6VKV
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3O50
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![BU of 3o50 by Molmil](/molmil-images/mine/3o50) | Crystal structure of benzamide 9 bound to AuroraA | 分子名称: | N-{3-methyl-4-[(3-pyrimidin-4-ylpyridin-2-yl)oxy]phenyl}-3-(trifluoromethyl)benzamide, cDNA FLJ58295, highly similar to Serine/threonine-protein kinase 6 | 著者 | Huang, X. | 登録日 | 2010-07-27 | 公開日 | 2010-08-18 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Discovery of a potent, selective, and orally bioavailable pyridinyl-pyrimidine phthalazine aurora kinase inhibitor. J.Med.Chem., 53, 2010
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3O51
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![BU of 3o51 by Molmil](/molmil-images/mine/3o51) | Crystal structure of anthranilamide 10 bound to AuroraA | 分子名称: | N-[4-({3-[5-fluoro-2-(methylideneamino)pyrimidin-4-yl]pyridin-2-yl}oxy)phenyl]-2-(phenylamino)benzamide, cDNA FLJ58295, highly similar to Serine/threonine-protein kinase 6 | 著者 | Huang, X. | 登録日 | 2010-07-27 | 公開日 | 2010-08-18 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | 主引用文献 | Discovery of a potent, selective, and orally bioavailable pyridinyl-pyrimidine phthalazine aurora kinase inhibitor. J.Med.Chem., 53, 2010
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4YH3
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![BU of 4yh3 by Molmil](/molmil-images/mine/4yh3) | Crystal structure of human BRD4(1) in complex with 4-[(2E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]-3,4-dihydroquinoxalin-2(1H)-one (compound 19a) | 分子名称: | 4-[(2E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]-3,4-dihydroquinoxalin-2(1H)-one, Bromodomain-containing protein 4 | 著者 | White, A, Lakshminarasimhan, D, Suto, R.K. | 登録日 | 2015-02-26 | 公開日 | 2016-01-13 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Discovery of a new chemical series of BRD4(1) inhibitors using protein-ligand docking and structure-guided design. Bioorg.Med.Chem.Lett., 25, 2015
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4YH4
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![BU of 4yh4 by Molmil](/molmil-images/mine/4yh4) | Crystal structure of human BRD4(1) in complex with 4-[(5-phenylpyridin-3-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one (compound 19d) | 分子名称: | 4-[(5-phenylpyridin-3-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one, Bromodomain-containing protein 4, GLYCEROL, ... | 著者 | Lakshminarasimhan, D, White, A, Suto, R.K. | 登録日 | 2015-02-26 | 公開日 | 2016-01-13 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.33 Å) | 主引用文献 | Discovery of a new chemical series of BRD4(1) inhibitors using protein-ligand docking and structure-guided design. Bioorg.Med.Chem.Lett., 25, 2015
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3OK8
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![BU of 3ok8 by Molmil](/molmil-images/mine/3ok8) | I-BAR OF PinkBAR | 分子名称: | Brain-specific angiogenesis inhibitor 1-associated protein 2-like protein 2, GLYCEROL | 著者 | Boczkowska, M, Rebowski, G, Saarikangas, J, Lappalainen, P, Dominguez, R. | 登録日 | 2010-08-24 | 公開日 | 2011-07-13 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | Pinkbar is an epithelial-specific BAR domain protein that generates planar membrane structures. Nat.Struct.Mol.Biol., 18, 2011
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5IW1
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5IVX
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![BU of 5ivx by Molmil](/molmil-images/mine/5ivx) | Crystal Structure of B4.2.3 T-Cell Receptor and H2-Dd P18-I10 Complex | 分子名称: | 1,2-ETHANEDIOL, Beta-2-microglobulin, H-2 class I histocompatibility antigen, ... | 著者 | Natarajan, K, Jiang, J, Margulies, D. | 登録日 | 2016-03-21 | 公開日 | 2017-03-29 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | An allosteric site in the T-cell receptor C beta domain plays a critical signalling role. Nat Commun, 8, 2017
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5CAM
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5COS
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5U8A
