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PDB: 59 件
6XM2
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BU of 6xm2 by Molmil
The structure of the 4A11.v7 antibody in complex with human TGFb2
分子名称: 4A11.v7 heavy chain Fab (VH-CH1) IgG1 humanized, 4A11.v7 kappa light chain Fab (VL-CL) humanized, Transforming growth factor beta-2
著者Lupardus, P.J, Yin, J.P.
登録日2020-06-29
公開日2021-07-07
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献TGF beta 2 and TGF beta 3 isoforms drive fibrotic disease pathogenesis.
Sci Transl Med, 13, 2021
3LB6
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BU of 3lb6 by Molmil
The structure of IL-13 in complex with IL-13Ralpha2
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Interleukin-13, ...
著者Lupardus, P.J, Garcia, K.C, Birnbaum, M.E.
登録日2010-01-07
公開日2010-03-16
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (3.05 Å)
主引用文献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
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
分子名称: INOSITOL HEXAKISPHOSPHATE, RTX toxin RtxA, SODIUM ION, ...
著者Lupardus, P.J, Garcia, K.C, Shen, A, Bogyo, M.
登録日2009-02-21
公開日2009-05-26
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Mechanistic and structural insights into the proteolytic activation of Vibrio cholerae MARTX toxin.
Nat.Chem.Biol., 5, 2009
6N7B
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BU of 6n7b by Molmil
Structure of the human JAK1 kinase domain with compound 38
分子名称: GLYCEROL, N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrazolo[4,3-c]pyridine-7-carboxamide, Tyrosine-protein kinase JAK1
著者Lupardus, P.J, Brown, D.
登録日2018-11-27
公開日2019-04-24
最終更新日2019-05-15
実験手法X-RAY DIFFRACTION (1.81 Å)
主引用文献Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling.
Bioorg.Med.Chem.Lett., 29, 2019
6N79
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BU of 6n79 by Molmil
Structure of the human JAK1 kinase domain with compound 20
分子名称: GLYCEROL, N-{5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide, Tyrosine-protein kinase JAK1
著者Lupardus, P.J, Brown, D.
登録日2018-11-27
公開日2019-04-24
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.27 Å)
主引用文献Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling.
Bioorg.Med.Chem.Lett., 29, 2019
6N7C
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BU of 6n7c by Molmil
Structure of the human JAK1 kinase domain with compound 56
分子名称: GLYCEROL, N-[5-(3-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, Tyrosine-protein kinase JAK1
著者Lupardus, P.J, Brown, D.
登録日2018-11-27
公開日2019-04-24
最終更新日2019-05-15
実験手法X-RAY DIFFRACTION (1.69 Å)
主引用文献Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling.
Bioorg.Med.Chem.Lett., 29, 2019
6N78
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BU of 6n78 by Molmil
Structure of the human JAK1 kinase domain with compound 21
分子名称: GLYCEROL, N-{3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methyl-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide, Tyrosine-protein kinase JAK1
著者Lupardus, P.J, Brown, D.
登録日2018-11-27
公開日2019-04-24
最終更新日2019-05-15
実験手法X-RAY DIFFRACTION (1.83 Å)
主引用文献Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling.
Bioorg.Med.Chem.Lett., 29, 2019
6N7A
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BU of 6n7a by Molmil
Structure of the human JAK1 kinase domain with compound 39
分子名称: GLYCEROL, N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]-2-methyl-2H-pyrazolo[4,3-c]pyridine-7-carboxamide, Tyrosine-protein kinase JAK1
著者Lupardus, P.J, Brown, D.
登録日2018-11-27
公開日2019-04-24
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (1.33 Å)
主引用文献Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling.
Bioorg.Med.Chem.Lett., 29, 2019
6N77
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BU of 6n77 by Molmil
Structure of the human JAK1 kinase domain with compound 15
分子名称: GLYCEROL, N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, Tyrosine-protein kinase JAK1
著者Lupardus, P.J, Brown, D.
