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1XMI
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CRYSTAL STRUCTURE OF HUMAN F508A NBD1 DOMAIN WITH ATP
Descriptor:Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION, ADENOSINE-5'-TRIPHOSPHATE
Authors:Lewis, H.A., Zhao, X., Wang, C., Sauder, J.M., Rooney, I., Noland, B.W., Lorimer, D., Kearins, M.C., Conners, K., Condon, B., Maloney, P.C., Guggino, W.B., Hunt, J.F., Emtage, S., Structural GenomiX
Deposit date:2004-10-02
Release date:2004-11-09
Last modified:2018-11-14
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Impact of the delta-F508 Mutation in First Nucleotide-binding Domain of Human Cystic Fibrosis Transmembrane Conductance Regulator on Domain Folding and Structure
J.Biol.Chem., 280, 2005
1XMJ
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CRYSTAL STRUCTURE OF HUMAN DELTAF508 HUMAN NBD1 DOMAIN WITH ATP
Descriptor:Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION, ADENOSINE-5'-TRIPHOSPHATE
Authors:Lewis, H.A., Zhao, X., Wang, C., Sauder, J.M., Rooney, I., Noland, B.W., Lorimer, D., Kearins, M.C., Conners, K., Condon, B., Maloney, P.C., Guggino, W.B., Hunt, J.F., Emtage, S., Structural GenomiX
Deposit date:2004-10-02
Release date:2004-11-09
Last modified:2018-11-14
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Impact of the delta-F508 Mutation in First Nucleotide-binding Domain of Human Cystic Fibrosis Transmembrane Conductance Regulator on Domain Folding and Structure
J.Biol.Chem., 280, 2005
4I5I
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CRYSTAL STRUCTURE OF THE SIRT1 CATALYTIC DOMAIN BOUND TO NAD AND AN EX527 ANALOG
Descriptor:NAD-dependent protein deacetylase sirtuin-1, (6S)-2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-6-carboxamide, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
Authors:Zhao, X., Allison, D., Condon, B., Zhang, F., Gheyi, T., Zhang, A., Ashok, S., Russell, M., Macewan, I., Qian, Y., Jamison, J.A., Luz, J.G.
Deposit date:2012-11-28
Release date:2013-01-23
Last modified:2014-11-12
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:The 2.5 angstrom crystal structure of the SIRT1 catalytic domain bound to nicotinamide adenine dinucleotide (NAD+) and an indole (EX527 analogue) reveals a novel mechanism of histone deacetylase inhibition.
J.Med.Chem., 56, 2013
4MI5
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CRYSTAL STRUCTURE OF THE EZH2 SET DOMAIN
Descriptor:Histone-lysine N-methyltransferase EZH2, SULFATE ION, ZINC ION
Authors:Antonysamy, S., Condon, B., Druzina, Z., Bonanno, J., Gheyi, T., Macewan, I., Zhang, A., Ashok, S., Russell, M., Luz, J.G.
Deposit date:2013-08-30
Release date:2014-01-08
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural Context of Disease-Associated Mutations and Putative Mechanism of Autoinhibition Revealed by X-Ray Crystallographic Analysis of the EZH2-SET Domain.
Plos One, 8, 2013
5KZN
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METABOTROPIC GLUTAMATE RECEPTOR
Descriptor:Metabotropic glutamate receptor 2, N-ACETYL-D-GLUCOSAMINE, MAGNESIUM ION
Authors:Chappell, M.D., Li, R., Smith, S.C., Dressman, B.A., Tromiczak, E.G., Tripp, A.E., Blanco, M.-J., Vetman, T., Quimby, S.J., Matt, J., Britton, T., Fivush, A.M., Schkeryantz, J.M., Mayhugh, D., Erickson, J.A., Bures, M., Jaramillo, C., Carpintero, M., de Diego, J.E., Barberis, M., Garcia-Cerrada, S., Soriano, J.F., Antonysamy, S., Atwell, S., MacEwan, I., Condon, B., Bradley, C., Wang, J., Zhang, A., Conners, K., Groshong, C., Wasserman, S.R., Koss, J.W., Witkin, J.M., Li, X., Overshiner, C., Wafford, K.A., Seidel, W., Wang, X.-S., Heinz, B.A., Swanson, S., Catlow, J., Bedwell, D., Monn, J.A., Mitch, C.H., Ornstein, P.
