6D6T
 
 | | Human GABA-A receptor alpha1-beta2-gamma2 subtype in complex with GABA and flumazenil, conformation B | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL HEMISUCCINATE, GAMMA-AMINO-BUTANOIC ACID, ... | | 著者 | Zhu, S, Noviello, C.M, Teng, J, Walsh Jr, R.M, Kim, J.J, Hibbs, R.E. | | 登録日 | 2018-04-22 | | 公開日 | 2018-06-27 | | 最終更新日 | 2023-11-15 | | 実験手法 | ELECTRON MICROSCOPY (3.86 Å) | | 主引用文献 | Structure of a human synaptic GABAAreceptor.
Nature, 559, 2018
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4D6T
 | | Cytochrome bc1 bound to the 4(1H)-pyridone GW844520 | | 分子名称: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 3-chloro-2,6-dimethyl-5-{4-[4-(trifluoromethoxy)phenoxy]phenyl}pyridin-4-ol, CARDIOLIPIN, ... | | 著者 | Capper, M.J, O'Neill, P.M, Fisher, N, Strange, R.W, Moss, D, Ward, S.A, Berry, N.G, Lawrenson, A.S, Hasnain, S.S, Biagini, G.A, Antonyuk, S.V. | | 登録日 | 2014-11-14 | | 公開日 | 2015-01-14 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (3.57 Å) | | 主引用文献 | Antimalarial 4(1H)-Pyridones Bind to the Qi Site of Cytochrome Bc1.
Proc.Natl.Acad.Sci.USA, 112, 2015
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4MHJ
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4MDT
 | | Structure of LpxC bound to the reaction product UDP-(3-O-(R-3-hydroxymyristoyl))-glucosamine | | 分子名称: | PHOSPHATE ION, UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase, ZINC ION, ... | | 著者 | Clayton, G.M, Klein, D.J, Rickert, K.W, Patel, S.B, Kornienko, M, Zugay-Murphy, J, Reid, J.C, Tummala, S, Sharma, S, Singh, S.B, Miesel, L, Lumb, K.J, Soisson, S.M. | | 登録日 | 2013-08-23 | | 公開日 | 2013-10-16 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.59 Å) | | 主引用文献 | Structure of the Bacterial Deacetylase LpxC Bound to the Nucleotide Reaction Product Reveals Mechanisms of Oxyanion Stabilization and Proton Transfer.
J.Biol.Chem., 288, 2013
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4CNT
 | | CRYSTAL STRUCTURE OF WT HUMAN CRMP-4 | | 分子名称: | 1,2-ETHANEDIOL, DIHYDROPYRIMIDINASE-LIKE 3, SODIUM ION | | 著者 | Ponnusamy, R, Lohkamp, B. | | 登録日 | 2014-01-24 | | 公開日 | 2014-06-18 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | | 主引用文献 | Crystal Structure of Human Crmp-4: Correction of Intensities for Lattice-Translocation Disorder
Acta Crystallogr.,Sect.D, 70, 2014
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6DI3
 | | CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH FRAGMENT LIGAND | | 分子名称: | 6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide, Tyrosine-protein kinase BTK | | 著者 | GARDBERG, A. | | 登録日 | 2018-05-22 | | 公開日 | 2018-09-05 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Discovery of potent, highly selective covalent irreversible BTK inhibitors from a fragment hit.
Bioorg. Med. Chem. Lett., 28, 2018
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6GVC
 | | Structure of ArhGAP12 bound to G-Actin | | 分子名称: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, Actin, ... | | 著者 | Mouilleron, S, Treisman, R, Diring, J. | | 登録日 | 2018-06-20 | | 公開日 | 2019-03-27 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | RPEL-family rhoGAPs link Rac/Cdc42 GTP loading to G-actin availability.
Nat.Cell Biol., 21, 2019
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3PP0
 | | Crystal Structure of the Kinase domain of Human HER2 (erbB2). | | 分子名称: | 2-{2-[4-({5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy}ethanol, Receptor tyrosine-protein kinase erbB-2 | | 著者 | Skene, R.J, Aertgeerts, K, Sogabe, S. | | 登録日 | 2010-11-23 | | 公開日 | 2011-03-30 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Structural Analysis of the Mechanism of Inhibition and Allosteric Activation of the Kinase Domain of HER2 Protein.
J.Biol.Chem., 286, 2011
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6EL6
 | | Glucocorticoid Receptor in complex with compound 4 | | 分子名称: | 1,2-ETHANEDIOL, Glucocorticoid receptor, Nuclear receptor coactivator 2, ... | | 著者 | Edman, K, Wissler, L. | | 登録日 | 2017-09-28 | | 公開日 | 2018-02-21 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Discovery of a Novel Oral Glucocorticoid Receptor Modulator (AZD9567) with Improved Side Effect Profile.
