4MIB
 
 | | Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with Compound 48 (N-({(3S)-1-[6-tert-butyl-5-methoxy-8-(2-oxo-1,2-dihydropyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl}methyl)methanesulfonamide) | | 分子名称: | DIMETHYL SULFOXIDE, N-({(3S)-1-[6-tert-butyl-5-methoxy-8-(2-oxo-1,2-dihydropyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl}methyl)methanesulfonamide, RNA-DIRECTED RNA POLYMERASE | | 著者 | Harris, S.F, Villasenor, A.G. | | 登録日 | 2013-08-30 | | 公開日 | 2014-05-07 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Discovery of N-[4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)-3-quinolyl]phenyl]methanesulfonamide (RG7109), a potent inhibitor of the hepatitis C virus NS5B polymerase.
J.Med.Chem., 57, 2014
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4MIA
 | | Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with RG7109 (N-{4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-2,5-dihydropyridin-3-yl)quinolin-3-yl]phenyl}methanesulfonamide) | | 分子名称: | N-{4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-2,5-dihydropyridin-3-yl)quinolin-3-yl]phenyl}methanesulfonamide, RNA-directed RNA polymerase, ZINC ION | | 著者 | Harris, S.F, Villasenor, A.G. | | 登録日 | 2013-08-30 | | 公開日 | 2014-05-07 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Discovery of N-[4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)-3-quinolyl]phenyl]methanesulfonamide (RG7109), a potent inhibitor of the hepatitis C virus NS5B polymerase.
J.Med.Chem., 57, 2014
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6V2F
 | | Crystal structure of the HIV capsid hexamer bound to the small molecule long-acting inhibitor, GS-6207 | | 分子名称: | HIV-1 capsid, N-[(1S)-1-(3-{4-chloro-3-[(methylsulfonyl)amino]-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl}-6-[3-methyl-3-(methylsulfonyl)but-1-yn-1-yl]pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-5,5-difluoro-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide | | 著者 | Appleby, T.C, Link, J.O, Yant, S.R, Villasenor, A.G, Somoza, J.R, Hu, E.Y, Schroeder, S.D, Cihlar, T. | | 登録日 | 2019-11-22 | | 公開日 | 2020-07-01 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Clinical targeting of HIV capsid protein with a long-acting small molecule.
Nature, 584, 2020
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5I6U
 | | The crystal structure of PI3Kdelta with compound 32 | | 分子名称: | 2-[(1S)-1-({6-amino-5-[(1H-pyrazol-4-yl)ethynyl]pyrimidin-4-yl}amino)ethyl]-5-chloro-3-phenylquinazolin-4(3H)-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | 著者 | Somoza, J.R, Villasenor, A.G. | | 登録日 | 2016-02-16 | | 公開日 | 2017-02-22 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.842 Å) | | 主引用文献 | The crystal structure of PI3Kdelta with compound 32
To Be Published
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6AYW
 | | The structure of human CamKII with bound inhibitor | | 分子名称: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Calcium/calmodulin-dependent protein kinase type II subunit delta, N-[2-(dimethylamino)ethyl]-3-[6-(thiophen-2-yl)imidazo[1,2-b]pyridazin-3-yl]benzamide | | 著者 | Somoza, J.R, Villasenor, A.G. | | 登録日 | 2017-09-08 | | 公開日 | 2017-11-15 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | The structure of human CamKII with bound inhibitor
To Be Published
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3FQH
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3FQS
 | | Crystal structure of spleen tyrosine kinase complexed with R406 | | 分子名称: | 6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one, Tyrosine-protein kinase SYK | | 著者 | Kuglstatter, A, Villasenor, A.G. | | 登録日 | 2009-01-07 | | 公開日 | 2009-03-10 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structural insights for design of potent spleen tyrosine kinase inhibitors from crystallographic analysis of three inhibitor complexes.
Chem.Biol.Drug Des., 73, 2009
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4FYN
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4I0R
 | | Crystal structure of spleen tyrosine kinase complexed with 2-(3,4,5-Trimethoxy-phenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid isopropylamide | | 分子名称: | N-(propan-2-yl)-2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide, Tyrosine-protein kinase SYK | | 著者 | Kuglstatter, A, Villasenor, A.G. | | 登録日 | 2012-11-19 | | 公開日 | 2013-10-30 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Pyrrolopyrazines as selective spleen tyrosine kinase inhibitors.
