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PDB: 59 results

5H8H
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Structure of the human GluN1/GluN2A LBD in complex with GNE3419
Descriptor: 7-[[ethyl(phenyl)amino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one, ACETATE ION, CALCIUM ION, ...
Authors:Wallweber, H.J.A, Lupardus, P.J.
Deposit date:2015-12-23
Release date:2016-02-24
Last modified:2024-10-16
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
5H8F
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Structure of the apo human GluN1/GluN2A LBD
Descriptor: GLUTAMIC ACID, GLYCEROL, GLYCINE, ...
Authors:Wallweber, H.J.A, Lupardus, P.J.
Deposit date:2015-12-23
Release date:2016-02-24
Last modified:2024-10-30
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
5H8S
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Structure of the human GluA2 LBD in complex with GNE3419
Descriptor: 7-[[ethyl(phenyl)amino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one, CACODYLATE ION, GLUTAMIC ACID, ...
Authors:Wallweber, H.J.A, Lupardus, P.J.
Deposit date:2015-12-23
Release date:2016-02-24
Last modified:2023-09-27
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
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: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, GLUTAMIC ACID, ...
Authors:Wallweber, H.J.A, Lupardus, P.J.
Deposit date:2016-02-09
Release date:2016-03-16
Last modified:2023-09-27
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
6TRO
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BU of 6tro by Molmil
Crystal structure of the T-cell receptor GVY01 bound to HLA A2*01-GVYDGREHTV
Descriptor: Beta-2-microglobulin, MAGE-A4 peptide (amino acids 230-239), MHC class I antigen, ...
Authors:Coles, C.H, McMurran, C, Lloyd, A, Hibbert, L, Lupardus, P.J, Cole, D.K, Harper, S.
Deposit date:2019-12-19
Release date:2020-06-24
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (3 Å)
Cite:T cell receptor interactions with human leukocyte antigen govern indirect peptide selectivity for the cancer testis antigen MAGE-A4.
J.Biol.Chem., 295, 2020
6TRN
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BU of 6trn by Molmil
Crystal structure of HLA A2*01-AVYDGREHTV
Descriptor: 1,2-ETHANEDIOL, Beta-2-microglobulin, MAGE-A4 peptide (amino acids 230-239) variant, ...
Authors:Coles, C.H, McMurran, C, Lloyd, A, Hibbert, L, Lupardus, P.J, Cole, D.K, Harper, S.
Deposit date:2019-12-19
Release date:2020-06-24
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:T cell receptor interactions with human leukocyte antigen govern indirect peptide selectivity for the cancer testis antigen MAGE-A4.
J.Biol.Chem., 295, 2020
6NW2
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BU of 6nw2 by Molmil
Structure of human RIPK1 kinase domain in complex with compound 11
Descriptor: (5R)-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide, Receptor-interacting serine/threonine-protein kinase 1
Authors:Fong, R, Lupardus, P.J.
Deposit date:2019-02-05
Release date:2019-05-01
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Potent and selective inhibitors of receptor-interacting protein kinase 1 that lack an aromatic back pocket group.
Bioorg.Med.Chem.Lett., 29, 2019
6O94
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BU of 6o94 by Molmil
Structure of the IRAK4 kinase domain with compound 17
Descriptor: CALCIUM ION, Interleukin-1 receptor-associated kinase 4, N-{5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-2-(morpholin-4-yl)-1H-benzimidazol-6-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
Authors:Yu, C, Drobnick, J, Bryan, M.C, Kiefer, J, Lupardus, P.J.
Deposit date:2019-03-13
Release date:2019-05-22
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Development of Potent and Selective Pyrazolopyrimidine IRAK4 Inhibitors.
J.Med.Chem., 62, 2019
6O9D
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Structure of the IRAK4 kinase domain with compound 5
Descriptor: Interleukin-1 receptor-associated kinase 4, N-{7-[4-(aminomethyl)piperidin-1-yl]quinolin-6-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
Authors:Yu, C, Drobnick, J, Bryan, M.C, Kiefer, J, Lupardus, P.J.
Deposit date:2019-03-13
Release date:2019-05-22
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2.51 Å)
Cite:Development of Potent and Selective Pyrazolopyrimidine IRAK4 Inhibitors.
