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

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4FZ3	Crystal structure of SIRT3 in complex with acetyl p53 peptide coupled with 4-amino-7-methylcoumarin 分子名称: NAD-dependent protein deacetylase sirtuin-3, mitochondrial, ZINC ION, ... 著者 Liu, D, Wu, J, Zhang, D, Chen, K, Jiang, H, Liu, H. 登録日 2012-07-06 公開日 2013-03-20 最終更新日 2023-12-06 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 Discovery and Mechanism Study of SIRT1 Activators that Promote the Deacetylation of Fluorophore-Labeled Substrate J.Med.Chem., 56, 2013
4O04	Identification of novel HSP90/isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington's disease 分子名称: 4-(2,7,7-trimethyl-5-oxo-1,2,3,4,5,6,7,8-octahydro-9H-beta-carbolin-9-yl)benzamide, Heat shock protein HSP 90-alpha 著者 Zuccola, H.J, Ernst, J. 登録日 2013-12-13 公開日 2014-12-24 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (1.82 Å) 主引用文献 Identification of Novel HSP90 alpha / beta Isoform Selective Inhibitors Using Structure-Based Drug Design. Demonstration of Potential Utility in Treating CNS Disorders such as Huntington's Disease. J.Med.Chem., 57, 2014
4O0B	Identification of novel HSP90/isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington's disease 分子名称: 8-cyclopentyl-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one, Heat shock protein HSP 90-alpha 著者 Zuccola, H.J, Ernst, J.T. 登録日 2013-12-13 公開日 2014-04-09 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (1.93 Å) 主引用文献 Identification of Novel HSP90 alpha / beta Isoform Selective Inhibitors Using Structure-Based Drug Design. Demonstration of Potential Utility in Treating CNS Disorders such as Huntington's Disease. J.Med.Chem., 57, 2014
3KXZ	The complex crystal structure of LCK with a probe molecule w259 分子名称: 3-[7-[(3-hydroxyphenyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]-N-(1-hydroxy-2,2,6,6-tetramethyl-piperidin-4-yl)benzamide, CALCIUM ION, Proto-oncogene tyrosine-protein kinase LCK, ... 著者 Xu, Z.B, Moy, F.J, Kelleher, K, Mosyak, L, Protein Structure Factory (PSF) 登録日 2009-12-04 公開日 2010-06-23 最終更新日 2011-07-13 実験手法 X-RAY DIFFRACTION (2.37 Å) 主引用文献 Novel synthesis and structural characterization of a high-affinity paramagnetic kinase probe for the identification of non-ATP site binders by nuclear magnetic resonance. J.Med.Chem., 53, 2010
4HFR	Human 11beta-Hydroxysteroid Dehydrogenase Type 1 in complex with an orally bioavailable acidic inhibitor AZD4017. 分子名称: Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylsulfanyl)pyridin-2-yl]piperidin-3-yl}acetic acid 著者 Ogg, D.J, Gerhardt, S, Hargreaves, D. 登録日 2012-10-05 公開日 2012-10-17 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (2.73 Å) 主引用文献 Discovery of a Potent, Selective, and Orally Bioavailable Acidic 11 -Hydroxysteroid Dehydrogenase Type 1 (11 -HSD1) Inhibitor: Discovery of 2-[(3S)-1-[5-(Cyclohexylcarbamoyl)-6-propylsulfanylpyridin-2-yl]-3-piperidyl]acetic Acid (AZD4017) J.Med.Chem., 55, 2012
2EWP	Crystal structure of Estrogen Related Receptor-3 (ERR-gamma) ligand binding domaind with tamoxifen analog GSK5182 分子名称: (Z)-4-(1-{4-[2-(DIMETHYLAMINO)ETHOXY]PHENYL}-5-HYDROXY-2-PHENYLPENT-1-ENYL)PHENOL, Estrogen-related receptor gamma 著者 Nolte, R.T. 登録日 2005-11-04 公開日 2006-05-09 最終更新日 2024-04-03 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Structure-guided synthesis of tamoxifen analogs with improved selectivity for the orphan ERRgamma. Bioorg.Med.Chem.Lett., 16, 2006
