3ZXC
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3V1R
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![BU of 3v1r by Molmil](/molmil-images/mine/3v1r) | Crystal structures of the reverse transcriptase-associated ribonuclease H domain of XMRV with inhibitor beta-thujaplicinol | 分子名称: | (4R)-2-METHYLPENTANE-2,4-DIOL, 2,7-dihydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-one, MANGANESE (II) ION, ... | 著者 | Zhou, D, Wlodawer, A. | 登録日 | 2011-12-09 | 公開日 | 2012-03-14 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Crystal structures of the reverse transcriptase-associated ribonuclease H domain of xenotropic murine leukemia-virus related virus. J.Struct.Biol., 177, 2012
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3V1Q
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2QUZ
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4LUG
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5UG8
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![BU of 5ug8 by Molmil](/molmil-images/mine/5ug8) | Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide | 分子名称: | Epidermal growth factor receptor, GLYCEROL, N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide, ... | 著者 | Gajiwala, K.S, Ferre, R.A. | 登録日 | 2017-01-07 | 公開日 | 2017-03-22 | 最終更新日 | 2017-04-26 | 実験手法 | X-RAY DIFFRACTION (1.46 Å) | 主引用文献 | Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR. J. Med. Chem., 60, 2017
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2I68
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![BU of 2i68 by Molmil](/molmil-images/mine/2i68) | Cryo-EM based theoretical model structure of transmembrane domain of the multidrug-resistance antiporter from E. coli EmrE | 分子名称: | Protein emrE | 著者 | Fleishman, S.J, Harrington, S.E, Enosh, A, Halperin, D, Tate, C.G, Ben-Tal, N. | 登録日 | 2006-08-28 | 公開日 | 2006-10-03 | 最終更新日 | 2024-03-13 | 実験手法 | ELECTRON CRYSTALLOGRAPHY (7.5 Å) | 主引用文献 | Quasi-symmetry in the Cryo-EM Structure of EmrE Provides the Key to Modeling its Transmembrane Domain J.Mol.Biol., 364, 2006
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5UG9
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![BU of 5ug9 by Molmil](/molmil-images/mine/5ug9) | Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide | 分子名称: | 1,2-ETHANEDIOL, Epidermal growth factor receptor, GLYCEROL, ... | 著者 | Gajiwala, K.S, Ferre, R.A. | 登録日 | 2017-01-07 | 公開日 | 2017-03-22 | 最終更新日 | 2018-10-10 | 実験手法 | X-RAY DIFFRACTION (1.33 Å) | 主引用文献 | Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR. J. Med. Chem., 60, 2017
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5UGC
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![BU of 5ugc by Molmil](/molmil-images/mine/5ugc) | Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-methyl-9H-purin-2-yl}pyrrolidin-3-yl]propanamide | 分子名称: | 1,2-ETHANEDIOL, Epidermal growth factor receptor, GLYCEROL, ... | 著者 | Gajiwala, K.S, Ferre, R.A. | 登録日 | 2017-01-08 | 公開日 | 2017-03-22 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | 主引用文献 | Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR. J. Med. Chem., 60, 2017
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5UGA
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![BU of 5uga by Molmil](/molmil-images/mine/5uga) | Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium | 分子名称: | 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium, Epidermal growth factor receptor, GLYCEROL, ... | 著者 | Gajiwala, K.S, Ferre, R.A. | 登録日 | 2017-01-07 | 公開日 | 2017-03-22 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | 主引用文献 | Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR. J. Med. Chem., 60, 2017
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5UGB
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2KQT
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![BU of 2kqt by Molmil](/molmil-images/mine/2kqt) | Solid-state NMR structure of the M2 transmembrane peptide of the influenza A virus in DMPC lipid bilayers bound to deuterated amantadine | 分子名称: | (3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-amine, M2 protein | 著者 | Cady, S.D, Schmidt-Rohr, K, Wang, J, Soto, C.S, DeGrado, W.F, Hong, M. | 登録日 | 2009-11-18 | 公開日 | 2010-02-09 | 最終更新日 | 2024-05-08 | 実験手法 | SOLID-STATE NMR | 主引用文献 | Structure of the amantadine binding site of influenza M2 proton channels in lipid bilayers Nature, 463, 2010
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2W3T
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![BU of 2w3t by Molmil](/molmil-images/mine/2w3t) | Chloro complex of the Ni-Form of E.coli deformylase | 分子名称: | CHLORIDE ION, ETHANOL, NICKEL (II) ION, ... | 著者 | Ngo, Y.H.T, Palm, G.J, Hinrichs, W. | 登録日 | 2008-11-14 | 公開日 | 2009-12-15 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | 主引用文献 | Structure of the Ni(II) Complex of Escherichia Coli Peptide Deformylase and Suggestions on Deformylase Activities Depending on Different Metal(II) Centres. J.Biol.Inorg.Chem., 15, 2010
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2W3U
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7KXF
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7JH2