J.Med.Chem., 62, 2019
6O8U
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BU of 6o8u by Molmil
Crystal structure of IRAK4 in complex with compound 23
Descriptor: GLYCEROL, Interleukin-1 receptor-associated kinase 4, N-[2,2-dimethyl-6-(morpholin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, ...
Authors:Kiefer, J.R, Yu, C, Drobnick, J, Bryan, M.C, Lupardus, P.J.
Deposit date:2019-03-12
Release date:2019-05-22
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Development of Potent and Selective Pyrazolopyrimidine IRAK4 Inhibitors.
J.Med.Chem., 62, 2019
6O95
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BU of 6o95 by Molmil
Structure of the IRAK4 kinase domain with compound 41
Descriptor: Interleukin-1 receptor-associated kinase 4, N-[(2R)-2-(hydroxymethyl)-2-methyl-6-(morpholin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, SULFATE ION
Authors:Yu, C, Drobnick, J, Bryan, M.C, Kiefer, J, Lupardus, P.J.
Deposit date:2019-03-13
Release date:2019-05-22
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Development of Potent and Selective Pyrazolopyrimidine IRAK4 Inhibitors.
J.Med.Chem., 62, 2019
6UYA
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BU of 6uya by Molmil
Crystal structure of Compound 19 bound to IRAK4
Descriptor: Interleukin-1 receptor-associated kinase 4, N-{2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(morpholin-4-yl)-1-oxo-2,3-dihydro-1H-isoindol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide, SULFATE ION
Authors:Kiefer, J.R, Bryan, M.C, Lupardus, P.J, Zarrin, A.A, Rajapaksa, N.S, Gobbi, A, Drobnick, J, Kolesnikov, A, Liang, J, Do, S.
Deposit date:2019-11-12
Release date:2019-11-20
Last modified:2020-04-01
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Discovery of Potent Benzolactam IRAK4 Inhibitors with Robust in Vivo Activity.
Acs Med.Chem.Lett., 11, 2020
6NYH
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BU of 6nyh by Molmil
Structure of human RIPK1 kinase domain in complex with GNE684
Descriptor: (5S)-N-[(3S)-7-methoxy-1-methyl-2-oxo-2,3,4,5-tetrahydro-1H-pyrido[3,4-b]azepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide, IODIDE ION, Receptor-interacting serine/threonine-protein kinase 1
Authors:Fong, R, Lupardus, P.J.
Deposit date:2019-02-11
Release date:2019-05-29
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:RIP1 inhibition blocks inflammatory diseases but not tumor growth or metastases.
Cell Death Differ., 27, 2020
4PO6
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BU of 4po6 by Molmil
Crystal structure of the human TYK2 FERM and SH2 domains with an IFNAR1 intracellular peptide
Descriptor: GLYCEROL, Interferon alpha/beta receptor 1, Non-receptor tyrosine-protein kinase TYK2
Authors:Wallweber, H.J.A, Lupardus, P.J.
Deposit date:2014-02-25
Release date:2014-04-02
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Structural basis of IFN receptor recognition by TYK2
Nat.Struct.Mol.Biol., 2014
5KDT
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BU of 5kdt by Molmil
Structure of the human GluN1/GluN2A LBD in complex with GNE0723
Descriptor: (1~{R},2~{R})-2-[7-[[5-chloranyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxidanylidene-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile, ACETATE ION, GLUTAMIC ACID, ...
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
5KCJ
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BU of 5kcj by Molmil
Structure of the human GluN1/GluN2A LBD in complex with GNE6901
Descriptor: 7-[(4-fluoranylphenoxy)methyl]-3-[(1~{R},2~{R})-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one, ACETATE ION, GLUTAMIC ACID, ...
Authors:Wallweber, H.J.A, Lupardus, P.J.
Deposit date:2016-06-06
Release date:2016-07-13
Last modified:2024-10-30
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
5IXI
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BU of 5ixi by Molmil
Structure of human JAK1 FERM/SH2 in complex with IFNLR1/IL10RA chimera
Descriptor: Chimera protein of Interferon lambda receptor 1 and Interleukin-10 receptor subunit alpha, Tyrosine-protein kinase JAK1
Authors:Ferrao, R, Wallweber, H.J.A, Lupardus, P.J.