3C1X	Crystal structure of the tyrosine kinase domain of the hepatocyte growth factor receptor c-MET in complex with a Pyrrolotriazine based inhibitor 分子名称: Hepatocyte growth factor receptor, N-{[4-({5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}oxy)-3-fluorophenyl]carbamoyl}-2-(4-fluorophenyl)acetamide 著者 Sack, J. 登録日 2008-01-24 公開日 2008-03-18 最終更新日 2024-02-21 実験手法 X-RAY DIFFRACTION (2.17 Å) 主引用文献 Identification of pyrrolo[2,1-f][1,2,4]triazine-based inhibitors of Met kinase. Bioorg.Med.Chem.Lett., 18, 2008
4O05	Identification of novel HSP90/isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington's disease 分子名称: 2,7,7-trimethyl-9-[1-oxo-8-(propan-2-ylamino)-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-beta-carbolin-5-one, Heat shock protein HSP 90-alpha 著者 Zuccola, H.J, Ernst, J.T. 登録日 2013-12-13 公開日 2014-04-09 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (1.79 Å) 主引用文献 Identification of Novel HSP90 alpha / beta Isoform Selective Inhibitors Using Structure-Based Drug Design. Demonstration of Potential Utility in Treating CNS Disorders such as Huntington's Disease. J.Med.Chem., 57, 2014
4O09	Identification of novel HSP90 / isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington s disease 分子名称: 8-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one, Heat shock protein HSP 90-alpha 著者 Zuccola, H.J, Ernst, J.T. 登録日 2013-12-13 公開日 2014-04-09 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (1.96 Å) 主引用文献 Identification of Novel HSP90 alpha / beta Isoform Selective Inhibitors Using Structure-Based Drug Design. Demonstration of Potential Utility in Treating CNS Disorders such as Huntington's Disease. J.Med.Chem., 57, 2014
2F67	Crystal structure of Nucleoside 2-deoxyribosyltransferase from Trypanosoma brucei at 1.6 A resolution with BENZO[CD]INDOL-2(1H)-ONE bound 分子名称: BENZO[CD]INDOL-2(1H)-ONE, GLYCEROL, Nucleoside 2-deoxyribosyltransferase, ... 著者 Bosch, J, Robien, M.A, Hol, W.G.J, Structural Genomics of Pathogenic Protozoa Consortium (SGPP) 登録日 2005-11-28 公開日 2005-12-06 最終更新日 2023-11-15 実験手法 X-RAY DIFFRACTION (1.6 Å) 主引用文献 Using fragment cocktail crystallography to assist inhibitor design of Trypanosoma brucei nucleoside 2-deoxyribosyltransferase. J.Med.Chem., 49, 2006
4O07	Identification of novel HSP90/isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington's disease 分子名称: 2,7,7-trimethyl-9-[8-(2-methylpropyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-beta-carbolin-5-one, Heat shock protein HSP 90-alpha 著者 Zuccola, H.J, Ernst, J.T. 登録日 2013-12-13 公開日 2014-04-09 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (1.86 Å) 主引用文献 Identification of Novel HSP90 alpha / beta Isoform Selective Inhibitors Using Structure-Based Drug Design. Demonstration of Potential Utility in Treating CNS Disorders such as Huntington's Disease. J.Med.Chem., 57, 2014
4O1M	Toxoplasma gondii Enoyl acyl carrier protein reductase 分子名称: Enoyl-acyl carrier reductase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE 著者 Muench, S.P, Wilkinson, C, Prigge, S.T, Rice, D.W. 登録日 2013-12-16 公開日 2014-02-05 最終更新日 2024-04-03 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 The benzimidazole based drugs show good activity against T. gondii but poor activity against its proposed enoyl reductase enzyme target Bioorg.Med.Chem.Lett., 24, 2014
