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6G97
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BU of 6g97 by Molmil
Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2
分子名称: 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-methoxyethyl)-3~{H}-isoindol-1-one, Mitogen-activated protein kinase 1, SULFATE ION
著者O'Reilly, M.
登録日2018-04-10
公開日2018-05-30
最終更新日2018-06-27
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J. Med. Chem., 61, 2018
6G9H
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BU of 6g9h by Molmil
Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2
分子名称: Mitogen-activated protein kinase 1, SULFATE ION, ~{N}-~{tert}-butyl-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-methyl-ethanamide
著者O'Reilly, M.
登録日2018-04-10
公開日2018-05-30
最終更新日2018-06-27
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J. Med. Chem., 61, 2018
8IF6
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BU of 8if6 by Molmil
Conformational Dynamics of the D53-D3-D14 Complex in Strigolactone Signaling
分子名称: F-box/LRR-repeat MAX2 homolog, SKP1-like protein 20, Strigolactone esterase D14
著者Liu, S.M, Wang, J.
登録日2023-02-17
公開日2023-07-12
最終更新日2023-09-27
実験手法ELECTRON MICROSCOPY (7.09 Å)
主引用文献Conformational Dynamics of the D53-D3-D14 Complex in Strigolactone Signaling.
Plant Cell.Physiol., 64, 2023
6G93
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BU of 6g93 by Molmil
Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2
分子名称: 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one, Mitogen-activated protein kinase 1, SULFATE ION
著者O'Reilly, M.
登録日2018-04-10
公開日2018-05-30
最終更新日2018-06-27
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J. Med. Chem., 61, 2018
6G9J
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BU of 6g9j by Molmil
Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2
分子名称: 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-phenylethyl]ethanamide, Mitogen-activated protein kinase 1, SULFATE ION
著者O'Reilly, M.
登録日2018-04-10
公開日2018-05-30
最終更新日2018-06-27
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J. Med. Chem., 61, 2018
8KG5
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BU of 8kg5 by Molmil
Prefusion RSV F Bound to Lonafarnib and D25 Fab
分子名称: 4-{2-[4-(3,10-DIBROMO-8-CHLORO-6,11-DIHYDRO-5H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDIN-11-YL)PIPERIDIN-1-YL]-2-OXOETHYL}PIPERIDINE-1-CARBOXAMIDE, D25 heavy chain, D25 light chain, ...
著者Yang, Q, Xue, B, Liu, F, Peng, W, Chen, X.
登録日2023-08-17
公開日2024-06-19
実験手法ELECTRON MICROSCOPY (3.17 Å)
主引用文献Farnesyltransferase inhibitor lonafarnib suppresses respiratory syncytial virus infection by blocking conformational change of fusion glycoprotein.
Signal Transduct Target Ther, 9, 2024
5TO8
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BU of 5to8 by Molmil
Selectivity switch between FAK and Pyk2: Macrocyclization of FAK inhibitors improves Pyk2 potency
分子名称: 25-(methylsulfonyl)-8-(trifluoromethyl)-5,17,18,21,22,23,24,25-octahydro-12H-7,11-(azeno)-16,13-(metheno)pyrido[3,2-i]pyrrolo[1,2-q][1,3,7,11,17]pentaazacyclohenicosin-20(6H)-one, Protein-tyrosine kinase 2-beta
著者Newby, Z.E.
登録日2016-10-17
公開日2016-12-21
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.9849 Å)
主引用文献Selectivity switch between FAK and Pyk2: Macrocyclization of FAK inhibitors improves Pyk2 potency.
Bioorg. Med. Chem. Lett., 26, 2016
7UTF
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BU of 7utf by Molmil
Structure-Function characterization of an aldo-keto reductase involved in detoxification of the mycotoxin, deoxynivalenol
分子名称: CITRATE ANION, Putative oxidoreductase, aryl-alcohol dehydrogenase like protein, ...
著者Abraham, N, Schroeter, K.L, Kimber, M.S, Seah, S.Y.K.
登録日2022-04-26
公開日2022-09-07
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structure-function characterization of an aldo-keto reductase involved in detoxification of the mycotoxin, deoxynivalenol.
Sci Rep, 12, 2022
1XWN
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BU of 1xwn by Molmil
solution structure of cyclophilin like 1(PPIL1) and insights into its interaction with SKIP
分子名称: Peptidyl-prolyl cis-trans isomerase like 1
著者Xu, C, Xu, Y, Tang, Y, Wu, J, Shi, Y, Huang, Q, Zhang, Q.
登録日2004-11-01
公開日2005-10-18
最終更新日2024-05-29
実験手法SOLUTION NMR
主引用文献Solution structure of human peptidyl prolyl isomerase like protein 1 and insights into its interaction with SKIP
J.Biol.Chem., 281, 2006
5W0T
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BU of 5w0t by Molmil
Crystal structure of monomeric Msp1 from S. cerevisiae
分子名称: 1,2-ETHANEDIOL, Protein MSP1
著者Keenan, R.J, Wohlever, M.L, Mateja, A.M.
