7EN9
| Crystal structure of SARS-CoV-2 3CLpro in complex with the non-covalent inhibitor WU-02 | 分子名称: | 3C-like proteinase, 5-bromanyl-~{N}-methyl-3-nitro-2-[(4~{R},5~{S})-2-(7-oxidanylisoquinolin-4-yl)carbonyl-4-phenyl-2,7-diazaspiro[4.4]nonan-7-yl]benzamide | 著者 | Hou, N, Peng, C, Hu, Q. | 登録日 | 2021-04-16 | 公開日 | 2022-07-20 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Development of Highly Potent Noncovalent Inhibitors of SARS-CoV-2 3CLpro. Acs Cent.Sci., 9, 2023
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7END
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7ENE
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7EN8
| Crystal structure of SARS-CoV-2 3CLpro in complex with the non-covalent inhibitor WU-04 | 分子名称: | 3C-like proteinase, GLYCEROL, ~{N}-[(1~{S},2~{R})-2-[[4-bromanyl-2-(methylcarbamoyl)-6-nitro-phenyl]amino]cyclohexyl]isoquinoline-4-carboxamide | 著者 | Hou, N, Peng, C, Hu, Q. | 登録日 | 2021-04-16 | 公開日 | 2022-07-20 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | 主引用文献 | Development of Highly Potent Noncovalent Inhibitors of SARS-CoV-2 3CLpro. Acs Cent.Sci., 9, 2023
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4I10
| Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates | 分子名称: | 2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}pyrido[4,3-d]pyrimidin-4(1H)-one, Beta-secretase 1, ZINC ION | 著者 | Lougheed, J.C, Brecht, E, Yao, N.H. | 登録日 | 2012-11-19 | 公開日 | 2013-03-06 | 最終更新日 | 2013-04-24 | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | 主引用文献 | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates. Bioorg.Med.Chem.Lett., 23, 2013
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4I0D
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4I12
| Design and synthesis of thiophene dihydroisoquinolins as novel BACE-1 inhibitors | 分子名称: | 2-{(1S)-1-{[(1Z)-6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene]amino}-2-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]ethyl}pyrimidin-4(5H)-one, Beta-secretase 1, SODIUM ION, ... | 著者 | Lougheed, J.C, Brecht, E, Yao, N.H. | 登録日 | 2012-11-19 | 公開日 | 2013-03-06 | 最終更新日 | 2018-01-24 | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | 主引用文献 | Design and synthesis of thiophene dihydroisoquinolines as novel BACE1 inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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4I0G
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4HZT
| Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates | 分子名称: | 3-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}-1,2,4-oxadiazol-5(2H)-one, Beta-secretase 1, ZINC ION | 著者 | Yao, N, Brecht, E. | 登録日 | 2012-11-15 | 公開日 | 2013-03-06 | 最終更新日 | 2013-04-24 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates. Bioorg.Med.Chem.Lett., 23, 2013
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4I1C
| Design and synthesis of thiophene dihydroisoquinolins as novel BACE-1 inhibitors | 分子名称: | BETA-SECRETASE 1, N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]-L-alanine, ZINC ION | 著者 | Lougheed, J.C, Brecht, E, Yao, N.H. | 登録日 | 2012-11-20 | 公開日 | 2013-03-06 | 最終更新日 | 2013-07-03 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Design and synthesis of thiophene dihydroisoquinolines as novel BACE1 inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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4I0E
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4I0F
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4I0Z
| Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates | 分子名称: | 2-{(1S)-1-[(6-CHLORO-3,3-DIMETHYL-3,4-DIHYDROISOQUINOLIN-1-YL)AMINO]-2-PHENYLETHYL}-4-OXO-1,4-DIHYDROPYRIMIDINE-5-CARBONITRILE, 2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}-4-oxo-1,4-dihydropyrimidine-5-carbonitrile, ZINC ION | 著者 | Lougheed, J.C, Brecht, E, Yao, N.H. | 登録日 | 2012-11-19 | 公開日 | 2013-03-06 | 最終更新日 | 2013-04-24 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates. Bioorg.Med.Chem.Lett., 23, 2013
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4INZ
| The crystal structure of M145A mutant of an epoxide hydrolase from Bacillus megaterium | 分子名称: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Soluble epoxide hydrolase | 著者 | Kong, X.D, Zhou, J.H, Xu, J.H. | 登録日 | 2013-01-07 | 公開日 | 2014-02-12 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Engineering of an epoxide hydrolase for efficient bioresolution of bulky pharmaco substrates. Proc.Natl.Acad.Sci.USA, 111, 2014
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4IO0
| Crystal structure of F128A mutant of an epoxide hydrolase from Bacillus megaterium complexed with its product (R)-3-[1]naphthyloxy-propane-1,2-diol | 分子名称: | (2R)-3-(naphthalen-1-yloxy)propane-1,2-diol, SULFATE ION, Soluble epoxide hydrolase | 著者 | Kong, X.D, Zhou, J.H, Xu, J.H. | 登録日 | 2013-01-07 | 公開日 | 2014-02-12 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Engineering of an epoxide hydrolase for efficient bioresolution of bulky pharmaco substrates. Proc.Natl.Acad.Sci.USA, 111, 2014
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8GQC
| Crystal structure of the SARS-unique domain (SUD) of SARS-CoV-2 (1.35 angstrom resolution) | 分子名称: | Papain-like protease nsp3 | 著者 | Qin, B, Li, Z, Aumonier, S, Wang, M, Cui, S. | 登録日 | 2022-08-30 | 公開日 | 2023-07-12 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | 主引用文献 | Identification of the SARS-unique domain of SARS-CoV-2 as an antiviral target. Nat Commun, 14, 2023
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8HBL
| Crystal structure of the SARS-unique domain (SUD) of SARS-CoV-2 (1.58 angstrom resolution) | 分子名称: | GLYCEROL, LITHIUM ION, Non-structural protein 3, ... | 著者 | Qin, B, Li, Z, Aumonier, S, Wang, M, Cui, S. | 登録日 | 2022-10-29 | 公開日 | 2023-07-12 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | 主引用文献 | Identification of the SARS-unique domain of SARS-CoV-2 as an antiviral target. Nat Commun, 14, 2023
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6M3C
| hAPC-h1573 Fab complex | 分子名称: | Vitamin K-dependent protein C heavy chain, Vitamin K-dependent protein C light chain, h1573 Fab H chain, ... | 著者 | Wang, X, Wang, D, Zhao, X, Egner, U. | 登録日 | 2020-03-03 | 公開日 | 2020-07-08 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (3.7 Å) | 主引用文献 | Targeted inhibition of activated protein C by a non-active-site inhibitory antibody to treat hemophilia. Nat Commun, 11, 2020
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6M3B
| hAPC-c25k23 Fab complex | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Vitamin K-dependent protein C heavy chain, Vitamin K-dependent protein C light chain, ... | 著者 | Wang, X, Li, L, Zhao, X, Egner, U. | 登録日 | 2020-03-03 | 公開日 | 2020-07-08 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Targeted inhibition of activated protein C by a non-active-site inhibitory antibody to treat hemophilia. Nat Commun, 11, 2020
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3HHU