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![BU of 7jh2 by Molmil](/molmil-images/mine/7jh2) | CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C IN COMPLEX WITH A POTENT, SELECTIVE AND ORALLY BIOAVAILABLE ROR-GAMMA-T INVERSE AGONIST | 分子名称: | 2-({[2-(4-{(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-[(4-fluorophenyl)sulfonyl]pyrrolidin-3-yl}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy}methyl)-3-fluorobenzonitrile, Nuclear receptor ROR-gamma, SULFATE ION | 著者 | Sack, J.S. | 登録日 | 2020-07-20 | 公開日 | 2020-08-12 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.367 Å) | 主引用文献 | Discovery of 2,6-difluorobenzyl ether series of phenyl ((R)-3-phenylpyrrolidin-3-yl)sulfones as surprisingly potent, selective and orally bioavailable ROR gamma t inverse agonists. Bioorg.Med.Chem.Lett., 30, 2020
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7KXE
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7KXD
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5UIR
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![BU of 5uir by Molmil](/molmil-images/mine/5uir) | Crystal structure of IRAK4 in complex with compound 11 | 分子名称: | 5-(4-cyanophenyl)-3-[(propan-2-yl)oxy]naphthalene-2-carboxamide, Interleukin-1 receptor-associated kinase 4 | 著者 | Han, S, Chang, J.S. | 登録日 | 2017-01-14 | 公開日 | 2017-05-24 | 最終更新日 | 2017-07-26 | 実験手法 | X-RAY DIFFRACTION (2.64 Å) | 主引用文献 | Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design. J. Med. Chem., 60, 2017
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5UIT
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![BU of 5uit by Molmil](/molmil-images/mine/5uit) | Crystal structure of IRAK4 in complex with compound 14 | 分子名称: | 1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}-7-[(propan-2-yl)oxy]isoquinoline-6-carboxamide, Interleukin-1 receptor-associated kinase 4 | 著者 | Han, S, Chang, J.S. | 登録日 | 2017-01-14 | 公開日 | 2017-05-24 | 最終更新日 | 2017-07-26 | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | 主引用文献 | Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design. J. Med. Chem., 60, 2017
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5UIU
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![BU of 5uiu by Molmil](/molmil-images/mine/5uiu) | Crystal structure of IRAK4 in complex with compound 30 | 分子名称: | 1-{[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide, Interleukin-1 receptor-associated kinase 4 | 著者 | Han, S, Chang, J.S. | 登録日 | 2017-01-14 | 公開日 | 2017-05-24 | 最終更新日 | 2017-07-26 | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | 主引用文献 | Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design. J. Med. Chem., 60, 2017
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5UIS
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![BU of 5uis by Molmil](/molmil-images/mine/5uis) | Crystal structure of IRAK4 in complex with compound 12 | 分子名称: | 4-{[(3R)-piperidin-3-yl]oxy}-6-[(propan-2-yl)oxy]quinoline-7-carboxamide, Interleukin-1 receptor-associated kinase 4 | 著者 | Han, S, Chang, J.S. | 登録日 | 2017-01-14 | 公開日 | 2017-05-24 | 最終更新日 | 2017-07-26 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design. J. Med. Chem., 60, 2017
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5UIQ
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![BU of 5uiq by Molmil](/molmil-images/mine/5uiq) | Crystal structure of IRAK4 in complex with compound 9 | 分子名称: | 2-[(propan-2-yl)oxy]benzamide, Interleukin-1 receptor-associated kinase 4 | 著者 | Han, S, Chang, J.S. | 登録日 | 2017-01-14 | 公開日 | 2017-05-24 | 最終更新日 | 2017-07-26 | 実験手法 | X-RAY DIFFRACTION (2.64 Å) | 主引用文献 | Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design. J. Med. Chem., 60, 2017
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5UOV
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![BU of 5uov by Molmil](/molmil-images/mine/5uov) | HIV-1 wild Type protease with GRL-1118A , an isophthalamide-derived P2-P3 ligand with the sulfonamide isostere as the P2' group | 分子名称: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | 登録日 | 2017-02-01 | 公開日 | 2017-05-10 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.33 Å) | 主引用文献 | Design of novel HIV-1 protease inhibitors incorporating isophthalamide-derived P2-P3 ligands: Synthesis, biological evaluation and X-ray structural studies of inhibitor-HIV-1 protease complex. Bioorg. Med. Chem., 25, 2017
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5UPZ
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![BU of 5upz by Molmil](/molmil-images/mine/5upz) | HIV-1 wild Type protease with GRL-0518A , an isophthalamide-derived P2-P3 ligand with the para-hydoxymethyl sulfonamide isostere as the P2' group | 分子名称: | CHLORIDE ION, GLYCEROL, N~3~-{(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}-N~1~-methyl-N~1~-[(4-methyl-1,3-oxazol-2-yl)methyl]benzene-1,3-dicarboxamide, ... | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | 登録日 | 2017-02-05 | 公開日 | 2017-05-10 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.27 Å) | 主引用文献 | Design of novel HIV-1 protease inhibitors incorporating isophthalamide-derived P2-P3 ligands: Synthesis, biological evaluation and X-ray structural studies of inhibitor-HIV-1 protease complex. Bioorg. Med. Chem., 25, 2017
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