Author results

4KAI
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HCV NS5B GT1B N316 WITH GSK5852A
分子名称:HCV Polymerase, [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid
著者Williams, S.P., Kahler, K.M., Shotwell, J.B.
登録日2013-04-22
公開日2013-05-08
最終更新日2018-12-12
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase.
J.Med.Chem., 57, 2014
4KB7
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HCV NS5B GT1B N316Y WITH CMPD 32
分子名称:HCV Polymerase, 5-cyclopropyl-2-(4-fluorophenyl)-6-[{2-[(3R)-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-3-yl]ethyl}(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide
著者Williams, S.P., Kahler, K.M., Shotwell, J.B.
登録日2013-04-23
公開日2013-05-08
最終更新日2014-03-26
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase.
J.Med.Chem., 57, 2014
4KBI
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HCV NS5B GT1B N316Y WITH CMPD 4
分子名称:HCV Polymerase, 5-cyclopropyl-6-{[(7-fluoro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)methyl](methylsulfonyl)amino}-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
著者Williams, S.P., Kahler, K.M., Shotwell, J.B.
登録日2013-04-23
公開日2013-05-08
最終更新日2014-03-26
実験手法X-RAY DIFFRACTION (2.06 Å)
主引用文献Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase.
J.Med.Chem., 57, 2014
4KE5
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HCV NS5B GT1B N316Y WITH GSK5852
分子名称:HCV Polymerase, [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid
著者Williams, S.P., Kahler, K.M., Shotwell, J.B.
登録日2013-04-25
公開日2013-05-15
最終更新日2014-03-26
実験手法X-RAY DIFFRACTION (2.11 Å)
主引用文献Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase.
J.Med.Chem., 57, 2014
4KHM
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HCV NS5B GT1A WITH GSK5852
分子名称:HCV Polymerase, [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid, SULFATE ION
著者Williams, S.P., Kahler, K.M., Shotwell, J.B.
登録日2013-04-30
公開日2013-05-15
最終更新日2014-03-26
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase.
J.Med.Chem., 57, 2014
4KHR
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HCV NS5B GT1A C316Y WITH GSK5852
分子名称:NS5B RNA-dependent RNA polymerase, SULFATE ION, [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid
著者Williams, S.P., Kahler, K.M., Shotwell, J.B.
登録日2013-05-01
公開日2013-05-29
最終更新日2017-11-15
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase.
J.Med.Chem., 57, 2014
3ETA
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KINASE DOMAIN OF INSULIN RECEPTOR COMPLEXED WITH A PYRROLO PYRIDINE INHIBITOR
分子名称:insulin receptor, kinase domain, 1-(3-{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)-3-(2-phenoxyphenyl)urea
著者Patnaik, S., Stevens, K., Gerding, R., Deanda, F., Shotwell, B., Tang, J., Hamajima, T., Nakamura, H., Leesnitzer, A., Hassell, A., Shewchuk, L., Kumar, R., Lei, H., Chamberlain, S.
登録日2008-10-07
公開日2009-05-26
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Discovery of 3,5-disubstituted-1H-pyrrolo[2,3-b]pyridines as potent inhibitors of the insulin-like growth factor-1 receptor (IGF-1R) tyrosine kinase.
Bioorg.Med.Chem.Lett., 19, 2009
3EKK
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INSULIN RECEPTOR KINASE COMPLEXED WITH AN INHIBITOR
分子名称:Insulin receptor, 2-[(2-{[1-(N,N-dimethylglycyl)-5-methoxy-1H-indol-6-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-fluoro-N-methylbenzamide
著者Chamberlain, S., Atkins, C., Deanda, F., Dumble, M., Gerding, R., Groy, A., Korenchuk, S., Kumar, R., Lei, H., Mook, R., Moorthy, G., Redman, A., Rowland, J., Sabbatini, P., Shewchuk, L.
登録日2008-09-19
公開日2008-12-23
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Discovery of 4,6-bis-anilino-1H-pyrrolo[2,3-d]pyrimidines: Potent inhibitors of the IGF-1R receptor tyrosine kinase.
Bioorg.Med.Chem.Lett., 19, 2009
3EKN
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INSULIN RECEPTOR KINASE COMPLEXED WITH AN INHIBITOR
分子名称:Insulin receptor, 2-fluoro-6-{[2-({2-methoxy-4-[4-(1-methylethyl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
著者Chamberlain, S., Atkins, C., Deanda, F., Dumble, M., Gerding, R., Groy, A., Korenchuk, S., Kumar, R., Lei, H., Mook, R., Moorthy, G., Redman, A., Rowland, J., Shewchuk, L.
登録日2008-09-19
公開日2008-12-30
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Optimization of 4,6-bis-anilino-1H-pyrrolo[2,3-d]pyrimidine IGF-1R tyrosine kinase inhibitors towards JNK selectivity.
Bioorg.Med.Chem.Lett., 19, 2009
3ELJ
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JNK1 COMPLEXED WITH A BIS-ANILINO-PYRROLOPYRIMIDINE INHIBITOR.