J.Med.Chem., 56, 2013
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5VLO
 | | The structure of human CamKII with bound inhibitor | | 分子名称: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Calcium/calmodulin-dependent protein kinase type II subunit delta, N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-[5-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-4-carboxamide | | 著者 | Somoza, J.R, Villasenor, A.G. | | 登録日 | 2017-04-25 | | 公開日 | 2017-08-23 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Inhibitors of CamKII
To Be Published
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5I4U
 | | The crystal structure of PI3Kdelta with compound 34 | | 分子名称: | 2,4-diamino-6-{[(1S)-1-(5-chloro-4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)ethyl]amino}pyrimidine-5-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | 著者 | Somoza, J.R, Villasenor, A.G. | | 登録日 | 2016-02-12 | | 公開日 | 2017-02-22 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.372 Å) | | 主引用文献 | The Design and Synthesis of Potent, Selective and Metabolically Stable PI3K[delta] Inhibitors
To be published
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3MJ1
 | | X-ray crystal structure of ITK complexed with inhibitor RO5191614 | | 分子名称: | 7-[(4-methylpiperazin-1-yl)methyl]-4-[(3-methyl-1H-pyrazol-5-yl)amino]-2-(tetrahydro-2H-pyran-4-yl)phthalazin-1(2H)-one, Tyrosine-protein kinase ITK/TSK | | 著者 | Kuglstatter, A, Villasenor, A.G. | | 登録日 | 2010-04-12 | | 公開日 | 2010-06-30 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | | 主引用文献 | Crystal structures of IL-2-inducible T cell kinase complexed with inhibitors: insights into rational drug design and activity regulation.
Chem.Biol.Drug Des., 76, 2010
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3MIY
 | | X-ray crystal structure of ITK complexed with sunitinib | | 分子名称: | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbo xamide, Tyrosine-protein kinase ITK/TSK | | 著者 | Kuglstatter, A, Villasenor, A.G. | | 登録日 | 2010-04-12 | | 公開日 | 2010-06-30 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | | 主引用文献 | Crystal structures of IL-2-inducible T cell kinase complexed with inhibitors: insights into rational drug design and activity regulation.
Chem.Biol.Drug Des., 76, 2010
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3MJ2
 | | X-ray crystal structure of ITK complexed with inhibitor BMS-509744 | | 分子名称: | N-[5-({5-[(4-acetylpiperazin-1-yl)carbonyl]-4-methoxy-2-methylphenyl}sulfanyl)-1,3-thiazol-2-yl]-4-({[(1S)-1,2,2-trimethylpropyl]amino}methyl)benzamide, Tyrosine-protein kinase ITK/TSK | | 著者 | Kuglstatter, A, Villasenor, A.G. | | 登録日 | 2010-04-12 | | 公開日 | 2010-06-30 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Crystal structures of IL-2-inducible T cell kinase complexed with inhibitors: insights into rational drug design and activity regulation.
Chem.Biol.Drug Des., 76, 2010
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3NBP
 | | HIV-1 reverse transcriptase with aminopyrimidine inhibitor 2 | | 分子名称: | 4-(4-{[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzenesulfonamide, MANGANESE (II) ION, Reverse transcriptase/ribonuclease H, ... | | 著者 | Harris, S.F, Villasenor, A.G. | | 登録日 | 2010-06-03 | | 公開日 | 2010-08-18 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.95 Å) | | 主引用文献 | Discovery of piperidin-4-yl-aminopyrimidines as HIV-1 reverse transcriptase inhibitors. N-benzyl derivatives with broad potency against resistant mutant viruses.
Bioorg.Med.Chem.Lett., 20, 2010
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6BAB
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6WML
 | | Human TLR8 bound to the potent agonist, GS-9688 (Selgantolimod) | | 分子名称: | (2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Toll-like receptor 8, ... | | 著者 | Appleby, T.C, Perry, J.K, Mish, M, Villasenor, A.G, Mackman, R.L. | | 登録日 | 2020-04-21 | | 公開日 | 2021-02-03 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Discovery of GS-9688 (Selgantolimod) as a Potent and Selective Oral Toll-Like Receptor 8 Agonist for the Treatment of Chronic Hepatitis B.
J.Med.Chem., 63, 2020
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2OIB
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2OIC
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2OID
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3E7O
 | | Crystal Structure of JNK2 | | 分子名称: | Mitogen-activated protein kinase 9, N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide | | 著者 | Kuglstatter, A, Villasenor, A.G. | | 登録日 | 2008-08-18 | | 公開日 | 2008-09-09 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.14 Å) | | 主引用文献 | The crystal structure of JNK2 reveals conformational flexibility in the MAP kinase insert and indicates its involvement in the regulation of catalytic activity.
J.Mol.Biol., 383, 2008
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3FQE
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