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3DUH
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STRUCTURE OF INTERLEUKIN-23
Descriptor:Interleukin-12 subunit beta, Interleukin-23 subunit alpha, N-ACETYL-D-GLUCOSAMINE
Authors:Lupardus, P.J., Garcia, K.C.
Deposit date:2008-07-17
Release date:2008-08-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:The structure of interleukin-23 reveals the molecular basis of p40 subunit sharing with interleukin-12.
J.Mol.Biol., 382, 2008
3EEB
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STRUCTURE OF THE V. CHOLERAE RTX CYSTEINE PROTEASE DOMAIN
Descriptor:RTX toxin RtxA, INOSITOL HEXAKISPHOSPHATE, SODIUM ION
Authors:Lupardus, P.J., Shen, A., Bogyo, M., Garcia, K.C.
Deposit date:2008-09-04
Release date:2008-10-21
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Small molecule-induced allosteric activation of the Vibrio cholerae RTX cysteine protease domain
Science, 322, 2008
3LB6
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THE STRUCTURE OF IL-13 IN COMPLEX WITH IL-13RALPHA2
Descriptor:Interleukin-13, Interleukin-13 receptor subunit alpha-2, N-ACETYL-D-GLUCOSAMINE, ...
Authors:Lupardus, P.J., Garcia, K.C., Birnbaum, M.E.
Deposit date:2010-01-07
Release date:2010-03-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.05 Å)
Cite:Molecular basis for shared cytokine recognition revealed in the structure of an unusually high affinity complex between IL-13 and IL-13Ralpha2.
Structure, 18, 2010
3E0G
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STRUCTURE OF THE LEUKEMIA INHIBITORY FACTOR RECEPTOR (LIF-R) DOMAINS D1-D5
Descriptor:Leukemia inhibitory factor receptor, N-ACETYL-D-GLUCOSAMINE, ALPHA-D-MANNOSE, ...
Authors:Lupardus, P.J., Garcia, K.C.
Deposit date:2008-07-31
Release date:2008-09-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Structural organization of a full-length gp130/LIF-R cytokine receptor transmembrane complex.
Mol.Cell, 31, 2008
3GCD
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STRUCTURE OF THE V. CHOLERAE RTX CYSTEINE PROTEASE DOMAIN IN COMPLEX WITH AN AZA-LEUCINE PEPTIDE INHIBITOR
Descriptor:RTX toxin RtxA, ethyl (5S,8S,14S)-14-hydroxy-5,8,11-tris(2-methylpropyl)-3,6,9,12-tetraoxo-1-phenyl-2-oxa-4,7,10,11-tetraazapentadecan-15-oate, INOSITOL HEXAKISPHOSPHATE, ...
Authors:Lupardus, P.J., Garcia, K.C., Shen, A., Bogyo, M.
Deposit date:2009-02-21
Release date:2009-05-26
Last modified:2012-12-12
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Mechanistic and structural insights into the proteolytic activation of Vibrio cholerae MARTX toxin.
Nat.Chem.Biol., 5, 2009
3PA8
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STRUCTURE OF THE C. DIFFICILE TCDB CYSTEINE PROTEASE DOMAIN IN COMPLEX WITH A PEPTIDE INHIBITOR
Descriptor:Toxin B, N-acetylglycyl-N-[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]-L-serinamide, CALCIUM ION, ...
Authors:Lupardus, P.J., Garcia, K.C.
Deposit date:2010-10-18
Release date:2010-12-15
Last modified:2012-12-12
Method:X-RAY DIFFRACTION (2 Å)
Cite:Rational design of inhibitors and activity-based probes targeting Clostridium difficile virulence factor TcdB.
Chem.Biol., 17, 2010
3PEE
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STRUCTURE OF THE C. DIFFICILE TCDB CYSTEINE PROTEASE DOMAIN
Descriptor:Toxin B, CALCIUM ION, INOSITOL HEXAKISPHOSPHATE
Authors:Lupardus, P.J., Garcia, K.C.
