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6V94
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BU of 6v94 by Molmil
Expanding the Chemical Landscape of SOS1 Activators Using Fragment Based Methods
分子名称: 1-[(4-fluorophenyl)methyl]-2-methyl-4-nitro-1H-imidazole, FORMIC ACID, GLYCEROL, ...
著者Phan, J, Fesik, S.W.
登録日2019-12-13
公開日2020-08-26
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery of Sulfonamide-Derived Agonists of SOS1-Mediated Nucleotide Exchange on RAS Using Fragment-Based Methods.
J.Med.Chem., 63, 2020
6V9J
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BU of 6v9j by Molmil
Expanding the Chemical Landscape of SOS1 Activators Using Fragment Based Methods
分子名称: 3-(2-aminoethyl)-4-(3-chloro-4-fluorophenoxy)benzene-1-sulfonamide, FORMIC ACID, GLYCEROL, ...
著者Phan, J, Fesik, S.W.
登録日2019-12-13
公開日2020-08-26
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献Discovery of Sulfonamide-Derived Agonists of SOS1-Mediated Nucleotide Exchange on RAS Using Fragment-Based Methods.
J.Med.Chem., 63, 2020
6V9M
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BU of 6v9m by Molmil
Expanding the Chemical Landscape of SOS1 Activators Using Fragment Based Methods
分子名称: 4-fluoro-2-methyl-N-propylbenzene-1-sulfonamide, FORMIC ACID, GLYCEROL, ...
著者Phan, J, Fesik, S.W.
登録日2019-12-13
公開日2020-08-26
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.648 Å)
主引用文献Discovery of Sulfonamide-Derived Agonists of SOS1-Mediated Nucleotide Exchange on RAS Using Fragment-Based Methods.
J.Med.Chem., 63, 2020
6VAJ
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BU of 6vaj by Molmil
Crystal Structure Analysis of human PIN1
分子名称: 2-chloro-N-(2,2-dimethylpropyl)-N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]acetamide, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, SULFATE ION, ...
著者Seo, H.-S, Dhe-Paganon, S.
登録日2019-12-17
公開日2020-12-30
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.42 Å)
主引用文献Sulfopin is a covalent inhibitor of Pin1 that blocks Myc-driven tumors in vivo.
Nat.Chem.Biol., 17, 2021
6VEA
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BU of 6vea by Molmil
Structure of the Glutamate-Like Receptor GLR3.2 ligand-binding domain in complex with Glycine
分子名称: BETA-MERCAPTOETHANOL, GLYCINE, Glutamate receptor 3.2, ...
著者Gangwar, S.P, Green, M.N, Yoder, J.B, Sobolevsky, A.I.
登録日2019-12-30
公開日2020-09-23
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献Structure of the Arabidopsis Glutamate Receptor-like Channel GLR3.2 Ligand-Binding Domain.
Structure, 29, 2021
6VE8
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BU of 6ve8 by Molmil
Structure of the Glutamate-Like Receptor GLR3.2 ligand-binding domain in complex with Methionine
分子名称: BETA-MERCAPTOETHANOL, CHLORIDE ION, GLYCEROL, ...
著者Gangwar, S.P, Green, M.N, Yoder, J.B, Sobolevsky, A.I.
登録日2019-12-30
公開日2020-09-23
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Structure of the Arabidopsis Glutamate Receptor-like Channel GLR3.2 Ligand-Binding Domain.
Structure, 29, 2021
5BWU
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BU of 5bwu by Molmil
X-RAY CRYSTAL STRUCTURE AT 2.17A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A TRIAZOLOPYRIMIDINONE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR.
分子名称: 1,2-ETHANEDIOL, 2-[(4-bromobenzyl)amino]-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one, Branched-chain-amino-acid aminotransferase, ...
著者Somers, D.O.
登録日2015-06-08
公開日2015-07-01
最終更新日2019-06-12
実験手法X-RAY DIFFRACTION (2.17 Å)
主引用文献The Discovery of in Vivo Active Mitochondrial Branched-Chain Aminotransferase (BCATm) Inhibitors by Hybridizing Fragment and HTS Hits.
J.Med.Chem., 58, 2015
6TD3
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BU of 6td3 by Molmil
Structure of DDB1 bound to CR8-engaged CDK12-cyclinK
分子名称: (2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol, Cyclin-K, Cyclin-dependent kinase 12, ...
著者Bunker, R.D, Petzold, G, Kozicka, Z, Thoma, N.H.
登録日2019-11-07
公開日2020-06-17
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (3.46 Å)
主引用文献The CDK inhibitor CR8 acts as a molecular glue degrader that depletes cyclin K.
Nature, 585, 2020
6T9M
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BU of 6t9m by Molmil
Crystal structure of the Chitinase Domain of the Spore Coat Protein CotE from Clostridium difficile
分子名称: DI(HYDROXYETHYL)ETHER, PENTAETHYLENE GLYCOL, Peptide in active site, ...
