8eme) | EGFR(T790M/V948R) in complex with ZNL-0056 | 分子名称: | Epidermal growth factor receptor, N-{7-methyl-1-[(3S)-1-(prop-2-enoyl)azepan-3-yl]-1H-benzimidazol-2-yl}-5-(prop-2-enamido)thiophene-3-carboxamide | 著者 | Beyett, T.S, Eck, M.J. | 登録日 | 2022-09-27 | 公開日 | 2023-10-18 | 最終更新日 | 2024-07-10 | 実験手法 | X-RAY DIFFRACTION (3.32 Å) | 主引用文献 | Molecular Bidents with Two Electrophilic Warheads as a New Pharmacological Modality. Acs Cent.Sci., 10, 2024
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5JWC
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![BU of 5jwc by Molmil](/molmil-images/mine/5jwc) | Structure of NDH2 from plasmodium falciparum in complex with RYL-552 | 分子名称: | 5-fluoro-3-methyl-2-{4-[4-(trifluoromethoxy)benzyl]phenyl}quinolin-4(1H)-one, FLAVIN-ADENINE DINUCLEOTIDE, FRAGMENT OF TRITON X-100, ... | 著者 | Yu, Y. | 登録日 | 2016-05-12 | 公開日 | 2017-03-22 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.051 Å) | 主引用文献 | Target Elucidation by Cocrystal Structures of NADH-Ubiquinone Oxidoreductase of Plasmodium falciparum (PfNDH2) with Small Molecule To Eliminate Drug-Resistant Malaria J. Med. Chem., 60, 2017
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4NWK
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![BU of 4nwk by Molmil](/molmil-images/mine/4nwk) | Crystal structure of hepatis c virus protease (ns3) complexed with bms-605339 aka n-(tert-butoxycarbonyl)-3-me thyl-l-valyl-(4r)-n-((1r,2s)-1-((cyclopropylsulfonyl)carba moyl)-2-vinylcyclopropyl)-4-((6-methoxy-1-isoquinolinyl)ox y)-l-prolinamide | 分子名称: | GLYCEROL, HCV NS3 1a Protease, N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-4-[(6-methoxyisoquinolin-1-yl)oxy]-L-prolinamide, ... | 著者 | Muckelbauer, J.K, Klei, H.E. | 登録日 | 2013-12-06 | 公開日 | 2014-03-26 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | 主引用文献 | Discovery and Early Clinical Evaluation of BMS-605339, a Potent and Orally Efficacious Tripeptidic Acylsulfonamide NS3 Protease Inhibitor for the Treatment of Hepatitis C Virus Infection. J.Med.Chem., 57, 2014
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7MF1
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![BU of 7mf1 by Molmil](/molmil-images/mine/7mf1) | Crystal structure of SARS-CoV-2 receptor binding domain in complex with neutralizing antibody 47D1 | 分子名称: | 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, 47D1 Fab heavy chain, ... | 著者 | Yuan, M, Zhu, X, Wilson, I.A. | 登録日 | 2021-04-08 | 公開日 | 2021-05-12 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.092 Å) | 主引用文献 | Diverse immunoglobulin gene usage and convergent epitope targeting in neutralizing antibody responses to SARS-CoV-2. Cell Rep, 35, 2021
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4NWL
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![BU of 4nwl by Molmil](/molmil-images/mine/4nwl) | Crystal structure of hepatis c virus protease (ns3) complexed with bms-650032 aka n-(tert-butoxycarbonyl)-3-me thyl-l-valyl-(4r)-4-((7-chloro-4-methoxy-1-isoquinolinyl)o xy)-n-((1r,2s)-1-((cyclopropylsulfonyl)carbamoyl)-2-vinylc yclopropyl)-l-prolinamide | 分子名称: | HCV NS3 1a Protease, N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-L-prolinamide, ZINC ION | 著者 | Muckelbauer, J.K, Klei, H.E. | 登録日 | 2013-12-06 | 公開日 | 2014-03-26 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Discovery and Early Clinical Evaluation of BMS-605339, a Potent and Orally Efficacious Tripeptidic Acylsulfonamide NS3 Protease Inhibitor for the Treatment of Hepatitis C Virus Infection. J.Med.Chem., 57, 2014
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