Deposit date:2010-10-26
Release date:2011-02-16
Last modified:2011-08-31
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Defining an allosteric circuit in the cysteine protease domain of Clostridium difficile toxins.
Nat.Struct.Mol.Biol., 18, 2011
4EHZ
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THE JAK1 KINASE DOMAIN IN COMPLEX WITH INHIBITOR
Descriptor:Tyrosine-protein kinase JAK1, 2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, 1,2-ETHANEDIOL
Authors:Lupardus, P.J., Steffek, M.
Deposit date:2012-04-04
Release date:2012-07-04
Last modified:2013-01-23
Method:X-RAY DIFFRACTION (2.174 Å)
Cite:Discovery and optimization of C-2 methyl imidazopyrrolopyridines as potent and orally bioavailable JAK1 inhibitors with selectivity over JAK2.
J.Med.Chem., 55, 2012
4I5C
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THE JAK1 KINASE DOMAIN IN COMPLEX WITH INHIBITOR
Descriptor:Tyrosine-protein kinase JAK1, 3-oxo-3-[(3R)-3-(pyrrolo[2,3-b][1,2,3]triazolo[4,5-d]pyridin-1(6H)-yl)piperidin-1-yl]propanenitrile, 1,2-ETHANEDIOL
Authors:Fong, R., Lupardus, P.J.
Deposit date:2012-11-28
Release date:2013-05-22
Last modified:2013-06-12
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Novel triazolo-pyrrolopyridines as inhibitors of Janus kinase 1.
Bioorg.Med.Chem.Lett., 23, 2013
4K6Z
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THE JAK1 KINASE DOMAIN IN COMPLEX WITH COMPOUND 37
Descriptor:Tyrosine-protein kinase JAK1, (1R,2S)-2-{[8-oxo-2-(1H-pyrazol-4-yl)-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]amino}cyclopentanecarbonitrile
Authors:Fong, R., Lupardus, P.J.
Deposit date:2013-04-16
Release date:2013-10-02
Last modified:2013-10-23
Method:X-RAY DIFFRACTION (2.73 Å)
Cite:Design and evaluation of novel 8-oxo-pyridopyrimidine Jak1/2 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4LXZ
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STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH SAHA (VORINOSTAT)
Descriptor:Histone deacetylase 2, ZINC ION, CALCIUM ION, ...
Authors:Fong, R., Lupardus, P.J.
Deposit date:2013-07-30
Release date:2013-08-21
Last modified:2013-10-02
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Histone Deacetylase (HDAC) Inhibitor Kinetic Rate Constants Correlate with Cellular Histone Acetylation but Not Transcription and Cell Viability.
J.Biol.Chem., 288, 2013
4LY1
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STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH INHIBITOR 4-(ACETYLAMINO)-N-[2-AMINO-5-(THIOPHEN-2-YL)PHENYL]BENZAMIDE
Descriptor:Histone deacetylase 2, ZINC ION, CALCIUM ION, ...
Authors:Fong, R., Lupardus, P.J.
Deposit date:2013-07-30
Release date:2013-08-21
Last modified:2013-10-02
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Histone Deacetylase (HDAC) Inhibitor Kinetic Rate Constants Correlate with Cellular Histone Acetylation but Not Transcription and Cell Viability.
J.Biol.Chem., 288, 2013
4PO6
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CRYSTAL STRUCTURE OF THE HUMAN TYK2 FERM AND SH2 DOMAINS WITH AN IFNAR1 INTRACELLULAR PEPTIDE
Descriptor:Non-receptor tyrosine-protein kinase TYK2, Interferon alpha/beta receptor 1, GLYCEROL
Authors:Wallweber, H.J.A., Lupardus, P.J.