登録日2018-11-27
公開日2019-04-24
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling.
Bioorg.Med.Chem.Lett., 29, 2019
6N7D
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BU of 6n7d by Molmil
Structure of the human JAK1 kinase domain with compound 54
分子名称: GLYCEROL, N-[5-(6-methoxy-1H-indazol-5-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, Tyrosine-protein kinase JAK1
著者Lupardus, P.J, Brown, D.
登録日2018-11-27
公開日2019-04-24
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling.
Bioorg.Med.Chem.Lett., 29, 2019
3EEB
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BU of 3eeb by Molmil
Structure of the V. cholerae RTX cysteine protease domain
分子名称: INOSITOL HEXAKISPHOSPHATE, RTX toxin RtxA, SODIUM ION
著者Lupardus, P.J, Shen, A, Bogyo, M, Garcia, K.C.
登録日2008-09-04
公開日2008-10-21
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Small molecule-induced allosteric activation of the Vibrio cholerae RTX cysteine protease domain
Science, 322, 2008
3DUH
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BU of 3duh by Molmil
Structure of Interleukin-23
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Interleukin-12 subunit beta, Interleukin-23 subunit alpha
著者Lupardus, P.J, Garcia, K.C.
登録日2008-07-17
公開日2008-08-19
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献The structure of interleukin-23 reveals the molecular basis of p40 subunit sharing with interleukin-12.
J.Mol.Biol., 382, 2008
3E0G
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BU of 3e0g by Molmil
Structure of the Leukemia Inhibitory Factor Receptor (LIF-R) domains D1-D5
分子名称: 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, ...
著者Lupardus, P.J, Garcia, K.C.
登録日2008-07-31
公開日2008-09-23
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献Structural organization of a full-length gp130/LIF-R cytokine receptor transmembrane complex.
Mol.Cell, 31, 2008
3PEE
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BU of 3pee by Molmil
Structure of the C. difficile TcdB cysteine protease domain
分子名称: CALCIUM ION, INOSITOL HEXAKISPHOSPHATE, Toxin B
著者Lupardus, P.J, Garcia, K.C.
登録日2010-10-26
公開日2011-02-16
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Defining an allosteric circuit in the cysteine protease domain of Clostridium difficile toxins.
Nat.Struct.Mol.Biol., 18, 2011
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
分子名称: CALCIUM ION, INOSITOL HEXAKISPHOSPHATE, N-acetylglycyl-N-[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]-L-serinamide, ...
著者Lupardus, P.J, Garcia, K.C.
登録日2010-10-18
公開日2010-12-15
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Rational design of inhibitors and activity-based probes targeting Clostridium difficile virulence factor TcdB.
Chem.Biol., 17, 2010
4EHZ
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BU of 4ehz by Molmil
The Jak1 kinase domain in complex with inhibitor
分子名称: 1,2-ETHANEDIOL, 2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK1
著者Lupardus, P.J, Steffek, M.
登録日2012-04-04
公開日2012-07-04
最終更新日2013-01-23
実験手法X-RAY DIFFRACTION (2.174 Å)
主引用文献Discovery and optimization of C-2 methyl imidazopyrrolopyridines as potent and orally bioavailable JAK1 inhibitors with selectivity over JAK2.
J.Med.Chem., 55, 2012
5D6C
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BU of 5d6c by Molmil
Structure of 4497 Fab bound to synthetic wall teichoic acid fragment
分子名称: 4-O-[2-acetamido-2-deoxy-beta-D-glucopyranosyl]-5-O-phosphono-D-ribitol, 4497 antibody IgG1 (VH and CH1), 4497 antibody IgK (VL and CL), ...
著者Lupardus, P.J, Fong, R.
登録日2015-08-12
公開日2015-11-11
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.72 Å)
主引用文献Novel antibody-antibiotic conjugate eliminates intracellular S. aureus.