著者Whittingham, J.L, Dodson, E.J, Wilkinson, A.J.
登録日2019-10-28
公開日2020-07-22
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Crystal structures of the GH18 domain of the bifunctional peroxiredoxin-chitinase CotE from Clostridium difficile.
Acta Crystallogr.,Sect.F, 76, 2020
5E9J
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BU of 5e9j by Molmil
Crystal structure of the mRNA cap guanine-N7 methyltransferase - modular lobe (416-456) deletion
分子名称: S-ADENOSYL-L-HOMOCYSTEINE, mRNA cap guanine-N7 methyltransferase,mRNA cap guanine-N7 methyltransferase
著者Petit, P, Cowling, V.H.
登録日2015-10-15
公開日2016-07-13
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (3.47 Å)
主引用文献Molecular basis of RNA guanine-7 methyltransferase (RNMT) activation by RAM.
Nucleic Acids Res., 44, 2016
5C2C
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BU of 5c2c by Molmil
GWS1B RubisCO: Form II RubisCO derived from uncultivated Gallionellacea species (unliganded form)
分子名称: CHLORIDE ION, Form II RubisCO, MAGNESIUM ION
著者Arbing, M.A, Varaljay, V.A, Satagopan, S, Tabita, F.R.
登録日2015-06-15
公開日2015-12-16
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.09 Å)
主引用文献Functional metagenomic selection of ribulose 1, 5-bisphosphate carboxylase/oxygenase from uncultivated bacteria.
Environ.Microbiol., 18, 2016
5BWW
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BU of 5bww by Molmil
X-RAY CRYSTAL STRUCTURE AT 1.82A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A PYRROLIDINE AMIDE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR.
分子名称: 1,2-ETHANEDIOL, 7-oxo-2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-5-propyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile, Branched-chain-amino-acid aminotransferase, ...
著者Somers, D.O.
登録日2015-06-08
公開日2015-07-01
最終更新日2019-06-12
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献The Discovery of in Vivo Active Mitochondrial Branched-Chain Aminotransferase (BCATm) Inhibitors by Hybridizing Fragment and HTS Hits.
J.Med.Chem., 58, 2015
5C10
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BU of 5c10 by Molmil
Nuclease domain of the large terminase subunit gp2 of bacterial virus Sf6
分子名称: Gene 2 protein
著者Zhao, H, Tang, L.
登録日2015-06-12
公開日2015-10-21
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Two distinct modes of metal ion binding in the nuclease active site of a viral DNA-packaging terminase: insight into the two-metal-ion catalytic mechanism.
Nucleic Acids Res., 43, 2015
5C2D
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BU of 5c2d by Molmil
K428A mutant gp2c of large terminase subunit from bacteriophage sf6 with calcium
分子名称: CALCIUM ION, Gene 2 protein
著者Zhao, H, Tang, L.
登録日2015-06-15
公開日2015-10-21
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献Two distinct modes of metal ion binding in the nuclease active site of a viral DNA-packaging terminase: insight into the two-metal-ion catalytic mechanism.
Nucleic Acids Res., 43, 2015
6TSB
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BU of 6tsb by Molmil
Crystal structure of the Chitinase Domain of the Spore Coat Protein CotE from Clostridium difficile
分子名称: DI(HYDROXYETHYL)ETHER, Peroxiredoxin
著者Whittingham, J.L, Dodson, E.J, Wilkinson, A.J.
登録日2019-12-20
公開日2020-06-24
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Crystal structures of the GH18 domain of the bifunctional peroxiredoxin-chitinase CotE from Clostridium difficile.
Acta Crystallogr.,Sect.F, 76, 2020
6TNS
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BU of 6tns by Molmil
PI3K delta in complex with 2methoxyN[2methoxy5(7{[(2R)4(oxetan3 yl)morpholin2yl]methoxy}1,3dihydro2 benzofuran5yl)pyridin3yl]ethane1 sulfonamide
分子名称: 2-methoxy-~{N}-[2-methoxy-5-[7-[[(2~{R})-4-(oxetan-3-yl)morpholin-2-yl]methoxy]-1,3-dihydro-2-benzofuran-5-yl]pyridin-3-yl]ethanesulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
著者Convery, M.A, Rowland, P, Henley, Z.A, Barton, N, Down, K.
登録日2019-12-10
公開日2020-01-01
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Optimization of Orally Bioavailable PI3K delta Inhibitors and Identification of Vps34 as a Key Selectivity Target.
J.Med.Chem., 63, 2020
6TPY
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BU of 6tpy by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 1,3-dimethyl-5-(1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-one
分子名称: 1,2-ETHANEDIOL, 1,3-dimethyl-5-[1-(oxan-4-ylmethyl)benzimidazol-2-yl]pyridin-2-one, Bromodomain-containing protein 4
著者Chung, C.