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![BU of 5u8a by Molmil](/molmil-images/mine/5u8a) | Polycomb protein EED in complex with inhibitor: (3R,4S)-1-[(2-bromo-6-fluorophenyl)methyl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine | 分子名称: | (3R,4S)-1-[(2-bromo-6-fluorophenyl)methyl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine, Polycomb protein EED | 著者 | Jakob, C.G, Zhu, H. | 登録日 | 2016-12-14 | 公開日 | 2017-03-15 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | SAR of amino pyrrolidines as potent and novel protein-protein interaction inhibitors of the PRC2 complex through EED binding. Bioorg. Med. Chem. Lett., 27, 2017
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5U6D
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5U8F
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![BU of 5u8f by Molmil](/molmil-images/mine/5u8f) | Polycomb protein EED in complex with inhibitor: (3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine | 分子名称: | (3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine, Polycomb protein EED | 著者 | Jakob, C.G, Zhu, H. | 登録日 | 2016-12-14 | 公開日 | 2017-03-15 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.343 Å) | 主引用文献 | SAR of amino pyrrolidines as potent and novel protein-protein interaction inhibitors of the PRC2 complex through EED binding. Bioorg. Med. Chem. Lett., 27, 2017
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5U69
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![BU of 5u69 by Molmil](/molmil-images/mine/5u69) | Polycomb protein EED in complex with inhibitor: (3R,4S)-1-[(2-methoxyphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine | 分子名称: | (3R,4S)-1-[(2-methoxyphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine, Polycomb protein EED | 著者 | Jakob, C.G, Zhu, H. | 登録日 | 2016-12-07 | 公開日 | 2017-03-15 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.28 Å) | 主引用文献 | SAR of amino pyrrolidines as potent and novel protein-protein interaction inhibitors of the PRC2 complex through EED binding. Bioorg. Med. Chem. Lett., 27, 2017
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5D7X
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5E73
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![BU of 5e73 by Molmil](/molmil-images/mine/5e73) | Crystal Structure of BAZ2B bromodomain in complex with acetylindole compound UZH47 | 分子名称: | Bromodomain adjacent to zinc finger domain protein 2B, N-(1-acetyl-1H-indol-3-yl)-N-(5-hydroxy-2-methylphenyl)acetamide | 著者 | Lolli, G, Spiliotopoulos, D, Unzue, A, Nevado, C, Caflisch, A. | 登録日 | 2015-10-11 | 公開日 | 2015-10-28 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.71 Å) | 主引用文献 | The "Gatekeeper" Residue Influences the Mode of Binding of Acetyl Indoles to Bromodomains. J. Med. Chem., 59, 2016
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3M6I
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![BU of 3m6i by Molmil](/molmil-images/mine/3m6i) | L-arabinitol 4-dehydrogenase | 分子名称: | L-arabinitol 4-dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ZINC ION | 著者 | Bae, B, Nair, S.K. | 登録日 | 2010-03-15 | 公開日 | 2010-07-21 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Structure and engineering of L-arabinitol 4-dehydrogenase from Neurospora crassa J.Mol.Biol., 402, 2010
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3BYU
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![BU of 3byu by Molmil](/molmil-images/mine/3byu) | co-crystal structure of Lck and aminopyrimidine reverse amide 23 | 分子名称: | 2-methyl-N-{4-methyl-3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)carbamoyl]phenyl}-3-(trifluoromethyl)benzamide, Proto-oncogene tyrosine-protein kinase LCK | 著者 | Huang, X. | 登録日 | 2008-01-16 | 公開日 | 2008-09-16 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Structure-guided design of aminopyrimidine amides as potent, selective inhibitors of lymphocyte specific kinase: synthesis, structure-activity relationships, and inhibition of in vivo T cell activation. J.Med.Chem., 51, 2008
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3BYO