Deposit date:2016-03-23
Release date:2016-05-18
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.57 Å)
Cite:The Structural Basis for Class II Cytokine Receptor Recognition by JAK1.
Structure, 24, 2016
5TPA
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BU of 5tpa by Molmil
Structure of the human GluN1/GluN2A LBD in complex with compound 9 (GNE3500)
Descriptor: (1R,2R)-2-(2-{[5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-6-yl)cyclopropane-1-carbonitrile, GLUTAMIC ACID, GLYCINE, ...
Authors:Wallweber, H.J.A, Lupardus, P.J.
Deposit date:2016-10-20
Release date:2016-11-30
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:GluN2A-Selective Pyridopyrimidinone Series of NMDAR Positive Allosteric Modulators with an Improved in Vivo Profile.
ACS Med Chem Lett, 8, 2017
5TP9
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BU of 5tp9 by Molmil
Structure of the human GluN1/GluN2A LBD in complex with compound 2 (GNE9178)
Descriptor: 7-{[5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-N-ethyl-2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide, ACETATE ION, CALCIUM ION, ...
Authors:Wallweber, H.J.A, Lupardus, P.J.
Deposit date:2016-10-20
Release date:2016-11-30
Last modified:2024-10-16
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
4K6Z
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BU of 4k6z by Molmil
The Jak1 kinase domain in complex with compound 37
Descriptor: (1R,2S)-2-{[8-oxo-2-(1H-pyrazol-4-yl)-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]amino}cyclopentanecarbonitrile, Tyrosine-protein kinase JAK1
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
4LY1
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BU of 4ly1 by Molmil
Structure of Human HDAC2 in complex with inhibitor 4-(acetylamino)-N-[2-amino-5-(thiophen-2-yl)phenyl]benzamide
Descriptor: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 4-(acetylamino)-N-[2-amino-5-(thiophen-2-yl)phenyl]benzamide, CALCIUM ION, ...
Authors:Fong, R, Lupardus, P.J.
Deposit date:2013-07-30
Release date:2013-08-21
Last modified:2023-09-20
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
6DWA
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Structure of the 4497 Antibody Fab fragment bound to a Staphylococcus aureus wall techoic acid analog
Descriptor: 4-O-[2-acetamido-2-deoxy-beta-D-glucopyranosyl]-1-O-phosphono-D-ribitol, 4497 Fab Heavy Chain, 4497 Fab Light Chain
Authors:Fong, R, Lupardus, P.J.
Deposit date:2018-06-26
Release date:2018-08-29
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.922 Å)
Cite:Structural investigation of human S. aureus-targeting antibodies that bind wall teichoic acid.
MAbs, 10, 2018
6DWC
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BU of 6dwc by Molmil
Structure of the apo 4497 antibody Fab fragment
Descriptor: 4497 Fab Heavy Chain, 4497 Fab Light Chain, ACETATE ION, ...
Authors:Fong, R, Lupardus, P.J.
Deposit date:2018-06-26
Release date:2018-08-29
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Structural investigation of human S. aureus-targeting antibodies that bind wall teichoic acid.
MAbs, 10, 2018
6DW2
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BU of 6dw2 by Molmil
Structure of the 6078 Antibody Fab fragment bound to a Staphylococcus aureus wall techoic acid analog
Descriptor: 4-O-[2-acetamido-2-deoxy-beta-D-glucopyranosyl]-1-O-phosphono-D-ribitol, 6078 Fab heavy chain, 6078 Fab light chain, ...
Authors:Fong, R, Lupardus, P.J.
Deposit date:2018-06-26
Release date:2018-08-29
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural investigation of human S. aureus-targeting antibodies that bind wall teichoic acid.
MAbs, 10, 2018
6DWI
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Structure of the 4462 Antibody Fab fragment bound to a Staphylococcus aureus wall techoic acid analog
Descriptor: 4-O-[2-acetamido-2-deoxy-beta-D-glucopyranosyl]-1-O-phosphono-D-ribitol, 4462 Fab Heavy chain, 4462 Fab Light Chain, ...
Authors:Fong, R, Lupardus, P.J.
Deposit date:2018-06-26
Release date:2018-08-29
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Structural investigation of human S. aureus-targeting antibodies that bind wall teichoic acid.
MAbs, 10, 2018

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