登録日2017-05-31
公開日2017-08-02
最終更新日2019-12-04
実験手法X-RAY DIFFRACTION (2.63 Å)
主引用文献Msp1 Is a Membrane Protein Dislocase for Tail-Anchored Proteins.
Mol. Cell, 67, 2017
4DCH
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BU of 4dch by Molmil
Insights into Glucokinase Activation Mechanism: Observation of Multiple Distinct Protein Conformations
分子名称: (2R)-3-cyclopentyl-2-[4-(methylsulfonyl)phenyl]-N-(1,3-thiazol-2-yl)propanamide, Glucokinase, IODIDE ION, ...
著者Greasley, S.E, Hickey, M, Feng, J, Garcia, E.
登録日2012-01-17
公開日2012-02-08
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Insights into Mechanism of Glucokinase Activation: OBSERVATION OF MULTIPLE DISTINCT PROTEIN CONFORMATIONS.
J.Biol.Chem., 287, 2012
6A0Z
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BU of 6a0z by Molmil
Crystal structure of broadly neutralizing antibody 13D4 bound to H5N1 influenza hemagglutinin, HA head region
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Antibody 13D4, Fab Heavy Chain, ...
著者Li, S, Li, T.
登録日2018-06-06
公開日2018-06-20
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.329 Å)
主引用文献Structural Basis for the Broad, Antibody-Mediated Neutralization of H5N1 Influenza Virus.
J. Virol., 92, 2018
5DRT
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BU of 5drt by Molmil
Crystal structure of Dot1L in complex with inhibitor CPD2 [2-(2-(5-((2-chlorophenoxy)methyl)-1H-tetrazol-1-yl)acetyl)-N-(4-chlorophenyl)hydrazinecarboxamide]
分子名称: 2-({5-[(2-chlorophenoxy)methyl]-1H-tetrazol-1-yl}acetyl)-N-(4-chlorophenyl)hydrazinecarboxamide, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ...
著者Scheufler, C, Gaul, C, Be, C, Moebitz, H.
登録日2015-09-16
公開日2016-06-15
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.69 Å)
主引用文献Discovery of Novel Dot1L Inhibitors through a Structure-Based Fragmentation Approach.
Acs Med.Chem.Lett., 7, 2016
3PUI
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BU of 3pui by Molmil
Cocaine Esterase with mutations G4C, S10C
分子名称: CHLORIDE ION, Cocaine esterase, SODIUM ION
著者Nance, M.R, Tesmer, J.J.G.
登録日2010-12-04
公開日2011-09-21
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.53 Å)
主引用文献Subunit stabilization and polyethylene glycolation of cocaine esterase improves in vivo residence time.
Mol.Pharmacol., 80, 2011
5DSX
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BU of 5dsx by Molmil
Crystal structure of Dot1L in complex with inhibitor CPD10 [6'-chloro-1,4-dimethyl-5'-(2-methyl-6-((4-(methylamino)pyrimidin-2-yl)amino)-1H-indol-1-yl)-[3,3'-bipyridin]-2(1H)-one]
分子名称: 6'-chloro-1,4-dimethyl-5'-(2-methyl-6-{[4-(methylamino)pyrimidin-2-yl]amino}-1H-indol-1-yl)-3,3'-bipyridin-2(1H)-one, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ...
著者Scheufler, C, Gaul, C, Be, C, Moebitz, H.
登録日2015-09-17
公開日2016-06-15
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.41 Å)
主引用文献Discovery of Novel Dot1L Inhibitors through a Structure-Based Fragmentation Approach.
Acs Med.Chem.Lett., 7, 2016
2Z8N
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BU of 2z8n by Molmil
Structural basis for the catalytic mechanism of phosphothreonine lyase
分子名称: 27.5 kDa virulence protein, SULFATE ION
著者Chen, L, Wang, H, Gu, L, Huang, N, Zhou, J.M, Chai, J.
登録日2007-09-07
公開日2007-12-18
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structural basis for the catalytic mechanism of phosphothreonine lyase.
Nat.Struct.Mol.Biol., 15, 2008
6XFV
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BU of 6xfv by Molmil
CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C IN COMPLEX WITH A NOVEL INVERSE AGONIST
分子名称: 1-(4-{(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carbonyl}piperidin-1-yl)ethan-1-one, Nuclear receptor ROR-gamma
著者Sack, J.S.
登録日2020-06-16
公開日2020-08-12
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Discovery of (3S,4S)-3-methyl-3-(4-fluorophenyl)-4-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxyprop-2-yl)phenyl)pyrrolidines as novel ROR gamma t inverse agonists.