Deposit date:2016-07-25
Release date:2016-12-28
Last modified:2017-01-04
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery of (1S,2R,3S,4S,5R,6R)-2-Amino-3-[(3,4-difluorophenyl)sulfanylmethyl]-4-hydroxy-bicyclo[3.1.0]hexane-2,6-dicarboxylic Acid Hydrochloride (LY3020371HCl): A Potent, Metabotropic Glutamate 2/3 Receptor Antagonist with Antidepressant-Like Activity.
J. Med. Chem., 59, 2016
5KZQ
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METABOTROPIC GLUTAMATE RECEPTOR IN COMPLEX WITH ANTAGONIST (1~{S},2~{R},3~{S},4~{S},5~{R},6~{R})-2-AZANYL-3-[[3,4-BIS(FLUORANYL)PHENYL]SULFANYLMETHYL]-4-OXIDANYL-BICYCLO[3.1.0]HEXANE-2,6-DICARBOXYLIC ACID
Descriptor:Metabotropic glutamate receptor 2, (1~{S},2~{R},3~{S},4~{S},5~{R},6~{R})-2-azanyl-3-[[3,4-bis(fluoranyl)phenyl]sulfanylmethyl]-4-oxidanyl-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid, N-ACETYL-D-GLUCOSAMINE
Authors:Chappell, M.D., Li, R., Smith, S.C., Dressman, B.A., Tromiczak, E.G., Tripp, A.E., Blanco, M.-J., Vetman, T., Quimby, S.J., Matt, J., Britton, T., Fivush, A.M., Schkeryantz, J.M., Mayhugh, D., Erickson, J.A., Bures, M., Jaramillo, C., Carpintero, M., de Diego, J.E., Barberis, M., Garcia-Cerrada, S., Soriano, J.F., Antonysamy, S., Atwell, S., MacEwan, I., Condon, B., Bradley, C., Wang, J., Zhang, A., Conners, K., Groshong, C., Wasserman, S.R., Koss, J.W., Witkin, J.M., Li, X., Overshiner, C., Wafford, K.A., Seidel, W., Wang, X.-S., Heinz, B.A., Swanson, S., Catlow, J., Bedwell, D., Monn, J.A., Mitch, C.H., Ornstein, P.
Deposit date:2016-07-25
Release date:2016-12-28
Last modified:2017-01-04
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery of (1S,2R,3S,4S,5R,6R)-2-Amino-3-[(3,4-difluorophenyl)sulfanylmethyl]-4-hydroxy-bicyclo[3.1.0]hexane-2,6-dicarboxylic Acid Hydrochloride (LY3020371HCl): A Potent, Metabotropic Glutamate 2/3 Receptor Antagonist with Antidepressant-Like Activity.
J. Med. Chem., 59, 2016
4LSJ
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CRYSTAL STRUCTURE OF THE GLUCOCORTICOID RECEPTOR LIGAND BINDING DOMAIN BOUND TO A DIBENZOXAPINE SULFONAMIDE
Descriptor:Glucocorticoid receptor, D30 peptide, N-{3-[(1Z)-1-(10-methoxydibenzo[b,e]oxepin-11(6H)-ylidene)propyl]phenyl}methanesulfonamide
Authors:Carson, M., Luz, J.G., Clawson, D., Coghlan, M.
Deposit date:2013-07-22
Release date:2014-01-29
Last modified:2014-03-12
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Glucocorticoid receptor modulators informed by crystallography lead to a new rationale for receptor selectivity, function, and implications for structure-based design.
J.Med.Chem., 57, 2014
4YK5
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CRYSTAL STRUCTURES OF MPGES-1 INHIBITOR COMPLEXES
Descriptor:Prostaglandin E synthase, 3-[1-(4-chlorobenzyl)-5-(2-fluoro-2'-methylbiphenyl-4-yl)-3-methyl-1H-indol-2-yl]-2,2-dimethylpropanoic acid, 2-(2-METHOXYETHOXY)ETHANOL, ...
Authors:Luz, J.G., Antonysamy, S., Kuklish, S.L., Fisher, M.J.
Deposit date:2015-03-04
Release date:2015-07-15
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Crystal Structures of mPGES-1 Inhibitor Complexes Form a Basis for the Rational Design of Potent Analgesic and Anti-Inflammatory Therapeutics.
J.Med.Chem., 58, 2015
4YL0
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CRYSTAL STRUCTURES OF MPGES-1 INHIBITOR COMPLEXES
Descriptor:Prostaglandin E synthase, 2-(9-chloro-1H-phenanthro[9,10-d]imidazol-2-yl)benzene-1,3-dicarbonitrile, GLUTATHIONE, ...
Authors:Luz, J.G., Antonysamy, S., Kuklish, S.L., Fisher, M.J.