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![BU of 3byo by Molmil](/molmil-images/mine/3byo) | X-Ray co-crystal structure of 2-amino-6-phenylpyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-one 25 bound to Lck | 分子名称: | 6-(2,6-dimethylphenyl)-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-one, Proto-oncogene tyrosine-protein kinase LCK, SULFATE ION | 著者 | Huang, X. | 登録日 | 2008-01-16 | 公開日 | 2008-12-30 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Structure-based design of novel 2-amino-6-phenyl-pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-ones as potent and orally active inhibitors of lymphocyte specific kinase (Lck): synthesis, SAR, and in vivo anti-inflammatory activity. J.Med.Chem., 51, 2008
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7QHD
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![BU of 7qhd by Molmil](/molmil-images/mine/7qhd) | Human Butyrylcholinesterase in complex with (S)-1-(4-((2-(1H-indol-3-yl)ethyl)carbamoyl)benzyl)-N-(3-((1,2,3,4-tetrahydroacridin-9-yl)amino)propyl)piperidine-3-carboxamide | 分子名称: | (3~{S})-1-[[4-[2-(1~{H}-indol-3-yl)ethylcarbamoyl]phenyl]methyl]-~{N}-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Brazzolotto, X, Jing, L, Zhan, P, Liu, X, Nachon, F. | 登録日 | 2021-12-12 | 公開日 | 2022-12-21 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.04 Å) | 主引用文献 | Rapid discovery and crystallography study of highly potent and selective butylcholinesterase inhibitors based on oxime-containing libraries and conformational restriction strategies. Bioorg.Chem., 134, 2023
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7QHE
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![BU of 7qhe by Molmil](/molmil-images/mine/7qhe) | Human Butyrylcholinesterase in complex with (S)-1-(4-((naphthalen-1-yl)carbamoyl)benzyl)-N-(3-((1,2,3,4-tetrahydroacridin-9-yl)amino)propyl)piperidine-3-carboxamide | 分子名称: | (3~{S})-1-[[4-(naphthalen-1-ylcarbamoyl)phenyl]methyl]-~{N}-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Brazzolotto, X, Jing, L, Zhan, P, Liu, X, Nachon, F. | 登録日 | 2021-12-12 | 公開日 | 2022-12-21 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.47 Å) | 主引用文献 | Rapid discovery and crystallography study of highly potent and selective butylcholinesterase inhibitors based on oxime-containing libraries and conformational restriction strategies. Bioorg.Chem., 134, 2023
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3BYM
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![BU of 3bym by Molmil](/molmil-images/mine/3bym) | X-ray co-crystal structure aminobenzimidazole triazine 1 bound to Lck | 分子名称: | N-phenyl-1-{4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl}-1H-benzimidazol-2-amine, Proto-oncogene tyrosine-protein kinase LCK, SULFATE ION | 著者 | Huang, X. | 登録日 | 2008-01-16 | 公開日 | 2008-09-16 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Structure-based design of novel 2-amino-6-phenyl-pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-ones as potent and orally active inhibitors of lymphocyte specific kinase (Lck): synthesis, SAR, and in vivo anti-inflammatory activity. J.Med.Chem., 51, 2008
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3BYS
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![BU of 3bys by Molmil](/molmil-images/mine/3bys) | co-crystal structure of Lck and aminopyrimidine amide 10b | 分子名称: | 4-methyl-N~3~-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)-N~1~-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide, Proto-oncogene tyrosine-protein kinase LCK | 著者 | Huang, X. | 登録日 | 2008-01-16 | 公開日 | 2008-09-16 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Structure-guided design of aminopyrimidine amides as potent, selective inhibitors of lymphocyte specific kinase: synthesis, structure-activity relationships, and inhibition of in vivo T cell activation. J.Med.Chem., 51, 2008
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7K9K
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7K9H
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![BU of 7k9h by Molmil](/molmil-images/mine/7k9h) | SARS-CoV-2 Spike in complex with neutralizing Fab 2B04 (one up, two down conformation) | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2B04 heavy chain, ... | 著者 | Errico, J.M, Fremont, D.H, Center for Structural Genomics of Infectious Diseases (CSGID) | 登録日 | 2020-09-29 | 公開日 | 2021-09-29 | 最終更新日 | 2021-11-10 | 実験手法 | ELECTRON MICROSCOPY (3.2 Å) | 主引用文献 | Structural mechanism of SARS-CoV-2 neutralization by two murine antibodies targeting the RBD. Cell Rep, 37, 2021
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