J. Med. Chem., 61, 2018
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4M52
 | | Structure of Mtb Lpd bound to SL827 | | 分子名称: | Dihydrolipoyl dehydrogenase, FLAVIN-ADENINE DINUCLEOTIDE, N~2~-[(2-amino-5-bromopyridin-3-yl)sulfonyl]-N-(4-methoxyphenyl)-N~2~-methylglycinamide | | 著者 | Lima, C.D. | | 登録日 | 2013-08-07 | | 公開日 | 2013-11-27 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Lipoamide channel-binding sulfonamides selectively inhibit mycobacterial lipoamide dehydrogenase.
Biochemistry, 52, 2013
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4M5U
 | | 5-(4-FLUOROPHENYL)-3-HYDROXY-6-[4-(1H-1,2,3,4-TETRAZOL-5-YL)PHENYL]-1,2-DIHYDROPYRIDIN-2-ONE bound to influenza 2009 pH1N1 endonuclease | | 分子名称: | 5-(4-fluorophenyl)-3-hydroxy-6-[4-(1H-tetrazol-5-yl)phenyl]pyridin-2(1H)-one, MANGANESE (II) ION, Polymerase PA, ... | | 著者 | Bauman, J.D, Patel, D, Das, K, Arnold, E. | | 登録日 | 2013-08-08 | | 公開日 | 2013-09-25 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Phenyl substituted 3-hydroxypyridin-2(1H)-ones: inhibitors of influenza A endonuclease.
Bioorg.Med.Chem., 21, 2013
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6C57
 | | Crystal structure of mutant human geranylgeranyl pyrophosphate synthase (Y246D) in complex with bisphosphonate inhibitor FV0109 | | 分子名称: | Geranylgeranyl pyrophosphate synthase, {[(2-{3-[(4-fluorobenzene-1-carbonyl)amino]phenyl}thieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid) | | 著者 | Park, J, Bin, X, Vincent, F, Tsantrizos, Y.S, Berghuis, A.M. | | 登録日 | 2018-01-15 | | 公開日 | 2018-09-05 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (3.5 Å) | | 主引用文献 | Unraveling the Prenylation-Cancer Paradox in Multiple Myeloma with Novel Geranylgeranyl Pyrophosphate Synthase (GGPPS) Inhibitors.
J. Med. Chem., 61, 2018
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4MAB
 | | Resolving Cys to Ala variant of Salmonella Alkyl Hydroperoxide Reductase C in its substrate-ready conformation | | 分子名称: | Alkyl hydroperoxide reductase subunit C, CHLORIDE ION, GLYCEROL, ... | | 著者 | Perkins, A, Nelson, K.J, Williams, J.R, Poole, L.B, Karplus, P.A. | | 登録日 | 2013-08-15 | | 公開日 | 2013-11-20 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | The sensitive balance between the fully folded and locally unfolded conformations of a model peroxiredoxin.
Biochemistry, 52, 2013
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6BR3
 | | Structure of RORgt in complex with a novel inverse agonist TAK-828. | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, Nuclear receptor ROR-gamma, {cis-3-[(5R)-5-[(7-fluoro-1,1-dimethyl-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridine-6(5H)-carbonyl]cyclobutyl}acetic acid | | 著者 | Skene, R.J, Hoffman, I. | | 登録日 | 2017-11-29 | | 公開日 | 2018-03-21 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Discovery of [ cis-3-({(5 R)-5-[(7-Fluoro-1,1-dimethyl-2,3-dihydro-1 H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5 H)-yl}carbonyl)cyclobutyl]acetic Acid (TAK-828F) as a Potent, Selective, and Orally Available Novel Retinoic Acid Receptor-Related Orphan Receptor gamma t Inverse Agonist.
J. Med. Chem., 61, 2018
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6E5L
 | | Crystal structure of human cellular retinol binding protein 1 in complex with abnormal-cannabidiol (abn-CBD) | | 分子名称: | (1'R,2'R)-5'-methyl-6-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,4-diol, Retinol-binding protein 1 | | 著者 | Silvaroli, J.A, Banerjee, S, Kiser, P.D, Golczak, M. | | 登録日 | 2018-07-20 | | 公開日 | 2019-02-13 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.17 Å) | | 主引用文献 | Abnormal Cannabidiol Modulates Vitamin A Metabolism by Acting as a Competitive Inhibitor of CRBP1.
Acs Chem.Biol., 14, 2019
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7MGJ
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3Q3X
 | | Crystal structure of the main protease (3C) from human enterovirus B EV93 | | 分子名称: | GLYCEROL, HEVB EV93 3C protease, MAGNESIUM ION | | 著者 | Costenaro, L, Sola, M, Coutard, B, Norder, H, Canard, B, Coll, M. | | 登録日 | 2010-12-22 | | 公開日 | 2011-09-07 | | 最終更新日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Structural Basis for Antiviral Inhibition of the Main Protease, 3C, from Human Enterovirus 93.