Deposit date:2015-03-04
Release date:2015-06-10
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Crystal Structures of mPGES-1 Inhibitor Complexes Form a Basis for the Rational Design of Potent Analgesic and Anti-Inflammatory Therapeutics.
J.Med.Chem., 58, 2015
4YL1
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CRYSTAL STRUCTURES OF MPGES-1 INHIBITOR COMPLEXES
Descriptor:Prostaglandin E synthase, 5-(4-tert-butylphenyl)-1-[4-(propan-2-yloxy)phenyl]-1H-indole-2-carboxylic acid, DI(HYDROXYETHYL)ETHER, ...
Authors:Luz, J.G., Antonysamy, S., Kuklish, S.L., Fisher, M.J.
Deposit date:2015-03-04
Release date:2015-06-10
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.41 Å)
Cite:Crystal Structures of mPGES-1 Inhibitor Complexes Form a Basis for the Rational Design of Potent Analgesic and Anti-Inflammatory Therapeutics.
J.Med.Chem., 58, 2015
4YL3
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CRYSTAL STRUCTURES OF MPGES-1 INHIBITOR COMPLEXES
Descriptor:Prostaglandin E synthase, 5-[4-bromo-2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]-2-{[4-(trifluoromethyl)phenyl]ethynyl}pyridine, GLUTATHIONE, ...
Authors:Luz, J.G., Antonysamy, S., Kuklish, S.L., Fisher, M.J.
Deposit date:2015-03-04
Release date:2015-07-08
Method:X-RAY DIFFRACTION (1.41 Å)
Cite:Crystal Structures of mPGES-1 Inhibitor Complexes Form a Basis for the Rational Design of Potent Analgesic and Anti-Inflammatory Therapeutics.
J.Med.Chem., 58, 2015
5BQG
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CRYSTAL STRUCTURE OF MPGES-1 BOUND TO AN INHIBITOR
Descriptor:Prostaglandin E synthase, 2-chloro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide, GLUTATHIONE, ...
Authors:Fisher, M.J., Schiffler, M.A., Kuklish, S.L., Antonysamy, S., Luz, J.G.
Deposit date:2015-05-29
Release date:2016-04-13
Method:X-RAY DIFFRACTION (1.436 Å)
Cite:Discovery and Characterization of 2-Acylaminoimidazole Microsomal Prostaglandin E Synthase-1 Inhibitors.
J.Med.Chem., 59, 2016
5BQH
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DISCOVERY OF A POTENT AND SELECTIVE MPGES-1 INHIBITOR FOR THE TREATMENT OF PAIN
Descriptor:Prostaglandin E synthase, N-[4-(4-chlorophenyl)-1H-imidazol-2-yl]-2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}benzamide, GLUTATHIONE, ...
Authors:Fisher, M.J., Schiffler, M.A., Kuklish, S.L., Antonysamy, S., Luz, J.G.
Deposit date:2015-05-29
Release date:2016-04-13
Method:X-RAY DIFFRACTION (1.601 Å)
Cite:Discovery and Characterization of 2-Acylaminoimidazole Microsomal Prostaglandin E Synthase-1 Inhibitors.
J.Med.Chem., 59, 2016
5BQI
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DISCOVERY OF A POTENT AND SELECTIVE MPGES-1 INHIBITOR FOR THE TREATMENT OF PAIN
Descriptor:Prostaglandin E synthase, 2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}-N-{5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl}pyridine-3-carboxamide, GLUTATHIONE, ...
Authors:Fisher, M.J., Schiffler, M.A., Kuklish, S.L., Antonysamy, S., Luz, J.G.
Deposit date:2015-05-29
Release date:2016-04-13
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Discovery and Characterization of 2-Acylaminoimidazole Microsomal Prostaglandin E Synthase-1 Inhibitors.
J.Med.Chem., 59, 2016
6CCY
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CRYSTAL STRUCTURE OF AKT1 IN COMPLEX WITH A SELECTIVE INHIBITOR
Descriptor:RAC-alpha serine/threonine-protein kinase,PIFtide, (5R)-4-(4-{4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(pyrrolidin-1-yl)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-5-methyl-5,8-dihydropyrido[2,3-d]pyrimidin-7(6H)-one
Authors:Wang, Y., Stout, S.
Deposit date:2018-02-07
Release date:2018-05-02
Last modified:2018-05-16
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Discovery of chiral dihydropyridopyrimidinones as potent, selective and orally bioavailable inhibitors of AKT.
Bioorg. Med. Chem. Lett., 28, 2018