4XHD
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![BU of 4xhd by Molmil](/molmil-images/mine/4xhd) | STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN WITH COMPOUND-1 | Descriptor: | 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 | Authors: | Khan, J.A, Camac, D.M. | Deposit date: | 2015-01-05 | Release date: | 2015-01-28 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | 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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2QG6
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2QL6
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![BU of 2ql6 by Molmil](/molmil-images/mine/2ql6) | human nicotinamide riboside kinase (NRK1) | Descriptor: | (1R)-1-[4-(AMINOCARBONYL)-1,3-THIAZOL-2-YL]-1,4-ANHYDRO-D-RIBITOL, ADENOSINE-5'-DIPHOSPHATE, nicotinamide riboside kinase 1 | Authors: | Khan, J.A, Xiang, S, Tong, L. | Deposit date: | 2007-07-12 | Release date: | 2007-10-02 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal structure of human nicotinamide riboside kinase Structure, 15, 2007
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2A8J
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2A8M
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2A8L
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2A8I
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![BU of 2a8i by Molmil](/molmil-images/mine/2a8i) | Crystal Structure of human Taspase1 | Descriptor: | Threonine aspartase 1 | Authors: | Khan, J.A, Dunn, B.M, Tong, L. | Deposit date: | 2005-07-08 | Release date: | 2005-11-01 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structure of Human Taspase1, a Crucial Protease Regulating the Function of MLL. Structure, 13, 2005
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2GVL
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![BU of 2gvl by Molmil](/molmil-images/mine/2gvl) | Crystal Structure of Murine NMPRTase | Descriptor: | Nicotinamide phosphoribosyltransferase | Authors: | Khan, J.A, Tao, X, Tong, L. | Deposit date: | 2006-05-02 | Release date: | 2006-07-25 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | 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
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![BU of 2gvj by Molmil](/molmil-images/mine/2gvj) | Crystal Structure of Human NMPRTase in complex with FK866 | Descriptor: | (2E)-N-{4-[1-(benzenecarbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide, Nicotinamide phosphoribosyltransferase | Authors: | Khan, J.A, Tao, X, Tong, L. | Deposit date: | 2006-05-02 | Release date: | 2006-06-20 | Last modified: | 2016-11-09 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | 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
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![BU of 2gvg by Molmil](/molmil-images/mine/2gvg) | Crystal Structure of human NMPRTase and its complex with NMN | Descriptor: | BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION | Authors: | Khan, J.A, Tao, X, Tong, L. | Deposit date: | 2006-05-02 | Release date: | 2006-06-20 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Molecular basis for the inhibition of human NMPRTase, a novel target for anticancer agents. Nat.Struct.Mol.Biol., 13, 2006
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1DTZ
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![BU of 1dtz by Molmil](/molmil-images/mine/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. | Descriptor: | APO LACTOFERRIN | Authors: | Khan, J.A, Kumar, P, Paramasivam, M, Srinivasan, A, Yadav, R.S, Sahani, M.S, Singh, T.P. | Deposit date: | 2000-01-13 | Release date: | 2001-06-20 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | 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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1T3G
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1I6Q
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![BU of 1i6q by Molmil](/molmil-images/mine/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 | Descriptor: | CARBONATE ION, FE (III) ION, LACTOFERRIN | Authors: | Khan, J.A, Kumar, P, Srinivasan, A, Singh, T.P. | Deposit date: | 2001-03-03 | Release date: | 2001-11-07 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | 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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6XP9
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1XEQ
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![BU of 1xeq by Molmil](/molmil-images/mine/1xeq) | Crystal tructure of RNA binding domain of influenza B virus non-structural protein | Descriptor: | BROMIDE ION, Nonstructural protein NS1 | Authors: | Khan, J.A, Yin, C, Krug, R.M, Montelione, G.T, Tong, L, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2004-09-11 | Release date: | 2005-09-20 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | 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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7T9H
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![BU of 7t9h by Molmil](/molmil-images/mine/7t9h) | HIV Integrase in complex with Compound-15 | Descriptor: | (2S)-tert-butoxy[2-methyl-4-(4-methylphenyl)quinolin-3-yl]acetic acid, Integrase, MAGNESIUM ION | Authors: | Khan, J.A, Lewis, H, Kish, K. | Deposit date: | 2021-12-19 | Release date: | 2022-04-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | 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
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![BU of 7t9o by Molmil](/molmil-images/mine/7t9o) | HIV Integrase in complex with Compound-25 | Descriptor: | (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, ... | Authors: | Khan, J.A, Lewis, H, Kish, K. | Deposit date: | 2021-12-19 | Release date: | 2022-04-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | 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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7U2U
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![BU of 7u2u by Molmil](/molmil-images/mine/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 | Descriptor: | (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 | Authors: | Khan, J.A, lewis, H, Kish, K. | Deposit date: | 2022-02-24 | Release date: | 2022-06-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.839 Å) | Cite: | 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
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![BU of 7trb by Molmil](/molmil-images/mine/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 | Descriptor: | (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 | Authors: | Khan, J.A, Ruzanov, M. | Deposit date: | 2022-01-28 | Release date: | 2022-06-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | 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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5QJ2
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![BU of 5qj2 by Molmil](/molmil-images/mine/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 | Descriptor: | 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, ... | Authors: | Khan, J.A. | Deposit date: | 2018-09-26 | Release date: | 2019-02-06 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (2.82 Å) | Cite: | Potent Triazolopyridine Myeloperoxidase Inhibitors. ACS Med Chem Lett, 9, 2018
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5QJ3
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![BU of 5qj3 by Molmil](/molmil-images/mine/5qj3) | CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH COMPOUND-24 AKA 7-({4-CHLORO-3'-FLUORO-[1,1'- BIPHENYL]-3-YL}METHOXY)-3H-[1,2,3]TRIAZOLO[4,5-B]PYRIDIN- 5-AMINE | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 7-[(4-chloro-3'-fluoro[1,1'-biphenyl]-3-yl)methoxy]-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, ... | Authors: | Khan, J.A. | Deposit date: | 2018-09-26 | Release date: | 2019-02-06 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | Potent Triazolopyridine Myeloperoxidase Inhibitors. ACS Med Chem Lett, 9, 2018
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5WDJ
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![BU of 5wdj by Molmil](/molmil-images/mine/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 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 7-(benzyloxy)-1H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine, CALCIUM ION, ... | Authors: | Khan, J.A. | Deposit date: | 2017-07-05 | Release date: | 2018-04-18 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Triazolopyrimidines identified as reversible myeloperoxidase inhibitors. Medchemcomm, 8, 2017
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4NY9
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![BU of 4ny9 by Molmil](/molmil-images/mine/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 | Descriptor: | 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 | Authors: | Khan, J.A, Camac, D.M. | Deposit date: | 2013-12-10 | Release date: | 2014-08-27 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery of the CCR1 antagonist, BMS-817399, for the treatment of rheumatoid arthritis. J.Med.Chem., 57, 2014
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