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4LWF
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BU of 4lwf by Molmil
Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ3
分子名称: 4-(5-amino-1,2-oxazol-3-yl)-6-(propan-2-yl)benzene-1,3-diol, Heat shock protein HSP 90-alpha
著者Li, J, Shi, F, Xiong, B, He, J.
登録日2013-07-27
公開日2014-07-30
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Discovery of potent N-(isoxazol-5-yl)amides as HSP90 inhibitors.
Eur.J.Med.Chem., 87, 2014
7MXN
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BU of 7mxn by Molmil
PRMT5(M420T mutant):MEP50 complexed with inhibitor PF-06939999
分子名称: (1S,2S,3S,5R)-3-{[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy}-5-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol, Methylosome protein 50, Protein arginine N-methyltransferase 5
著者McTigue, M, Deng, Y.L, Liu, W, Brooun, A.
登録日2021-05-19
公開日2021-11-17
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献SAM-Competitive PRMT5 Inhibitor PF-06939999 Demonstrates Antitumor Activity in Splicing Dysregulated NSCLC with Decreased Liability of Drug Resistance.
Mol.Cancer Ther., 21, 2022
7MX7
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BU of 7mx7 by Molmil
PRMT5:MEP50 complexed with inhibitor PF-06939999
分子名称: (1S,2S,3S,5R)-3-{[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy}-5-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol, Methylosome protein 50, Protein arginine N-methyltransferase 5
著者McTigue, M, Deng, Y.L, Liu, W, Brooun, A.
登録日2021-05-18
公開日2021-11-17
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.49 Å)
主引用文献SAM-Competitive PRMT5 Inhibitor PF-06939999 Demonstrates Antitumor Activity in Splicing Dysregulated NSCLC with Decreased Liability of Drug Resistance.
Mol.Cancer Ther., 21, 2022
7MXC
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BU of 7mxc by Molmil
PRMT5:MEP50 complexed with adenosine
分子名称: ADENOSINE, Methylosome protein 50, Protein arginine N-methyltransferase 5
著者McTigue, M, Deng, Y.L, Liu, W, Brooun, A.
登録日2021-05-18
公開日2021-11-17
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.41 Å)
主引用文献SAM-Competitive PRMT5 Inhibitor PF-06939999 Demonstrates Antitumor Activity in Splicing Dysregulated NSCLC with Decreased Liability of Drug Resistance.
Mol.Cancer Ther., 21, 2022
7MXA
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BU of 7mxa by Molmil
PRMT5:MEP50 complexed with inhibitor PF-06855800
分子名称: 7-[(5R)-5-C-(4-chloro-3-fluorophenyl)-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Methylosome protein 50, Protein arginine N-methyltransferase 5
著者McTigue, M, Deng, Y.L, Liu, W, Brooun, A.
登録日2021-05-18
公開日2021-11-17
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.713 Å)
主引用文献SAM-Competitive PRMT5 Inhibitor PF-06939999 Demonstrates Antitumor Activity in Splicing Dysregulated NSCLC with Decreased Liability of Drug Resistance.
Mol.Cancer Ther., 21, 2022
7MXG
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BU of 7mxg by Molmil
PRMT5(M420T mutant):MEP50 complexed with inhibitor PF-06855800
分子名称: 7-[(5R)-5-C-(4-chloro-3-fluorophenyl)-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Methylosome protein 50, Protein arginine N-methyltransferase 5
著者McTigue, M, Deng, Y.L, Liu, W, Brooun, A.
登録日2021-05-19
公開日2021-11-17
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.395 Å)
主引用文献SAM-Competitive PRMT5 Inhibitor PF-06939999 Demonstrates Antitumor Activity in Splicing Dysregulated NSCLC with Decreased Liability of Drug Resistance.
Mol.Cancer Ther., 21, 2022
5Z0S
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BU of 5z0s by Molmil
Crystal structure of FGFR1 kinase domain in complex with a novel inhibitor
分子名称: 1-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)sulfonyl]-6-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazolo[4,3-b]pyridine, Fibroblast growth factor receptor 1
著者Liu, Q, Xu, Y.
登録日2017-12-20
公開日2018-12-26
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Structure-Based Discovery of a Series of 5H-Pyrrolo[2,3-b]pyrazine FGFR Kinase Inhibitors
Molecules, 23, 2018
3NUP
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BU of 3nup by Molmil
CDK6 (monomeric) in complex with inhibitor
分子名称: 4-[3-(1-methylethyl)-1H-pyrazol-4-yl]-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine, Cell division protein kinase 6
著者Chopra, R.
登録日2010-07-07
公開日2010-12-22
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献4-(Pyrazol-4-yl)-pyrimidines as selective inhibitors of cyclin-dependent kinase 4/6.