Bioorg.Med.Chem.Lett., 30, 2020
5TC0
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BU of 5tc0 by Molmil
Structure-based optimization of 1H-imidazole-2-carboxamides as Axl kinase inhibitors utilizing a Mer mutant surrogate
分子名称: N-(2-{4-[(2S)-4-(methylsulfonyl)morpholin-2-yl]-1,3-thiazol-2-yl}phenyl)-1H-imidazole-2-carboxamide, Tyrosine-protein kinase Mer
著者Hoffman, I.D, Lawson, J.D.
登録日2016-09-13
公開日2017-01-25
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.24 Å)
主引用文献Structure-based optimization of 1H-imidazole-2-carboxamides as Axl kinase inhibitors utilizing a Mer mutant surrogate.
Bioorg. Med. Chem. Lett., 27, 2017
5TD2
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BU of 5td2 by Molmil
Structure-based optimization of 1H-imidazole-2-carboxamides as Axl kinase inhibitors utilizing a Mer mutant surrogate
分子名称: N-[2-{4-[(2S)-4-(methylsulfonyl)morpholin-2-yl]-1,3-thiazol-2-yl}-4-(morpholin-4-yl)phenyl]-1H-imidazole-2-carboxamide, Tyrosine-protein kinase Mer
著者Hoffman, I.D, Lawson, J.D.
登録日2016-09-16
公開日2017-01-25
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.68 Å)
主引用文献Structure-based optimization of 1H-imidazole-2-carboxamides as Axl kinase inhibitors utilizing a Mer mutant surrogate.
Bioorg. Med. Chem. Lett., 27, 2017
5XK6
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BU of 5xk6 by Molmil
Structure of a prenyltransferase soaked with IPP
分子名称: MAGNESIUM ION, PYROPHOSPHATE 2-, SULFATE ION, ...
著者Ko, T.P, Guo, R.T, Liu, W, Chen, C.C, Gao, J.
登録日2017-05-05
公開日2018-01-17
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献"Head-to-Middle" and "Head-to-Tail" cis-Prenyl Transferases: Structure of Isosesquilavandulyl Diphosphate Synthase.
Angew. Chem. Int. Ed. Engl., 57, 2018
6P2K
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BU of 6p2k by Molmil
Crystal structure of AFV00434, an ancestral GH74 enzyme
分子名称: 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, ACETATE ION, CHLORIDE ION, ...
著者Stogios, P.J, Skarina, T, Arnal, G, Brumer, H, Savchenko, A.
登録日2019-05-21
公開日2019-07-31
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Substrate specificity, regiospecificity, and processivity in glycoside hydrolase family 74.
J.Biol.Chem., 294, 2019
8TBP
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BU of 8tbp by Molmil
HLA-DRB1*15:01 in complex with smith antigen
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, HLA class II histocompatibility antigen, DR alpha chain, ...
著者Ting, Y.T, Broury, A, Ooi, J.
登録日2023-06-29
公開日2024-02-21
実験手法X-RAY DIFFRACTION (3.12621117 Å)
主引用文献Smith-specific regulatory T cells halt the progression of lupus nephritis.
Nat Commun, 15, 2024
6P2M
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BU of 6p2m by Molmil
Crystal structure of the Caldicellulosiruptor lactoaceticus GH74 (ClGH74a) enzyme in complex with LLG xyloglucan
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, GLYCEROL, ...
著者Stogios, P.J, Skarina, T, Arnal, G.
登録日2019-05-21
公開日2019-07-31
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Substrate specificity, regiospecificity, and processivity in glycoside hydrolase family 74.
J.Biol.Chem., 294, 2019
6KVE
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BU of 6kve by Molmil
Crystal structure of a GH28 endo-polygalacturonase from Talaromyces leycettanus JCM 12802
分子名称: Endo-polygalacturonase
著者Tu, T, Hakulinen, N, Yao, B.
登録日2019-09-04
公開日2020-09-09
最終更新日2022-03-23
実験手法X-RAY DIFFRACTION (1.32 Å)
主引用文献Structural Insights into the Mechanisms Underlying the Kinetic Stability of GH28 Endo-Polygalacturonase.
J.Agric.Food Chem., 69, 2021
5XK3
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BU of 5xk3 by Molmil
Crystal structure of apo form Isosesquilavandulyl Diphosphate Synthase from Streptomyces sp. strain CNH-189
分子名称: SULFATE ION, Undecaprenyl diphosphate synthase
著者Ko, T.P, Guo, R.T, Liu, W, Chen, C.C, Gao, J.
登録日2017-05-05
公開日2018-01-10
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.996 Å)
主引用文献"Head-to-Middle" and "Head-to-Tail" cis-Prenyl Transferases: Structure of Isosesquilavandulyl Diphosphate Synthase.
Angew. Chem. Int. Ed. Engl., 57, 2018

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