PDB: 160395 件ウェブページステータス検索Chemie searchBIRD

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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
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
2A8H	Crystal structure of catalytic domain of TACE with Thiomorpholine Sulfonamide Hydroxamate inhibitor 分子名称: 4-({4-[(4-AMINOBUT-2-YNYL)OXY]PHENYL}SULFONYL)-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE, ADAM 17, ZINC ION 著者 Levin, J.I, Chen, J.M, Laakso, L.M, Du, M, Schmid, J, Xu, W, Cummons, T, Xu, J, Jin, G, Barone, D, Skotnicki, J.S. 登録日 2005-07-08 公開日 2006-02-07 最終更新日 2023-08-23 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Acetylenic TACE inhibitors. Part 3: Thiomorpholine sulfonamide hydroxamates. Bioorg.Med.Chem.Lett., 16, 2006
5JO0	Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC56 and manganese 分子名称: 1,2-ETHANEDIOL, 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic, ... 著者 Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. 登録日 2016-05-01 公開日 2016-08-24 最終更新日 2024-01-10 実験手法 X-RAY DIFFRACTION (1.8 Å) 主引用文献 Targeting an Aromatic Hotspot in Plasmodium falciparum 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase with beta-Arylpropyl Analogues of Fosmidomycin. Chemmedchem, 11, 2016
5JBI	Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC52 and manganese 分子名称: 1,2-ETHANEDIOL, 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic, ... 著者 Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. 登録日 2016-04-13 公開日 2016-08-24 最終更新日 2024-01-10 実験手法 X-RAY DIFFRACTION (1.7 Å) 主引用文献 Targeting an Aromatic Hotspot in Plasmodium falciparum 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase with beta-Arylpropyl Analogues of Fosmidomycin. Chemmedchem, 11, 2016
5JNL	Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC54 and manganese 分子名称: 1,2-ETHANEDIOL, 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic, ... 著者 Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. 登録日 2016-04-30 公開日 2016-08-24 最終更新日 2024-01-10 実験手法 X-RAY DIFFRACTION (1.6 Å) 主引用文献 Targeting an Aromatic Hotspot in Plasmodium falciparum 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase with beta-Arylpropyl Analogues of Fosmidomycin. Chemmedchem, 11, 2016
6PFC	Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-methoxyphenyl)acetic acid 分子名称: 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, METHOTREXATE, ... 著者 Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S. 登録日 2019-06-21 公開日 2019-10-16 最終更新日 2023-10-11 実験手法 X-RAY DIFFRACTION (2.689 Å) 主引用文献 Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors. Eur.J.Med.Chem., 183, 2019
5JAZ	Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC51 and manganese 分子名称: 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic, FORMIC ACID, ... 著者 Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. 登録日 2016-04-12 公開日 2016-08-24 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (1.4 Å) 主引用文献 Targeting an Aromatic Hotspot in Plasmodium falciparum 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase with beta-Arylpropyl Analogues of Fosmidomycin. Chemmedchem, 11, 2016
