7T9H
| HIV Integrase in complex with Compound-15 | 分子名称: | (2S)-tert-butoxy[2-methyl-4-(4-methylphenyl)quinolin-3-yl]acetic acid, Integrase, MAGNESIUM ION | 著者 | Khan, J.A, Lewis, H, Kish, K. | 登録日 | 2021-12-19 | 公開日 | 2022-04-06 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.53 Å) | 主引用文献 | Design, Synthesis, and Preclinical Profiling of GSK3739936 (BMS-986180), an Allosteric Inhibitor of HIV-1 Integrase with Broad-Spectrum Activity toward 124/125 Polymorphs. J.Med.Chem., 65, 2022
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7T9O
| HIV Integrase in complex with Compound-25 | 分子名称: | (2S)-tert-butoxy[4-(4,4-dimethylpiperidin-1-yl)-5-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,6-dimethylpyridin-3-yl]acetic acid, GLYCEROL, Integrase, ... | 著者 | Khan, J.A, Lewis, H, Kish, K. | 登録日 | 2021-12-19 | 公開日 | 2022-04-06 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Design, Synthesis, and Preclinical Profiling of GSK3739936 (BMS-986180), an Allosteric Inhibitor of HIV-1 Integrase with Broad-Spectrum Activity toward 124/125 Polymorphs. J.Med.Chem., 65, 2022
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4XHD
| STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN WITH COMPOUND-1 | 分子名称: | GLYCEROL, N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-2-cyclopropylacetamide, Nuclear receptor subfamily 1 group I member 2 | 著者 | Khan, J.A, Camac, D.M. | 登録日 | 2015-01-05 | 公開日 | 2015-01-28 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Developing Adnectins That Target SRC Co-Activator Binding to PXR: A Structural Approach toward Understanding Promiscuity of PXR. J.Mol.Biol., 427, 2015
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4S0T
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4S0S
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7U2U
| CRYSTAL STRUCTURE OF HIV-1 INTEGRASE COMPLEXED WITH Compound-2a AKA (2S)-2-(TERT-BUTOXY)-2-[7-(4,4-DIMETHYLPIPE RIDIN-1-YL)-8-{4-[2-(4-FLUOROPHENYL)ETHOXY]PHENYL}-2,5-DIM ETHYLIMIDAZO[1,2-A]PYRIDIN-6-YL]ACETIC ACID | 分子名称: | (2S)-tert-butoxy[(4S)-7-(4,4-dimethylpiperidin-1-yl)-8-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]acetic acid, Integrase, SULFATE ION | 著者 | Khan, J.A, lewis, H, Kish, K. | 登録日 | 2022-02-24 | 公開日 | 2022-06-08 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.839 Å) | 主引用文献 | Scaffold modifications to the 4-(4,4-dimethylpiperidinyl) 2,6-dimethylpyridinyl class of HIV-1 allosteric integrase inhibitors. Bioorg.Med.Chem., 67, 2022
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7TRB
| CRYSTAL STRUCTURE OF FARNESOID X-ACTIVATED RECEPTOR COMPLEXED WITH COMPOUND-32 AKA (1S,3S)-N-({4-[5-(2-FLUOROPR OPAN-2-YL)-1,2,4-OXADIAZOL-3-YL]BICYCLO[2.2.2]OCTAN-1-YL}M ETHYL)-3-HYDROXY-N-[4'-(2-HYDROXYPROPAN-2-YL)-[1,1'-BIPHEN YL]-3-YL]-3-(TRIFLUOROMETHYL)CYCLOBUTANE-1-CARBOXAMIDE | 分子名称: | (1s,3s)-N-({4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octan-1-yl}methyl)-3-hydroxy-N-[4'-(2-hydroxypropan-2-yl)[1,1'-biphenyl]-3-yl]-3-(trifluoromethyl)cyclobutane-1-carboxamide, Bile acid receptor, co-activator | 著者 | Khan, J.A, Ruzanov, M. | 登録日 | 2022-01-28 | 公開日 | 2022-06-29 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Discovery of BMS-986339, a Pharmacologically Differentiated Farnesoid X Receptor Agonist for the Treatment of Nonalcoholic Steatohepatitis. J.Med.Chem., 65, 2022
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5WDJ
| CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH COMPOUND-6 AKA 7-(BENZYLOXY)-1H-[1,2, 3]TRIAZOLO[4,5-D]PYRIMIDIN-5-AMINE | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 7-(benzyloxy)-1H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine, CALCIUM ION, ... | 著者 | Khan, J.A. | 登録日 | 2017-07-05 | 公開日 | 2018-04-18 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Triazolopyrimidines identified as reversible myeloperoxidase inhibitors. Medchemcomm, 8, 2017
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2QG6
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2QL6
| human nicotinamide riboside kinase (NRK1) | 分子名称: | (1R)-1-[4-(AMINOCARBONYL)-1,3-THIAZOL-2-YL]-1,4-ANHYDRO-D-RIBITOL, ADENOSINE-5'-DIPHOSPHATE, nicotinamide riboside kinase 1 | 著者 | Khan, J.A, Xiang, S, Tong, L. | 登録日 | 2007-07-12 | 公開日 | 2007-10-02 | 最終更新日 | 2017-10-18 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Crystal structure of human nicotinamide riboside kinase Structure, 15, 2007
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1XEQ
| Crystal tructure of RNA binding domain of influenza B virus non-structural protein | 分子名称: | BROMIDE ION, Nonstructural protein NS1 | 著者 | Khan, J.A, Yin, C, Krug, R.M, Montelione, G.T, Tong, L, Northeast Structural Genomics Consortium (NESG) | 登録日 | 2004-09-11 | 公開日 | 2005-09-20 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Conserved surface features form the double-stranded RNA binding site of non-structural protein 1 (NS1) from influenza A and B viruses. J.Biol.Chem., 282, 2007