4O2P	Kinase domain of cSrc in complex with a substituted pyrazolopyrimidine 分子名称: 1-[(2R)-2-chloro-2-phenylethyl]-6-{[2-(morpholin-4-yl)ethyl]sulfanyl}-N-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Proto-oncogene tyrosine-protein kinase Src 著者 Richters, A, Rauh, D. 登録日 2013-12-17 公開日 2015-03-04 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 Combining X-ray Crystallography and Molecular Modeling toward the Optimization of Pyrazolo[3,4-d]pyrimidines as Potent c-Src Inhibitors Active in Vivo against Neuroblastoma. J.Med.Chem., 58, 2015
3A4O	Lyn kinase domain 分子名称: STAUROSPORINE, Tyrosine-protein kinase Lyn 著者 Miyano, N, Kinoshita, T, Tada, T. 登録日 2009-07-11 公開日 2009-12-08 最終更新日 2023-11-01 実験手法 X-RAY DIFFRACTION (3 Å) 主引用文献 Structural basis for the inhibitor recognition of human Lyn kinase domain Bioorg.Med.Chem.Lett., 19, 2009
2F62	Crystal structure of Nucleoside 2-deoxyribosyltransferase from Trypanosoma brucei at 1.5 A resolution with (2-ETHYLPHENYL)METHANOL bound 分子名称: (2-ETHYLPHENYL)METHANOL, GLYCEROL, Nucleoside 2-deoxyribosyltransferase, ... 著者 Bosch, J, Robien, M.A, Hol, W.G.J, Structural Genomics of Pathogenic Protozoa Consortium (SGPP) 登録日 2005-11-28 公開日 2005-12-06 最終更新日 2023-11-15 実験手法 X-RAY DIFFRACTION (1.5 Å) 主引用文献 Using fragment cocktail crystallography to assist inhibitor design of Trypanosoma brucei nucleoside 2-deoxyribosyltransferase. J.Med.Chem., 49, 2006
2FDW	Crystal Structure Of Human Microsomal P450 2A6 with the inhibitor (5-(Pyridin-3-yl)furan-2-yl)methanamine bound 分子名称: (5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE, Cytochrome P450 2A6, PROTOPORPHYRIN IX CONTAINING FE 著者 Yano, J.K, Stout, C.D, Johnson, E.F. 登録日 2005-12-14 公開日 2006-11-28 最終更新日 2023-08-30 実験手法 X-RAY DIFFRACTION (2.05 Å) 主引用文献 Synthetic Inhibitors of Cytochrome P-450 2A6: Inhibitory Activity, Difference Spectra, Mechanism of Inhibition, and Protein Cocrystallization. J.Med.Chem., 49, 2006
2FDD	Crystal structure of HIV protease D545701 bound with GW0385 分子名称: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-3-[(1,3-BENZODIOXOL-5-YLSULFONYL)(ISOBUTYL)AMINO]-2-HYDROXY-1-{4-[(2-METHYL-1,3-THIAZOL-4-YL)METHOXY]BENZYL}PROPYL]CARBAMATE, Gag-Pol polyprotein 著者 Xu, R.X. 登録日 2005-12-13 公開日 2006-02-21 最終更新日 2024-02-14 実験手法 X-RAY DIFFRACTION (1.58 Å) 主引用文献 Ultra-potent P1 modified arylsulfonamide HIV protease inhibitors: The discovery of GW0385. Bioorg.Med.Chem.Lett., 16, 2006
2F2T	Crystal structure of Nucleoside 2-deoxyribosyltransferase from Trypanosoma brucei at 1.7 A resolution with 5-Aminoisoquinoline bound 分子名称: GLYCEROL, ISOQUINOLIN-5-AMINE, Nucleoside 2-deoxyribosyltransferase, ... 著者 Bosch, J, Robien, M.A, Hol, W.G.J, Structural Genomics of Pathogenic Protozoa Consortium (SGPP) 登録日 2005-11-17 公開日 2005-11-22 最終更新日 2023-11-15 実験手法 X-RAY DIFFRACTION (1.7 Å) 主引用文献 Using fragment cocktail crystallography to assist inhibitor design of Trypanosoma brucei nucleoside 2-deoxyribosyltransferase. J.Med.Chem., 49, 2006
2FDU	Microsomal P450 2A6 with the inhibitor N,N-Dimethyl(5-(pyridin-3-yl)furan-2-yl)methanamine bound 分子名称: Cytochrome P450 2A6, N,N-DIMETHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE, PROTOPORPHYRIN IX CONTAINING FE, ... 著者 Yano, J.K, Stout, C.D, Johnson, E.F. 登録日 2005-12-14 公開日 2006-11-28 最終更新日 2023-08-30 実験手法 X-RAY DIFFRACTION (1.85 Å) 主引用文献 Synthetic Inhibitors of Cytochrome P-450 2A6: Inhibitory Activity, Difference Spectra, Mechanism of Inhibition, and Protein Cocrystallization. J.Med.Chem., 49, 2006