J.Med.Chem., 53, 2010
3NUX
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BU of 3nux by Molmil
CDK6 (monomeric) in complex with inhibitor
分子名称: 4-[5-chloro-3-(1-methylethyl)-1H-pyrazol-4-yl]-N-(5-piperazin-1-ylpyridin-2-yl)pyrimidin-2-amine, Cell division protein kinase 6
著者Chopra, R.
登録日2010-07-07
公開日2010-12-22
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献4-(Pyrazol-4-yl)-pyrimidines as selective inhibitors of cyclin-dependent kinase 4/6.
J.Med.Chem., 53, 2010
6IFE
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BU of 6ife by Molmil
A Glycoside Hydrolase Family 43 beta-Xylosidase
分子名称: Beta-xylosidase, GLYCEROL
著者Li, N, Liu, Y, Zhang, R, Zhou, J.P, Huang, Z.X.
登録日2018-09-20
公開日2019-03-13
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.804 Å)
主引用文献Biochemical and structural properties of a low-temperature-active glycoside hydrolase family 43 beta-xylosidase: Activity and instability at high neutral salt concentrations.
Food Chem, 301, 2019
4I9Z
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BU of 4i9z by Molmil
Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors
分子名称: 5-bromo-2-{5-[(4-methylpiperazin-1-yl)acetyl]-2-propoxyphenyl}-6-(propan-2-yl)pyrimidin-4(3H)-one, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ...
著者Ren, J, Chen, T, Xu, Y.
登録日2012-12-05
公開日2014-01-01
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.08 Å)
主引用文献Exploration of the 5-bromopyrimidin-4(3H)-ones as potent inhibitors of PDE5.
Bioorg.Med.Chem.Lett., 23, 2013
4IA0
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BU of 4ia0 by Molmil
Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors
分子名称: 5-bromo-2-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-6-octylpyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ...
著者Ren, J, Chen, T, Xu, Y.
登録日2012-12-05
公開日2014-01-01
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.17 Å)
主引用文献Exploration of the 5-bromopyrimidin-4(3H)-ones as potent inhibitors of PDE5.
Bioorg.Med.Chem.Lett., 23, 2013
5VFD
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BU of 5vfd by Molmil
Diazabicyclooctenone ETX2514 bound to Class D beta lactamase OXA-24 from A. baumannii
分子名称: (2S,5R)-1-formyl-4-methyl-5-[(sulfooxy)amino]-1,2,5,6-tetrahydropyridine-2-carboxamide, (2S,5R)-4-methyl-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide, Beta-lactamase, ...
著者Olivier, N.B, Lahiri, S.
登録日2017-04-07
公開日2017-06-07
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献ETX2514 is a broad-spectrum beta-lactamase inhibitor for the treatment of drug-resistant Gram-negative bacteria including Acinetobacter baumannii.
Nat Microbiol, 2, 2017
6YMW
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BU of 6ymw by Molmil
Cryo-EM structure of yeast mitochondrial RNA polymerase transcription initiation complex
分子名称: Chains: N, Chains: T, DNA-directed RNA polymerase, ...
著者Das, K, Patel, S.S.
登録日2020-04-10
公開日2020-12-09
最終更新日2023-10-18
実験手法ELECTRON MICROSCOPY (3.71 Å)
主引用文献Cryo-EM Structures Reveal Transcription Initiation Steps by Yeast Mitochondrial RNA Polymerase.
Mol.Cell, 81, 2021
5YE7
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BU of 5ye7 by Molmil
The crystal structure of Lp-PLA2 in complex with a novel inhibitor
分子名称: N-[4-[(4-naphthalen-2-yloxyphenyl)sulfamoyl]phenyl]ethanamide, Platelet-activating factor acetylhydrolase, SULFATE ION
著者Liu, Q.F, Xu, Y.C.
登録日2017-09-15
公開日2018-07-25
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.312 Å)
主引用文献Structure-Guided Discovery of Novel, Potent, and Orally Bioavailable Inhibitors of Lipoprotein-Associated Phospholipase A2.
J. Med. Chem., 60, 2017
5YE9
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BU of 5ye9 by Molmil
The crystal structure of Lp-PLA2 in complex with a novel inhibitor
分子名称: N-[4-[(3-cyano-4-naphthalen-2-yloxy-phenyl)sulfamoyl]phenyl]ethanamide, Platelet-activating factor acetylhydrolase, SULFATE ION
著者Liu, Q.F, Xu, Y.C.
登録日2017-09-15
公開日2018-07-25
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.876 Å)
主引用文献Structure-Guided Discovery of Novel, Potent, and Orally Bioavailable Inhibitors of Lipoprotein-Associated Phospholipase A2.
J. Med. Chem., 60, 2017
5YE8
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BU of 5ye8 by Molmil
The crystal structure of Lp-PLA2 in complex with a novel inhibitor
分子名称: N-[3,4-bis(fluoranyl)phenyl]methanesulfonamide, Platelet-activating factor acetylhydrolase
著者Liu, Q.F, Xu, Y.C.