5JC1	Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC55 and manganese 分子名称: 1,2-ETHANEDIOL, 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic, ... 著者 Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. 登録日 2016-04-14 公開日 2016-08-24 最終更新日 2024-01-10 実験手法 X-RAY DIFFRACTION (1.65 Å) 主引用文献 Targeting an Aromatic Hotspot in Plasmodium falciparum 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase with beta-Arylpropyl Analogues of Fosmidomycin. Chemmedchem, 11, 2016
1BWC	STRUCTURE OF HUMAN GLUTATHIONE REDUCTASE COMPLEXED with AJOENE INHIBITOR AND SUBVERSIVE SUBSTRATE 分子名称: 3-(PROP-2-ENE-1-SULFINYL)-PROPENE-1-THIOL, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... 著者 Gallwitz, H, Bonse, S, Martinez-Cruz, A, Schlichting, I, Schumacher, K, Krauth-Siegel, R.L. 登録日 1998-09-23 公開日 1999-07-20 最終更新日 2023-08-09 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 Ajoene is an inhibitor and subversive substrate of human glutathione reductase and Trypanosoma cruzi trypanothione reductase: crystallographic, kinetic, and spectroscopic studies. J.Med.Chem., 42, 1999
5JMW	Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC50 and manganese 分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 1-deoxy-D-xylulose 5-phosphate reductoisomerase, ... 著者 Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. 登録日 2016-04-29 公開日 2016-08-24 最終更新日 2024-01-10 実験手法 X-RAY DIFFRACTION (1.55 Å) 主引用文献 Targeting an Aromatic Hotspot in Plasmodium falciparum 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase with beta-Arylpropyl Analogues of Fosmidomycin. Chemmedchem, 11, 2016
5JMP	Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC57 and manganese 分子名称: 1,2-ETHANEDIOL, 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic, ... 著者 Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. 登録日 2016-04-29 公開日 2016-08-24 最終更新日 2024-01-10 実験手法 X-RAY DIFFRACTION (1.7 Å) 主引用文献 Targeting an Aromatic Hotspot in Plasmodium falciparum 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase with beta-Arylpropyl Analogues of Fosmidomycin. Chemmedchem, 11, 2016
1BVK	HUMANIZED ANTI-LYSOZYME FV COMPLEXED WITH LYSOZYME 分子名称: HULYS11, LYSOZYME 著者 Holmes, M.A, Buss, T.N, Foote, J. 登録日 1998-09-16 公開日 1999-02-16 最終更新日 2023-08-09 実験手法 X-RAY DIFFRACTION (2.7 Å) 主引用文献 Conformational correction mechanisms aiding antigen recognition by a humanized antibody. J.Exp.Med., 187, 1998
1D4L	HIV-1 PROTEASE COMPLEXED WITH A MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 分子名称: (10S,13S,1'R)-13-[1'-HYDROXY-2'-(N-P-AMINOBENZENESULFONYL-1''-AMINO-3''-METHYLBUTYL)ETHYL]-8,11-DIOXO-10-ISOPROPYL-2-OXA-9,12-DIAZABICYCLO [13.2.2]NONADECA-15,17,18-TRIENE, HIV-1 PROTEASE, SULFATE ION 著者 Tyndall, J.D, Reid, R.C, Tyssen, D.P, Jardine, D.K, Todd, B, Passmore, M, March, D.R, Pattenden, L.K, Alewood, D, Hu, S.H, Alewood, P.F, Birch, C.J, Martin, J.L, Fairlie, D.P. 登録日 1999-10-04 公開日 2000-10-11 最終更新日 2021-11-03 実験手法 X-RAY DIFFRACTION (1.75 Å) 主引用文献 Synthesis, stability, antiviral activity, and protease-bound structures of substrate-mimicking constrained macrocyclic inhibitors of HIV-1 protease. J.Med.Chem., 43, 2000