Nature, 527, 2015
4LXZ
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BU of 4lxz by Molmil
Structure of Human HDAC2 in complex with SAHA (vorinostat)
分子名称: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CALCIUM ION, Histone deacetylase 2, ...
著者Fong, R, Lupardus, P.J.
登録日2013-07-30
公開日2013-08-21
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Histone Deacetylase (HDAC) Inhibitor Kinetic Rate Constants Correlate with Cellular Histone Acetylation but Not Transcription and Cell Viability.
J.Biol.Chem., 288, 2013
5IXD
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BU of 5ixd by Molmil
Structure of human JAK1 FERM/SH2 in complex with IFN lambda receptor
分子名称: CITRIC ACID, Interferon lambda receptor 1, Tyrosine-protein kinase JAK1
著者Ferrao, R, Wallweber, H.J.A, Lupardus, P.J.
登録日2016-03-23
公開日2016-05-18
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.85 Å)
主引用文献The Structural Basis for Class II Cytokine Receptor Recognition by JAK1.
Structure, 24, 2016
6WDQ
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BU of 6wdq by Molmil
IL23/IL23R/IL12Rb1 signaling complex
分子名称: 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, ...
著者Jude, K.M, Ely, L.K, Glassman, C.R, Thomas, C, Spangler, J.B, Lupardus, P.J, Garcia, K.C.
登録日2020-04-01
公開日2021-02-24
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (3.4 Å)
主引用文献Structural basis for IL-12 and IL-23 receptor sharing reveals a gateway for shaping actions on T versus NK cells.
Cell, 184, 2021
7RCO
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BU of 7rco by Molmil
Crystal structure of human TGF-beta-2 bound to 4A11.V2 Fab
分子名称: 4A11.V2 Fab Heavy Chain, 4A11.V2 Fab Light Chain, Transforming growth factor beta-2
著者Yin, J, Lupardus, P.J, Sudhamsu, J.
登録日2021-07-07
公開日2021-09-29
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Dramatic activation of an antibody by a single amino acid change in framework.
Sci Rep, 11, 2021
8V52
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BU of 8v52 by Molmil
Crystal structure of 2A10 Fab bound to Human TGF-beta3
分子名称: 2A10 Fab Heavy Chain, 2A10 Fab Light chain, Transforming growth factor beta-3
著者Yin, J, Lupardus, P.J.
登録日2023-11-30
公開日2024-04-10
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Isoform-selective TGF-beta 3 inhibition for systemic sclerosis.
Med, 5, 2024
5H8Q
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Structure of the human GluN1/GluN2A LBD in complex with GNE8324
分子名称: 6-[[ethyl-(4-fluorophenyl)amino]methyl]-2,3-dihydro-1~{H}-cyclopenta[3,4][1,3]thiazolo[1,4-~{a}]pyrimidin-8-one, ACETATE ION, GLUTAMIC ACID, ...
著者Wallweber, H.J.A, Lupardus, P.J.
登録日2015-12-23
公開日2016-02-24
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献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
分子名称: 4-[[(4-fluorophenyl)sulfonylamino]methyl]-~{N}-(pyridin-3-ylmethyl)benzamide, CALCIUM ION, GLUTAMIC ACID, ...
著者Wallweber, H.J.A, Lupardus, P.J.
登録日2015-12-23
公開日2016-02-24
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献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)
分子名称: 7-{[ethyl(4-fluorophenyl)amino]methyl}-N,2-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide, GLUTAMIC ACID, GLYCINE, ...
著者Wallweber, H.J.A, Lupardus, P.J.
登録日2016-02-09
公開日2016-03-16
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.86 Å)
主引用文献Discovery of GluN2A-Selective NMDA Receptor Positive Allosteric Modulators (PAMs): Tuning Deactivation Kinetics via Structure-Based Design.
J.Med.Chem., 59, 2016

 

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