| Human heat-shock protein 90 (HSP90) in complex with {4-[3-(2,4-dihydroxy-5-isopropyl-phenyl)-5-thioxo- 1,5-dihydro-[1,2,4]triazol-4-yl]-benzyl}-carbamic acid ethyl ester {ZK 2819} | 分子名称: | Heat shock protein HSP 90-alpha, ethyl (4-{3-[2,4-dihydroxy-5-(1-methylethyl)phenyl]-5-sulfanyl-4H-1,2,4-triazol-4-yl}benzyl)carbamate | 著者 | Adler, M, Whitlow, M. | 登録日 | 2009-05-17 | 公開日 | 2009-07-14 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | 主引用文献 | Potent triazolothione inhibitor of heat-shock protein-90. Chem.Biol.Drug Des., 74, 2009
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3IG6
| Low molecular weigth human Urokinase type Plasminogen activator 2-[6-(3'-Aminomethyl-biphenyl-3-yloxy)-4-(3-dimethylamino-pyrrolidin-1-yl)-3,5-difluoro-pyridin-2-yloxy]-4-dimethylamino-benzoic acid complex | 分子名称: | 2-[(6-{[3'-(aminomethyl)biphenyl-3-yl]oxy}-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3,5-difluoropyridin-2-yl)oxy]-4-(dimethylamino)benzoic acid, PHOSPHATE ION, Urokinase-type plasminogen activator | 著者 | Adler, M, Whitlow, M. | 登録日 | 2009-07-27 | 公開日 | 2009-10-13 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | 主引用文献 | Identification of orally bioavailable, non-amidine inhibitors of Urokinase Plasminogen Activator (uPA) Bioorg.Med.Chem.Lett., 19, 2009
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2PE0
| CRYSTAL STRUCTURE OF HUMAN PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE 1 (PDK1) 5-Hydroxy-3-[1-(1H-pyrrol-2-yl)-eth-(Z)-ylidene]-1,3-dihydro-indol-2-one COMPLEX | 分子名称: | 3-phosphoinositide-dependent protein kinase 1, 5-HYDROXY-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-2-ONE, GLYCEROL, ... | 著者 | Whitlow, M, Adler, M. | 登録日 | 2007-04-01 | 公開日 | 2007-06-12 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | Indolinone based phosphoinositide-dependent kinase-1 (PDK1) inhibitors. Part 1: Design, synthesis and biological activity. Bioorg.Med.Chem.Lett., 17, 2007
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2PE1
| CRYSTAL STRUCTURE OF HUMAN PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE 1 (PDK1) {2-Oxo-3-[1-(1H-pyrrol-2-yl)-eth-(Z)-ylidene]-2,3-dihydro-1H-indol-5-yl}-urea {BX-517} COMPLEX | 分子名称: | 1-{2-OXO-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-5-YL}UREA, 3-phosphoinositide-dependent protein kinase 1, GLYCEROL, ... | 著者 | Whitlow, M, Adler, M. | 登録日 | 2007-04-01 | 公開日 | 2007-06-12 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2.14 Å) | 主引用文献 | Indolinone based phosphoinositide-dependent kinase-1 (PDK1) inhibitors. Part 1: Design, synthesis and biological activity. Bioorg.Med.Chem.Lett., 17, 2007
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5GKA
| cryo-EM structure of human Aichi virus | 分子名称: | Genome polyprotein, capsid protein VP0, capsid protein VP1 | 著者 | Zhu, L, Wang, X.X, Ren, J.S, Tuthill, T.J, Fry, E.E, Rao, Z.H, Stuart, D.I. | 登録日 | 2016-07-04 | 公開日 | 2016-09-21 | 最終更新日 | 2024-03-27 | 実験手法 | ELECTRON MICROSCOPY (3.7 Å) | 主引用文献 | Structure of human Aichi virus and implications for receptor binding Nat Microbiol, 1, 2016
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3UGG
| Crystal structure of a 6-SST/6-SFT from Pachysandra terminalis in complex with 1-kestose | 分子名称: | GLYCEROL, SULFATE ION, Sucrose:(Sucrose/fructan) 6-fructosyltransferase, ... | 著者 | Lammens, W, Rabijns, A, Van Laere, A, Strelkov, S.V, Van den Ende, W. | 登録日 | 2011-11-02 | 公開日 | 2011-11-30 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Crystal structure of 6-SST/6-SFT from Pachysandra terminalis, a plant fructan biosynthesizing enzyme in complex with its acceptor substrate 6-kestose. Plant J., 70, 2012
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