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3LB6
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BU of 3lb6 by Molmil
The structure of IL-13 in complex with IL-13Ralpha2
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Interleukin-13, ...
Authors:Lupardus, P.J, Garcia, K.C, Birnbaum, M.E.
Deposit date:2010-01-07
Release date:2010-03-16
Last modified:2021-10-13
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
3DUH
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BU of 3duh by Molmil
Structure of Interleukin-23
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Interleukin-12 subunit beta, Interleukin-23 subunit alpha
Authors:Lupardus, P.J, Garcia, K.C.
Deposit date:2008-07-17
Release date:2008-08-19
Last modified:2023-08-30
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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BU of 3eeb by Molmil
Structure of the V. cholerae RTX cysteine protease domain
Descriptor: INOSITOL HEXAKISPHOSPHATE, RTX toxin RtxA, 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:2024-02-21
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Small molecule-induced allosteric activation of the Vibrio cholerae RTX cysteine protease domain
Science, 322, 2008
3GCD
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BU of 3gcd by Molmil
Structure of the V. cholerae RTX cysteine protease domain in complex with an aza-Leucine peptide inhibitor
Descriptor: INOSITOL HEXAKISPHOSPHATE, RTX toxin RtxA, SODIUM ION, ...
Authors:Lupardus, P.J, Garcia, K.C, Shen, A, Bogyo, M.
Deposit date:2009-02-21
Release date:2009-05-26
Last modified:2023-09-06
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
4EHZ
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BU of 4ehz by Molmil
The Jak1 kinase domain in complex with inhibitor
Descriptor: 1,2-ETHANEDIOL, 2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK1
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
3E0G
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BU of 3e0g by Molmil
Structure of the Leukemia Inhibitory Factor Receptor (LIF-R) domains D1-D5
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Leukemia inhibitory factor receptor, ...
Authors:Lupardus, P.J, Garcia, K.C.
Deposit date:2008-07-31
Release date:2008-09-23
Last modified:2021-10-20
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
3PA8
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BU of 3pa8 by Molmil
Structure of the C. difficile TcdB cysteine protease domain in complex with a peptide inhibitor
Descriptor: CALCIUM ION, INOSITOL HEXAKISPHOSPHATE, N-acetylglycyl-N-[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]-L-serinamide, ...
Authors:Lupardus, P.J, Garcia, K.C.
Deposit date:2010-10-18
Release date:2010-12-15
Last modified:2023-09-06
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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BU of 3pee by Molmil
Structure of the C. difficile TcdB cysteine protease domain
Descriptor: CALCIUM ION, INOSITOL HEXAKISPHOSPHATE, Toxin B
Authors:Lupardus, P.J, Garcia, K.C.
Deposit date:2010-10-26
Release date:2011-02-16
Last modified:2023-09-06
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
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
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
6WDQ
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BU of 6wdq by Molmil
IL23/IL23R/IL12Rb1 signaling complex
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Interleukin-12 receptor subunit beta-1, ...
Authors:Jude, K.M, Ely, L.K, Glassman, C.R, Thomas, C, Spangler, J.B, Lupardus, P.J, Garcia, K.C.
Deposit date:2020-04-01
Release date:2021-02-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:Structural basis for IL-12 and IL-23 receptor sharing reveals a gateway for shaping actions on T versus NK cells.
Cell, 184, 2021
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: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
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:2017-02-01
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
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
6DWA
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BU of 6dwa by Molmil
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:2023-10-11
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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BU of 6dwi by Molmil
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
6E2P
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BU of 6e2p by Molmil
Structure of human JAK2 FERM/SH2 in complex with Leptin Receptor
Descriptor: Leptin receptor, SULFATE ION, Tyrosine-protein kinase JAK2
Authors:Ferrao, R, Lupardus, P.J, Wallweber, H.J.A.
Deposit date:2018-07-11
Release date:2018-08-08
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.83 Å)
Cite:Receptor-mediated dimerization of JAK2 FERM domains is required for JAK2 activation.
Elife, 7, 2018
6E2Q
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BU of 6e2q by Molmil
Structure of human JAK2 FERM/SH2 in complex with Erythropoietin Receptor
Descriptor: Erythropoietin receptor, Tyrosine-protein kinase JAK2
Authors:Ferrao, R, Lupardus, P.J.
Deposit date:2018-07-11
Release date:2018-08-08
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Receptor-mediated dimerization of JAK2 FERM domains is required for JAK2 activation.
Elife, 7, 2018
4I5C
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BU of 4i5c by Molmil
The Jak1 kinase domain in complex with inhibitor
Descriptor: 1,2-ETHANEDIOL, 3-oxo-3-[(3R)-3-(pyrrolo[2,3-b][1,2,3]triazolo[4,5-d]pyridin-1(6H)-yl)piperidin-1-yl]propanenitrile, Tyrosine-protein kinase JAK1
Authors:Fong, R, Lupardus, P.J.
Deposit date:2012-11-28
Release date:2013-05-22
Last modified:2023-12-06
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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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
4LXZ
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BU of 4lxz by Molmil
Structure of Human HDAC2 in complex with SAHA (vorinostat)
Descriptor: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CALCIUM ION, Histone deacetylase 2, ...
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 (1.85 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
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:2024-02-28
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Structural basis of IFN receptor recognition by TYK2
Nat.Struct.Mol.Biol., 2014
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

 

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