登録日2019-12-15
公開日2020-01-15
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery of a Bromodomain and Extraterminal Inhibitor with a Low Predicted Human Dose through Synergistic Use of Encoded Library Technology and Fragment Screening.
J.Med.Chem., 63, 2020
6V8E
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BU of 6v8e by Molmil
Computationally designed C3-symmetric homotrimer from TPR repeat protein
分子名称: Designed protein
著者Sankaran, B, Ueda, G, Zwart, P.H, Baker, D.
登録日2019-12-10
公開日2020-08-12
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.53 Å)
主引用文献Tailored design of protein nanoparticle scaffolds for multivalent presentation of viral glycoprotein antigens.
Elife, 9, 2020
6V8R
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BU of 6v8r by Molmil
Proteinase K Determined by MicroED Phased by ARCIMBOLDO_SHREDDER
分子名称: CALCIUM ION, Proteinase K
著者Richards, L.S, Martynowycz, M.W, Sawaya, M.R, Millan, C.
登録日2019-12-11
公開日2020-08-12
実験手法ELECTRON CRYSTALLOGRAPHY (1.6 Å)
主引用文献Fragment-based determination of a proteinase K structure from MicroED data using ARCIMBOLDO_SHREDDER
Acta Crystallogr.,Sect.D, 76, 2020
5E25
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BU of 5e25 by Molmil
Crystal structure of branched-chain aminotransferase from thermophilic archaea Geoglobus acetivorans complexed with alpha-ketoglutarate
分子名称: 2-OXOGLUTARIC ACID, PYRIDOXAL-5'-PHOSPHATE, branched-chain aminotransferase
著者Boyko, K.M, Nikolaeva, A.Y, Stekhanova, T.N, Mardanov, A.V, Rakitin, A.L, Ravin, N.V, Popov, V.O.
登録日2015-09-30
公開日2016-10-05
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Thermostable Branched-Chain Amino Acid Transaminases From the Archaea Geoglobus acetivorans and Archaeoglobus fulgidus : Biochemical and Structural Characterization.
Front Bioeng Biotechnol, 7, 2019
5E8V
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BU of 5e8v by Molmil
TGF-BETA RECEPTOR TYPE 2 KINASE DOMAIN (E431A,R433A,E485A,K488A,R493A,R495A)
分子名称: GLYCEROL, TGF-beta receptor type-2
著者Sheriff, S.
登録日2015-10-14
公開日2016-05-11
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.69 Å)
主引用文献Crystal structures of apo and inhibitor-bound TGF beta R2 kinase domain: insights into TGF beta R isoform selectivity.
Acta Crystallogr D Struct Biol, 72, 2016
6V78
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BU of 6v78 by Molmil
OmpK37 porin
分子名称: OmpK37
著者Rocker, A, Lithgow, T.
登録日2019-12-08
公開日2020-04-01
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Global Trends in Proteome Remodeling of the Outer Membrane Modulate Antimicrobial Permeability in Klebsiella pneumoniae.
Mbio, 11, 2020
6V9F
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BU of 6v9f by Molmil
Expanding the Chemical Landscape of SOS1 Activators Using Fragment Based Methods
分子名称: 1-[(4-chlorophenyl)methyl]-1H-benzimidazol-2-amine, FORMIC ACID, GLYCEROL, ...
著者Phan, J, Fesik, S.W.
登録日2019-12-13
公開日2020-08-26
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.849 Å)
主引用文献Discovery of Sulfonamide-Derived Agonists of SOS1-Mediated Nucleotide Exchange on RAS Using Fragment-Based Methods.
J.Med.Chem., 63, 2020
6V9L
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BU of 6v9l by Molmil
Expanding the Chemical Landscape of SOS1 Activators Using Fragment Based Methods
分子名称: 4-(3-chloro-4-fluorophenoxy)benzene-1-sulfonamide, ACETATE ION, FORMIC ACID, ...
著者Phan, J, Fesik, S.W.
登録日2019-12-13
公開日2020-08-26
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.698 Å)
主引用文献Discovery of Sulfonamide-Derived Agonists of SOS1-Mediated Nucleotide Exchange on RAS Using Fragment-Based Methods.
J.Med.Chem., 63, 2020
6VEH
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BU of 6veh by Molmil
Computationally designed C3-symmetric homotrimer from HEAT repeat protein
分子名称: HEAT repeat domain-containing protein
著者Bick, M.J, Ueda, G, Baker, D.
登録日2020-01-02
公開日2020-08-05
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.303 Å)
主引用文献Tailored design of protein nanoparticle scaffolds for multivalent presentation of viral glycoprotein antigens.
Elife, 9, 2020

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