分子名称:Mitogen-activated protein kinase 8, 2-fluoro-6-{[2-({2-methoxy-4-[(methylsulfonyl)methyl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
著者Chamberlain, S., Atkins, C., Deanda, F., Dumble, M., Gerding, R., Groy, A., Korenchuk, S., Kumar, R., Lei, H., Mook, R., Moorthy, G., Redman, A., Rowland, J., Shewchuk, L., Vicentini, G., Mosley, J.
登録日2008-09-22
公開日2008-12-30
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Optimization of 4,6-bis-anilino-1H-pyrrolo[2,3-d]pyrimidine IGF-1R tyrosine kinase inhibitors towards JNK selectivity.
Bioorg.Med.Chem.Lett., 19, 2009
4Z0V
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THE STRUCTURE OF HUMAN PDE12 RESIDUES 161-609
分子名称:2',5'-phosphodiesterase 12, MAGNESIUM ION, GLYCEROL
著者Nolte, R.T., Wisely, B., Wang, L., Wood, E.R.
登録日2015-03-26
公開日2015-06-17
最終更新日2015-08-19
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献The Role of Phosphodiesterase 12 (PDE12) as a Negative Regulator of the Innate Immune Response and the Discovery of Antiviral Inhibitors.
J.Biol.Chem., 290, 2015
4Z2B
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THE STRUCTURE OF HUMAN PDE12 RESIDUES 161-609 IN COMPLEX WITH GSK3036342A
分子名称:2',5'-phosphodiesterase 12, SULFATE ION, 1,2-ETHANEDIOL, ...
著者Nolte, R.T., Wisely, B., Wang, L., Wood, E.R.
登録日2015-03-29
公開日2015-06-17
最終更新日2015-08-19
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献The Role of Phosphodiesterase 12 (PDE12) as a Negative Regulator of the Innate Immune Response and the Discovery of Antiviral Inhibitors.
J.Biol.Chem., 290, 2015
6BKX
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NOVEL MODES OF INHIBITION OF WILD-TYPE IDH1: DIRECT COVALENT MODIFICATION OF HIS315 WITH CMPD1
分子名称:Isocitrate dehydrogenase [NADP] cytoplasmic, CALCIUM ION, ISOCITRIC ACID, ...
著者Jakob, C.G., Qiu, W.
登録日2017-11-09
公開日2018-07-25
最終更新日2018-08-22
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018
6BKY
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NOVEL BINDING MODES OF INHIBITION OF WILD-TYPE IDH1: ALLOSTERIC INHIBITION WITH CMPD2
分子名称:Isocitrate dehydrogenase [NADP] cytoplasmic, (2S)-2-hydroxybutanedioic acid, MAGNESIUM ION, ...
著者Jakob, C.G., Qiu, W.
登録日2017-11-09
公開日2018-07-25
最終更新日2018-08-22
実験手法X-RAY DIFFRACTION (2.17 Å)
主引用文献Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018
6BKZ
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NOVEL MODES OF INHIBITION OF WILD-TYPE IDH1: NON-EQUIVALENT ALLOSTERIC INHIBITION WITH CMPD3
分子名称:Isocitrate dehydrogenase [NADP] cytoplasmic, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, (7R)-1-[(4-fluorophenyl)methyl]-N-{3-[(1R)-1-hydroxyethyl]phenyl}-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
著者Jakob, C.G., Qiu, W.
登録日2017-11-09
公開日2018-07-25
最終更新日2018-08-22
実験手法X-RAY DIFFRACTION (2.01 Å)
主引用文献Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018
6BL0
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NOVEL MODES OF INHIBITION OF WILD-TYPE IDH1:DIRECT COVALENT MODIFICATION OF HIS315 WITH CMPD11
分子名称:Isocitrate dehydrogenase [NADP] cytoplasmic, MAGNESIUM ION, ISOCITRIC ACID, ...
著者Jakob, C.G., Qiu, W.
登録日2017-11-09
公開日2018-07-25
最終更新日2018-08-22
実験手法X-RAY DIFFRACTION (2.17 Å)
主引用文献Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018
6BL1
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NOVEL MODES OF INHIBITION OF WILD-TYPE IDH1: DIRECT COVALENT MODIFICATION OF HIS315 WITH CMPD13
分子名称:Isocitrate dehydrogenase [NADP] cytoplasmic, ISOCITRIC ACID, (6aS,7S,9S,10aS)-7-methyl-8-oxo-10a-phenyl-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile, ...
著者Jakob, C.G., Qiu, W.
登録日2017-11-09
公開日2018-07-25
最終更新日2018-08-22
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018
6BL2
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NOVEL MODES OF INHIBITION OF WILD-TYPE IDH1: DIRECT COVALENT MODIFICATION OF HIS315 WITH CMPD15
分子名称:Isocitrate dehydrogenase [NADP] cytoplasmic, CALCIUM ION, ISOCITRIC ACID, ...
著者Jakob, C.G., Qiu, W.
登録日2017-11-09
公開日2018-07-25
最終更新日2018-08-22
実験手法X-RAY DIFFRACTION (1.92 Å)
主引用文献Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018