登録日2017-09-15
公開日2018-07-25
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.851 Å)
主引用文献Structure-Guided Discovery of Novel, Potent, and Orally Bioavailable Inhibitors of Lipoprotein-Associated Phospholipase A2.
J. Med. Chem., 60, 2017
5YEA
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BU of 5yea by Molmil
The crystal structure of Lp-PLA2 in complex with a novel inhibitor
分子名称: 4-[[4-[4-chloranyl-3-(trifluoromethyl)phenoxy]-3-cyano-phenyl]sulfamoyl]benzoic acid, Platelet-activating factor acetylhydrolase, SULFATE ION
著者Liu, Q.F, Xu, Y.C.
登録日2017-09-15
公開日2018-07-25
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.805 Å)
主引用文献Structure-Guided Discovery of Novel, Potent, and Orally Bioavailable Inhibitors of Lipoprotein-Associated Phospholipase A2.
J. Med. Chem., 60, 2017
8CJ8
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BU of 8cj8 by Molmil
Arabidopsis thaliana Phosphoenolpyruvate carboxylase PPC1 mutant A651V in complex with L-malate
分子名称: (2S)-2-hydroxybutanedioic acid, CHLORIDE ION, Phosphoenolpyruvate carboxylase 1
著者Haesaerts, S, Loris, R, Larsen, P.B.
登録日2023-02-12
公開日2024-02-21
実験手法X-RAY DIFFRACTION (3.48991847 Å)
主引用文献Amino acid changes that deregulate PHOSPHOENOLPYRUVATE CARBOXYLASE in plants
To Be Published
8CJ5
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Arabidopsis thaliana Phosphoenolpyruvate carboxylase PPC1 A651V mutant with bound phosphate
分子名称: PHOSPHATE ION, Phosphoenolpyruvate carboxylase 1
著者Haesaerts, S, Loris, R, Larsen, P.
登録日2023-02-12
公開日2024-02-21
実験手法X-RAY DIFFRACTION (3.00135279 Å)
主引用文献Amino acid changes that deregulate PHOSPHOENOLPYRUVATE CARBOXYLASE in plants
To Be Published
8C9M
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BU of 8c9m by Molmil
HERV-K Gag immature lattice
分子名称: Gag protein
著者Krebs, A.-S, Liu, H.-F, Zhou, Y, Rey, J.S, Levintov, L, Perilla, J.R, Bartesaghi, A, Zhang, P.
登録日2023-01-23
公開日2023-02-01
最終更新日2024-07-24
実験手法ELECTRON MICROSCOPY (3.2 Å)
主引用文献Molecular architecture and conservation of an immature human endogenous retrovirus.
Biorxiv, 2023
5VOL
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BU of 5vol by Molmil
Bacint_04212 ferulic acid esterase
分子名称: CALCIUM ION, ISOPROPYL ALCOHOL, Putative esterase
著者Koropatkin, N.M, Cann, I, Mackie, R.I.
登録日2017-05-03
公開日2017-07-19
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Biochemical and Structural Analyses of Two Cryptic Esterases in Bacteroides intestinalis and their Synergistic Activities with Cognate Xylanases.
J. Mol. Biol., 429, 2017
5ILA
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BU of 5ila by Molmil
Deg9 protease domain
分子名称: Protease Do-like 9
著者Ouyang, M, Liu, L, Li, X.Y, Zhao, S, Zhang, L.X.
登録日2016-03-04
公開日2017-03-08
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (3.001 Å)
主引用文献The crystal structure of Deg9 reveals a novel octameric-type HtrA protease
Nat Plants, 3, 2017
8OJY
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BU of 8ojy by Molmil
Arabidopsis thaliana Phosphoenolpyruvate carboxylase PPC1 T778 mutant with bound malate
分子名称: (2S)-2-hydroxybutanedioic acid, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ...
著者Loris, R, Haesaerts, S, Larsen, P.B.
登録日2023-03-25
公開日2024-04-03
実験手法X-RAY DIFFRACTION (3.09893727 Å)
主引用文献Amino acid changes that deregulate PHOSPHOENOLPYRUVATE CARBOXYLASE in plants
To Be Published
5ILB
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BU of 5ilb by Molmil
Crystal structure of protease domain of Deg2 linked with the PDZ domain of Deg9
分子名称: Protease Do-like 2, chloroplastic,Protease Do-like 9
著者Ouyang, M, Liu, L, Li, X.Y, Zhao, S, Zhang, L.X.
登録日2016-03-04
公開日2017-03-08
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.852 Å)
主引用文献The crystal structure of Deg9 reveals a novel octameric-type HtrA protease
Nat Plants, 3, 2017

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