Deposit date:2014-02-25
Release date:2014-04-02
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Structural basis of IFN receptor recognition by TYK2
Nat.Struct.Mol.Biol., 2014
5H8F
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STRUCTURE OF THE APO HUMAN GLUN1/GLUN2A LBD
Descriptor:Glutamate receptor ionotropic, NMDA 2A, NMDA 1, ...
Authors:Wallweber, H.J.A., Lupardus, P.J.
Deposit date:2015-12-23
Release date:2016-02-24
Last modified:2018-04-18
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Positive Allosteric Modulators of GluN2A-Containing NMDARs with Distinct Modes of Action and Impacts on Circuit Function.
Neuron, 89, 2016
5H8H
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STRUCTURE OF THE HUMAN GLUN1/GLUN2A LBD IN COMPLEX WITH GNE3419
Descriptor:Glutamate receptor ionotropic, NMDA 2A,Glutamate receptor ionotropic, NMDA 2A, ...
Authors:Wallweber, H.J.A., Lupardus, P.J.
Deposit date:2015-12-23
Release date:2016-02-24
Last modified:2018-04-18
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Positive Allosteric Modulators of GluN2A-Containing NMDARs with Distinct Modes of Action and Impacts on Circuit Function.
Neuron, 89, 2016
5H8N
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STRUCTURE OF THE HUMAN GLUN1/GLUN2A LBD IN COMPLEX WITH NAM
Descriptor:Glutamate receptor ionotropic, NMDA 2A,Glutamate receptor ionotropic, NMDA 2A, ...
Authors:Wallweber, H.J.A., Lupardus, P.J.
Deposit date:2015-12-23
Release date:2016-02-24
Last modified:2018-04-18
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Positive Allosteric Modulators of GluN2A-Containing NMDARs with Distinct Modes of Action and Impacts on Circuit Function.
Neuron, 89, 2016
5H8Q
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STRUCTURE OF THE HUMAN GLUN1/GLUN2A LBD IN COMPLEX WITH GNE8324
Descriptor:Glutamate receptor ionotropic, NMDA 2A,Glutamate receptor ionotropic, NMDA 2A, ...
Authors:Wallweber, H.J.A., Lupardus, P.J.
Deposit date:2015-12-23
Release date:2016-02-24
Last modified:2018-04-18
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Positive Allosteric Modulators of GluN2A-Containing NMDARs with Distinct Modes of Action and Impacts on Circuit Function.
Neuron, 89, 2016
5H8S
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STRUCTURE OF THE HUMAN GLUA2 LBD IN COMPLEX WITH GNE3419
Descriptor:Glutamate receptor 2,Glutamate receptor 2, GLUTAMIC ACID, 7-[[ethyl(phenyl)amino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one, ...
Authors:Wallweber, H.J.A., Lupardus, P.J.
Deposit date:2015-12-23
Release date:2016-02-24
Last modified:2018-04-18
Method:X-RAY DIFFRACTION (1.703 Å)
Cite:Positive Allosteric Modulators of GluN2A-Containing NMDARs with Distinct Modes of Action and Impacts on Circuit Function.
Neuron, 89, 2016
5I2K
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STRUCTURE OF THE HUMAN GLUN1/GLUN2A LBD IN COMPLEX WITH 7-{[ETHYL(4-FLUOROPHENYL)AMINO]METHYL}-N,2-DIMETHYL-5-OXO-5H-[1,3]THIAZOLO[3,2-A]PYRIMIDINE-3-CARBOXAMIDE (COMPOUND 19)
Descriptor:Glutamate receptor ionotropic, NMDA 2A, NMDA 1, ...
Authors:Wallweber, H.J.A., Lupardus, P.J.
Deposit date:2016-02-09
Release date:2016-03-16
Last modified:2016-04-06
Method:X-RAY DIFFRACTION (2.86 Å)
Cite:Discovery of GluN2A-Selective NMDA Receptor Positive Allosteric Modulators (PAMs): Tuning Deactivation Kinetics via Structure-Based Design.