1D4K	HIV-1 PROTEASE COMPLEXED WITH A MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 分子名称: HIV-1 PROTEASE, N-13-[(10S,13S)-9,12-DIOXO-10-(2-BUTYL)-2-OXA-8,11-DIAZABICYCLO [13.2.2] NONADECA-15,17,18-TRIENE] (2R)-BENZYL-(4S)-HYDROXY-5-AMINOPENTANOIC (1R)-HYDROXY-(2S)-INDANEAMIDE, SULFATE ION 著者 Tyndall, J.D, Reid, R.C, Tyssen, D.P, Jardine, D.K, Todd, B, Passmore, M, March, D.R, Pattenden, L.K, Alewood, D, Hu, S.H, Alewood, P.F, Birch, C.J, Martin, J.L, Fairlie, D.P. 登録日 1999-10-04 公開日 2000-10-11 最終更新日 2021-11-03 実験手法 X-RAY DIFFRACTION (1.85 Å) 主引用文献 Synthesis, stability, antiviral activity, and protease-bound structures of substrate-mimicking constrained macrocyclic inhibitors of HIV-1 protease. J.Med.Chem., 43, 2000
2D1J	Factor Xa in complex with the inhibitor 2-[[4-[(5-chloroindol-2-yl)sulfonyl]piperazin-1-yl] carbonyl]thieno[3,2-b]pyridine n-oxide 分子名称: 2-({4-[(5-CHLORO-1H-INDOL-2-YL)SULFONYL]PIPERAZIN-1-YL}CARBONYL)THIENO[3,2-B]PYRIDINE 4-OXIDE, CALCIUM ION, Coagulation factor X, ... 著者 Suzuki, M. 登録日 2005-08-24 公開日 2006-08-24 最終更新日 2023-10-25 実験手法 X-RAY DIFFRACTION (2.2 Å) 主引用文献 Design, synthesis, and biological activity of non-basic compounds as factor Xa inhibitors: SAR study of S1 and aryl binding sites. Bioorg.Med.Chem., 13, 2005
2XEZ	Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors 分子名称: 1,2-ETHANEDIOL, 6-(1H-PYRAZOL-3-YL)-3-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZINE, SERINE/THREONINE-PROTEIN KINASE CHK1 著者 Matthews, T.P, McHardy, T, Klair, S, Boxall, K, Fisher, M, Cherry, M, Allen, C.E, Addison, G.J, Ellard, J, Aherne, G.W, Westwood, I.M, vanMontfort, R, Garrett, M.D, Reader, J.C, Collins, I. 登録日 2010-05-19 公開日 2010-07-07 最終更新日 2023-12-20 実験手法 X-RAY DIFFRACTION (2.25 Å) 主引用文献 Design and Evaluation of 3,6-Di(Hetero)Aryl Imidazo[1,2-A]Pyrazines as Inhibitors of Checkpoint and Other Kinases. Bioorg.Med.Chem.Lett., 20, 2010
3DY7	X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a complex with ligand and MgATP 分子名称: (5S)-4,5-difluoro-6-[(2-fluoro-4-iodophenyl)imino]-N-(2-hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide, ADENOSINE-5'-TRIPHOSPHATE, Dual specificity mitogen-activated protein kinase kinase 1, ... 著者 Ohren, J.F, Pavlovsky, A, Zhang, E. 登録日 2008-07-25 公開日 2009-06-16 最終更新日 2023-08-30 実験手法 X-RAY DIFFRACTION (2.7 Å) 主引用文献 Beyond the MEK-pocket: can current MEK kinase inhibitors be utilized to synthesize novel type III NCKIs? Does the MEK-pocket exist in kinases other than MEK? Bioorg.Med.Chem.Lett., 19, 2009
6NZV	Crystal structure of HCV NS3/4A protease in complex with compound 12 分子名称: (1aR,5S,8S,9S,10R,22aR)-5-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-9-ethyl-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamide, HCV NS3/4A protease, SULFATE ION, ... 著者 Appleby, T.C, Taylor, J.G. 登録日 2019-02-14 公開日 2019-07-10 最終更新日 2023-10-11 実験手法 X-RAY DIFFRACTION (1.55 Å) 主引用文献 Discovery of the pan-genotypic hepatitis C virus NS3/4A protease inhibitor voxilaprevir (GS-9857): A component of Vosevi®. Bioorg.Med.Chem.Lett., 29, 2019
1HXB	HIV-1 proteinase complexed with RO 31-8959 分子名称: (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, HIV-1 PROTEASE 著者 Graves, B.J, Hatada, M.H, Crowther, R.L. 登録日 1996-09-13 公開日 1997-03-12 最終更新日 2024-02-07 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Novel binding mode of highly potent HIV-proteinase inhibitors incorporating the (R)-hydroxyethylamine isostere. J.Med.Chem., 34, 1991