2FDV	Microsomal P450 2A6 with the inhibitor N-Methyl(5-(pyridin-3-yl)furan-2-yl)methanamine bound 分子名称: 1,2-ETHANEDIOL, Cytochrome P450 2A6, N-METHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE, ... 著者 Yano, J.K, Stout, C.D, Johnson, E.F. 登録日 2005-12-14 公開日 2006-11-28 最終更新日 2023-08-30 実験手法 X-RAY DIFFRACTION (1.65 Å) 主引用文献 Synthetic Inhibitors of Cytochrome P-450 2A6: Inhibitory Activity, Difference Spectra, Mechanism of Inhibition, and Protein Cocrystallization. J.Med.Chem., 49, 2006
4JZE	Structure of factor VIIA in complex with the inhibitor 2-{2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid 分子名称: 2-{2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid, CALCIUM ION, Factor VIIa (Heavy Chain), ... 著者 Wei, A, Anumula, R. 登録日 2013-04-02 公開日 2013-08-21 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.52 Å) 主引用文献 Discovery of nonbenzamidine factor VIIa inhibitors using a biaryl acid scaffold. Bioorg.Med.Chem.Lett., 23, 2013
4JZD	Structure of factor VIIA in complex with the inhibitor 2-{2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid 分子名称: 2-{2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid, CALCIUM ION, Factor VIIa (Heavy Chain), ... 著者 Jacobson, B.L, Anumula, R. 登録日 2013-04-02 公開日 2013-08-21 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (2.2 Å) 主引用文献 Discovery of nonbenzamidine factor VIIa inhibitors using a biaryl acid scaffold. Bioorg.Med.Chem.Lett., 23, 2013
3H67	Catalytic domain of human Serine/Threonine Phosphatase 5 (PP5c)with two Zn2+ atoms complexed with cantharidic acid 分子名称: (1R,2S,3R,4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid, Serine/threonine-protein phosphatase 5, ZINC ION 著者 Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Talluri, E. 登録日 2009-04-23 公開日 2009-09-29 最終更新日 2023-11-01 実験手法 X-RAY DIFFRACTION (1.65 Å) 主引用文献 Structural basis of serine/threonine phosphatase inhibition by the archetypal small molecules cantharidin and norcantharidin J.Med.Chem., 52, 2009
3H63	Catalytic domain of human Serine/Threonine Phosphatase 5 (PP5c) with two Mn2+ atoms originally soaked with cantharidin (which is present in the structure in the hydrolyzed form) 分子名称: (1R,2S,3R,4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid, MANGANESE (II) ION, Serine/threonine-protein phosphatase 5 著者 Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Talluri, E. 登録日 2009-04-23 公開日 2009-09-29 最終更新日 2023-11-01 実験手法 X-RAY DIFFRACTION (1.3 Å) 主引用文献 Structural basis of serine/threonine phosphatase inhibition by the archetypal small molecules cantharidin and norcantharidin J.Med.Chem., 52, 2009
3H62	Catalytic domain of human Serine/Threonine Phosphatase 5 (PP5c) with two Mn2+ atoms complexed with cantharidic acid 分子名称: (1R,2S,3R,4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid, MANGANESE (II) ION, Serine/threonine-protein phosphatase 5 著者 Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Talluri, E. 登録日 2009-04-23 公開日 2009-09-29 最終更新日 2023-11-01 実験手法 X-RAY DIFFRACTION (1.4 Å) 主引用文献 Structural basis of serine/threonine phosphatase inhibition by the archetypal small molecules cantharidin and norcantharidin J.Med.Chem., 52, 2009

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