J.Med.Chem., 59, 2016
5I2N
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STRUCTURE OF THE HUMAN GLUN1/GLUN2A LBD IN COMPLEX WITH N-ETHYL-7-{[2-FLUORO-3-(TRIFLUOROMETHYL)PHENYL]METHYL}-2-METHYL-5-OXO-5H-[1,3]THIAZOLO[3,2-A]PYRIMIDINE-3-CARBOXAMIDE (COMPOUND 29)
Descriptor:Glutamate receptor ionotropic, NMDA 2A, NMDA 1, ...
Authors:Wallweber, H.J.A., Lupardus, P.J.
Deposit date:2016-02-09
Release date:2016-03-16
Last modified:2016-04-06
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Discovery of GluN2A-Selective NMDA Receptor Positive Allosteric Modulators (PAMs): Tuning Deactivation Kinetics via Structure-Based Design.
J.Med.Chem., 59, 2016
5IXD
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STRUCTURE OF HUMAN JAK1 FERM/SH2 IN COMPLEX WITH IFN LAMBDA RECEPTOR
Descriptor:Tyrosine-protein kinase JAK1, Interferon lambda receptor 1, CITRIC ACID
Authors:Ferrao, R., Wallweber, H.J.A., Lupardus, P.J.
Deposit date:2016-03-23
Release date:2016-05-18
Last modified:2016-07-06
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:The Structural Basis for Class II Cytokine Receptor Recognition by JAK1.
Structure, 24, 2016
5IXI
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STRUCTURE OF HUMAN JAK1 FERM/SH2 IN COMPLEX WITH IFNLR1/IL10RA CHIMERA
Descriptor:Tyrosine-protein kinase JAK1, Chimera protein of Interferon lambda receptor 1 and Interleukin-10 receptor subunit alpha
Authors:Ferrao, R., Wallweber, H.J.A., Lupardus, P.J.
Deposit date:2016-03-23
Release date:2016-05-18
Last modified:2016-07-06
Method:X-RAY DIFFRACTION (2.57 Å)
Cite:The Structural Basis for Class II Cytokine Receptor Recognition by JAK1.
Structure, 24, 2016
5KCJ
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STRUCTURE OF THE HUMAN GLUN1/GLUN2A LBD IN COMPLEX WITH GNE6901
Descriptor:Glutamate receptor ionotropic, NMDA 2A, NMDA 1, ...
Authors:Wallweber, H.J.A., Lupardus, P.J.
Deposit date:2016-06-06
Release date:2016-07-13
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Positive Allosteric Modulators of GluN2A-Containing NMDARs with Distinct Modes of Action and Impacts on Circuit Function.
Neuron, 89, 2016
5KDT
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STRUCTURE OF THE HUMAN GLUN1/GLUN2A LBD IN COMPLEX WITH GNE0723
Descriptor:Glutamate receptor ionotropic, NMDA 2A, NMDA 1, ...
Authors:Wallweber, H.J.A., Lupardus, P.J.
Deposit date:2016-06-08
Release date:2016-07-13
Method:X-RAY DIFFRACTION (2.44 Å)
Cite:Discovery of GluN2A-Selective NMDA Receptor Positive Allosteric Modulators (PAMs): Tuning Deactivation Kinetics via Structure-Based Design.
J. Med. Chem., 59, 2016
5TP9
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STRUCTURE OF THE HUMAN GLUN1/GLUN2A LBD IN COMPLEX WITH COMPOUND 2 (GNE9178)
Descriptor:Glutamate receptor ionotropic, NMDA 2A, NMDA 1, ...
Authors:Wallweber, H.J.A., Lupardus, P.J.
Deposit date:2016-10-20
Release date:2016-11-30
Last modified:2017-02-08
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:GluN2A-Selective Pyridopyrimidinone Series of NMDAR Positive Allosteric Modulators with an Improved in Vivo Profile.
ACS Med Chem Lett, 8, 2017
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