1IIQ	CRYSTAL STRUCTURE OF HIV-1 PROTEASE COMPLEXED WITH A HYDROXYETHYLAMINE PEPTIDOMIMETIC INHIBITOR 分子名称: GLYCEROL, N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-glutaminyl-L-phenylalaninamide, PROTEASE RETROPEPSIN 著者 Dohnalek, J, Hasek, J, Duskova, J, Petrokova, H, Hradilek, M, Soucek, M, Konvalinka, J, Brynda, J, Sedlacek, J, Fabry, M. 登録日 2001-04-24 公開日 2002-04-12 最終更新日 2024-03-13 実験手法 X-RAY DIFFRACTION (1.83 Å) 主引用文献 Hydroxyethylamine isostere of an HIV-1 protease inhibitor prefers its amine to the hydroxy group in binding to catalytic aspartates. A synchrotron study of HIV-1 protease in complex with a peptidomimetic inhibitor. J.Med.Chem., 45, 2002
1O79	Structures of human oxidosqualene cyclase inhibitors bound to an homologous enzyme 分子名称: (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, METHYL-[4-(4-PIPERIDINE-1-YLMETHYL-PHENYL)-CYCLOHEXYL]-CARBAMINIC ACID-(4-CHLOROPHENYL)-ESTER, SQUALENE--HOPENE CYCLASE 著者 Lenhart, A, Reinert, D.J, Weihofen, W.A, Aebi, J.D, Dehmlow, H, Morand, O.H, Schulz, G.E. 登録日 2002-10-27 公開日 2003-10-23 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (2.8 Å) 主引用文献 Binding Structures and Potencies of Oxidosqualene Cyclase Inhibitors with the Homologous Squalene-Hopene Cyclase J.Med.Chem., 46, 2003
1O6H	Squalene-Hopene Cyclase 分子名称: (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, N-(6-{[1-(4-BROMOPHENYL)ISOQUINOLIN-6-YL]OXY}HEXYL)-N-METHYLPROP-2-EN-1-AMINE, SQUALENE--HOPENE CYCLASE 著者 Lenhart, A, Reinert, D.J, Weihofen, W.A, Aebi, J.D, Dehmlow, H, Morand, O.H, Schulz, G.E. 登録日 2002-10-03 公開日 2003-10-02 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (2.8 Å) 主引用文献 Binding Structures and Potencies of Oxidosqualene Cyclase Inhibitors with the Homologous Squalene-Hopene Cyclase J.Med.Chem., 46, 2003
1O6R	Structures of human oxidosqualene cyclase inhibitors bound to an homologous enzyme 分子名称: (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, ALLYL-{6-[3-(4-BROMO-PHENYL)-BENZOFURAN-6-YLOXY]-HEXYL-}-METHYL-AMIN, SQUALENE--HOPENE CYCLASE 著者 Lenhart, A, Reinert, D.J, Weihofen, W.A, Aebi, J.D, Dehmlow, H, Morand, O.H, Schulz, G.E. 登録日 2002-10-13 公開日 2003-10-17 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (2.7 Å) 主引用文献 Binding Structures and Potencies of Oxidosqualene Cyclase Inhibitors with the Homologous Squalene-Hopene Cyclase J.Med.Chem., 46, 2003
1O6Q	Structures of human oxidosqualene cyclase inhibitors bound to an homologous enzyme 分子名称: (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, ALLYL-{4-[3-(4-BROMO-PHENYL)-BENZOFURAN-6-YLOXY]-BUT-2-ENYL}-METHYL-AMINE, SQUALENE--HOPENE CYCLASE 著者 Lenhart, A, Reinert, D.J, Weihofen, W.A, Aebi, J.D, Dehmlow, H, Morand, O.H, Schulz, G.E. 登録日 2002-10-13 公開日 2003-10-17 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (2.8 Å) 主引用文献 Binding Structures and Potencies of Oxidosqualene Cyclase Inhibitors with the Homologous Squalene-Hopene Cyclase J.Med.Chem., 46, 2003

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