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1T3G
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6XP9
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2GVL
| Crystal Structure of Murine NMPRTase | 分子名称: | Nicotinamide phosphoribosyltransferase | 著者 | Khan, J.A, Tao, X, Tong, L. | 登録日 | 2006-05-02 | 公開日 | 2006-07-25 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Molecular basis for the inhibition of human NMPRTase, a novel target for anticancer agents. Nat.Struct.Mol.Biol., 13, 2006
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2GVJ
| Crystal Structure of Human NMPRTase in complex with FK866 | 分子名称: | (2E)-N-{4-[1-(benzenecarbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide, Nicotinamide phosphoribosyltransferase | 著者 | Khan, J.A, Tao, X, Tong, L. | 登録日 | 2006-05-02 | 公開日 | 2006-06-20 | 最終更新日 | 2016-11-09 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Molecular basis for the inhibition of human NMPRTase, a novel target for anticancer agents. Nat.Struct.Mol.Biol., 13, 2006
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2GVG
| Crystal Structure of human NMPRTase and its complex with NMN | 分子名称: | BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION | 著者 | Khan, J.A, Tao, X, Tong, L. | 登録日 | 2006-05-02 | 公開日 | 2006-06-20 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Molecular basis for the inhibition of human NMPRTase, a novel target for anticancer agents. Nat.Struct.Mol.Biol., 13, 2006
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2A8M
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2A8L
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2A8I
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2A8J
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1I6Q
| Formation of a protein intermediate and its trapping by the simultaneous crystallization process: Crystal structure of an iron-saturated intermediate in the FE3+ binding pathway of camel lactoferrin at 2.7 resolution | 分子名称: | CARBONATE ION, FE (III) ION, LACTOFERRIN | 著者 | Khan, J.A, Kumar, P, Srinivasan, A, Singh, T.P. | 登録日 | 2001-03-03 | 公開日 | 2001-11-07 | 最終更新日 | 2023-08-09 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Protein intermediate trapped by the simultaneous crystallization process. Crystal structure of an iron-saturated intermediate in the Fe3+ binding pathway of camel lactoferrin at 2.7 a resolution. J.Biol.Chem., 276, 2001
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1DTZ
| STRUCTURE OF CAMEL APO-LACTOFERRIN DEMONSTRATES ITS DUAL ROLE IN SEQUESTERING AND TRANSPORTING FERRIC IONS SIMULTANEOUSLY:CRYSTAL STRUCTURE OF CAMEL APO-LACTOFERRIN AT 2.6A RESOLUTION. | 分子名称: | APO LACTOFERRIN | 著者 | Khan, J.A, Kumar, P, Paramasivam, M, Srinivasan, A, Yadav, R.S, Sahani, M.S, Singh, T.P. | 登録日 | 2000-01-13 | 公開日 | 2001-06-20 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | 主引用文献 | Camel lactoferrin, a transferrin-cum-lactoferrin: crystal structure of camel apolactoferrin at 2.6 A resolution and structural basis of its dual role. J.Mol.Biol., 309, 2001
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6UM8
| HIV Integrase in complex with Compound-14 | 分子名称: | (2S)-tert-butoxy[7-(8-fluoro-5-methyl-3,4-dihydro-2H-1-benzopyran-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid, DI(HYDROXYETHYL)ETHER, Integrase, ... | 著者 | Khan, J.A, Kish, K. | 登録日 | 2019-10-09 | 公開日 | 2020-03-04 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.33 Å) | 主引用文献 | Discovery and Optimization of Novel Pyrazolopyrimidines as Potent and Orally Bioavailable Allosteric HIV-1 Integrase Inhibitors. J.Med.Chem., 63, 2020
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4NY9
| Crystal Structure Of the Human PXR-LBD In Complex With N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-3-hydroxy-3-methylbutanamide | 分子名称: | GLYCEROL, N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-3-hydroxy-3-methylbutanamide, Nuclear receptor subfamily 1 group I member 2 | 著者 | Khan, J.A, Camac, D.M. | 登録日 | 2013-12-10 | 公開日 | 2014-08-27 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Discovery of the CCR1 antagonist, BMS-817399, for the treatment of rheumatoid arthritis. J.Med.Chem., 57, 2014
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5QJ2
| CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) OMPLEX WITH COMPOUND-20 AKA 7-((3-(1-METHYL-1H-PYRAZOL-3- YL)BENZYL)OXY)- 1H-[1,2,3]TRIAZOLO[4,5-B]PYRIDIN-5-AMINE | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 7-{[3-(1-methyl-1H-pyrazol-3-yl)phenyl]methoxy}-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, CALCIUM ION, ... | 著者 | Khan, J.A. | 登録日 | 2018-09-26 | 公開日 | 2019-02-06 | 最終更新日 | 2021-05-12 | 実験手法 | X-RAY DIFFRACTION (2.82 Å) | 主引用文献 | Potent Triazolopyridine Myeloperoxidase Inhibitors. ACS Med Chem Lett, 9, 2018
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