J.Virol., 85, 2011
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7MGK
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3PZA
 | | Fully Reduced (All-ferrous) Pyrococcus rubrerythrin after a 10 second exposure to peroxide. | | 分子名称: | FE (II) ION, HYDROGEN PEROXIDE, Rubrerythrin | | 著者 | Dillard, B.D, Demick, J.M, Adams, M.W, Lanzilotta, W.N. | | 登録日 | 2010-12-14 | | 公開日 | 2011-06-22 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | A cryo-crystallographic time course for peroxide reduction by rubrerythrin from Pyrococcus furiosus.
J.Biol.Inorg.Chem., 16, 2011
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4D6U
 | | Cytochrome bc1 bound to the 4(1H)-pyridone GSK932121 | | 分子名称: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 3-chloro-6-(hydroxymethyl)-2-methyl-5-{4-[3-(trifluoromethoxy)phenoxy]phenyl}pyridin-4-ol, CARDIOLIPIN, ... | | 著者 | Capper, M.J, ONeill, P.M, Fisher, N, Strange, R.W, Moss, D, Ward, S.A, Berry, N.G, Lawrenson, A.S, Hasnain, S.S, Biagini, G.A, Antonyuk, S.V. | | 登録日 | 2014-11-14 | | 公開日 | 2015-01-14 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (4.09 Å) | | 主引用文献 | Antimalarial 4(1H)-Pyridones Bind to the Qi Site of Cytochrome Bc1.
Proc.Natl.Acad.Sci.USA, 112, 2015
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6BWP
 | | Crystal structure of Deoxy Hemoglobin in complex with beta Cys93 modifying agent, TD3 | | 分子名称: | 1H-1,2,3-triazole-5-thiol, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | | 著者 | Musayev, F.N, Safo, R.M, Safo, M.K. | | 登録日 | 2017-12-15 | | 公開日 | 2018-01-03 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | A Triazole Disulfide Compound Increases the Affinity of Hemoglobin for Oxygen and Reduces the Sickling of Human Sickle Cells.
Mol. Pharm., 15, 2018
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3Q2J
 | | Crystal Structure of 3',5"-Aminoglycoside Phosphotransferase Type IIIa Protein Kinase Inhibitor CKI-7 Complex | | 分子名称: | Aminoglycoside 3'-phosphotransferase, CALCIUM ION, N-(2-AMINOETHYL)-5-CHLOROISOQUINOLINE-8-SULFONAMIDE | | 著者 | Fong, D.H, Xiong, B, Hwang, J, Berghuis, A.M. | | 登録日 | 2010-12-20 | | 公開日 | 2011-05-18 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.1501 Å) | | 主引用文献 | Crystal structures of two aminoglycoside kinases bound with a eukaryotic protein kinase inhibitor.
Plos One, 6, 2011
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4CUZ
 | | Crystal structure of S. aureus FabI in complex with NADPH and PT173 | | 分子名称: | 1-(3-amino-2-methylbenzyl)-4-hexylpyridin-2(1H)-one, ENOYL-ACP REDUCTASE MOLECULE ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH], NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | 著者 | Schiebel, J, Chang, A, Shah, S, Tonge, P.J, Kisker, C. | | 登録日 | 2014-03-22 | | 公開日 | 2014-04-16 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | | 主引用文献 | Rational Design of Broad Spectrum Antibacterial Activity Based on a Clinically Relevant Enoyl-Acyl Carrier Protein (Acp) Reductase Inhibitor.
J.Biol.Chem., 289, 2014
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6C56
 | | Crystal structure of mutant human geranylgeranyl pyrophosphate synthase (Y246D) in its Apo form | | 分子名称: | Geranylgeranyl pyrophosphate synthase, {[(2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid) | | 著者 | Park, J, Ta, V, Tsantrizos, Y.S, Berghuis, A.M. | | 登録日 | 2018-01-15 | | 公開日 | 2018-09-05 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Unraveling the Prenylation-Cancer Paradox in Multiple Myeloma with Novel Geranylgeranyl Pyrophosphate Synthase (GGPPS) Inhibitors.
J. Med. Chem., 61, 2018
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6C6P
 | | Human squalene epoxidase (SQLE, squalene monooxygenase) structure with FAD and NB-598 | | 分子名称: | (2E)-N-({3-[([3,3'-bithiophen]-5-yl)methoxy]phenyl}methyl)-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, FLAVIN-ADENINE DINUCLEOTIDE, ... | | 著者 | Padyana, A.K, Jin, L. | | 登録日 | 2018-01-19 | | 公開日 | 2019-01-16 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Structure and inhibition mechanism of the catalytic domain of human squalene epoxidase.
Nat Commun, 10, 2019
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