PDB: 82203 件ウェブページステータス検索Chemie searchBIRD

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5UL5	Crystal structure of RPE65 in complex with MB-004 and palmitate 分子名称: (1R)-3-amino-1-{3-[(2-propylpentyl)oxy]phenyl}propan-1-ol, 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, FE (II) ION, ... 著者 Kiser, P.D, Palczewski, K. 登録日 2017-01-24 公開日 2017-05-17 最終更新日 2023-10-04 実験手法 X-RAY DIFFRACTION (2.2 Å) 主引用文献 Rational Tuning of Visual Cycle Modulator Pharmacodynamics. J. Pharmacol. Exp. Ther., 362, 2017
8B6F	Cryo-EM structure of NADH:ubiquinone oxidoreductase (complex-I) from respiratory supercomplex of Tetrahymena thermophila 分子名称: 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2 iron, ... 著者 Muhleip, A, Kock Flygaard, R, Amunts, A. 登録日 2022-09-27 公開日 2023-03-29 最終更新日 2023-04-12 実験手法 ELECTRON MICROSCOPY (2.8 Å) 主引用文献 Structural basis of mitochondrial membrane bending by the I-II-III 2 -IV 2 supercomplex. Nature, 615, 2023
6QL9	Structure of Fatty acid synthase complex from Saccharomyces cerevisiae at 2.9 Angstrom 分子名称: 1,2-ETHANEDIOL, 4'-PHOSPHOPANTETHEINE, ACETATE ION, ... 著者 Singh, K, Graf, B, Linden, A, Sautner, V, Urlaub, H, Tittmann, K, Stark, H, Chari, A. 登録日 2019-01-31 公開日 2020-03-18 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (2.82 Å) 主引用文献 Discovery of a Regulatory Subunit of the Yeast Fatty Acid Synthase. Cell, 180, 2020
5D86	Staphyloferrin B precursor biosynthetic enzyme SbnA Y152F variant 分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, MAGNESIUM ION, PYRIDOXAL-5'-PHOSPHATE, ... 著者 Kobylarz, M.J, Grigg, J.C, Liu, Y, Lee, M.S.F, Heinrichs, D.E, Murphy, M.E.P. 登録日 2015-08-15 公開日 2016-02-03 最終更新日 2020-01-08 実験手法 X-RAY DIFFRACTION (1.5 Å) 主引用文献 Deciphering the Substrate Specificity of SbnA, the Enzyme Catalyzing the First Step in Staphyloferrin B Biosynthesis. Biochemistry, 55, 2016
6NZH	CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_40 AKA 6-cyclopropaneamido-4-[(2-methanesulfonylphenyl)amino]-N-methylpyridine-3-carboxamide 分子名称: 6-[(cyclopropanecarbonyl)amino]-N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}pyridine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2 著者 Muckelbauer, J.M. 登録日 2019-02-13 公開日 2019-07-24 最終更新日 2023-10-11 実験手法 X-RAY DIFFRACTION (2.73 Å) 主引用文献 Identification ofN-Methyl Nicotinamide andN-Methyl Pyridazine-3-Carboxamide Pseudokinase Domain Ligands as Highly Selective Allosteric Inhibitors of Tyrosine Kinase 2 (TYK2). J.Med.Chem., 62, 2019
5EDN	Structure of HOXB13-DNA(TCG) complex 分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DNA (5'-D(P*GP*GP*AP*CP*CP*TP*CP*GP*TP*AP*AP*AP*AP*CP*AP*CP*AP*AP*C)-3'), DNA (5'-D(P*GP*TP*TP*GP*TP*GP*TP*TP*TP*TP*AP*CP*GP*AP*GP*GP*TP*CP*C)-3'), ... 著者 Morgunova, E, Yin, Y, Jolma, A, Popov, A, Taipale, J. 登録日 2015-10-21 公開日 2016-11-09 最終更新日 2024-01-10 実験手法 X-RAY DIFFRACTION (3.2 Å) 主引用文献 Two distinct DNA sequences recognized by transcription factors represent enthalpy and entropy optima. Elife, 7, 2018
5H29	Crystal Structure of the NTD_N/C domain of Alkylhydroperoxide Reductase AhpF from Enterococcus Faecalis (V583) 分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, PROLINE, SULFATE ION, ... 著者 Balakrishna, A.M, Kwang, T.Y, Gruber, G. 登録日 2016-10-14 公開日 2017-11-22 最終更新日 2023-11-08 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Novel insights into the vancomycin-resistant Enterococcus faecalis (V583) alkylhydroperoxide reductase subunit F Biochim. Biophys. Acta, 1861, 2017
4S18	The X-ray structure of the adduct formed in the reaction between bovine pancreatic ribonuclease and oxaliplatin 分子名称: CYCLOHEXANE-1(R),2(R)-DIAMINE-PLATINUM(II), Ribonuclease pancreatic 著者 Merlino, A. 登録日 2015-01-09 公開日 2015-11-25 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (2.27 Å) 主引用文献 Interactions of carboplatin and oxaliplatin with proteins: Insights from X-ray structures and mass spectrometry studies of their ribonuclease A adducts. J.Inorg.Biochem., 153, 2015
5UPE	Crystal structure of human NAMPT with isoindoline urea inhibitor compound 5 分子名称: N-{4-[(3-phenylpropyl)carbamoyl]phenyl}-2H-isoindole-2-carboxamide, Nicotinamide phosphoribosyltransferase 著者 Longenecker, K.L, Raich, D, Korepanova, A.V. 登録日 2017-02-02 公開日 2017-06-28 最終更新日 2023-10-04 実験手法 X-RAY DIFFRACTION (1.93 Å) 主引用文献 SAR and characterization of non-substrate isoindoline urea inhibitors of nicotinamide phosphoribosyltransferase (NAMPT). Bioorg. Med. Chem. Lett., 27, 2017
6NZP	CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH COMPOUND-11 AKA 6-CYCLOPROPANEAMIDO-4-{[2-METHOXY-3-(1-METHYL-1H-1,2,4-TRI AZOL-3-YL)PHENYL]AMINO}-N-(?H?)METHYLPYRIDAZINE-3-CARBOXAMIDE 分子名称: 6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide, CHLORIDE ION, Non-receptor tyrosine-protein kinase TYK2 著者 Khan, J.A. 登録日 2019-02-14 公開日 2019-07-31 最終更新日 2023-10-11 実験手法 X-RAY DIFFRACTION (2.35 Å) 主引用文献 Highly Selective Inhibition of Tyrosine Kinase 2 (TYK2) for the Treatment of Autoimmune Diseases: Discovery of the Allosteric Inhibitor BMS-986165. J.Med.Chem., 62, 2019
5DVY	2.95 Angstrom Crystal Structure of the Dimeric Form of Penicillin Binding Protein 2 Prime from Enterococcus faecium 分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Penicillin binding protein 2 prime, SULFATE ION 著者 Minasov, G, Wawrzak, Z, Shuvalova, L, Dubrovska, I, Flores, K, Filippova, E, Grimshaw, S, Kwon, K, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) 登録日 2015-09-21 公開日 2015-10-07 実験手法 X-RAY DIFFRACTION (2.95 Å) 主引用文献 2.95 Angstrom Crystal Structure of the Dimeric Form of Penicillin Binding Protein 2 Prime from Enterococcus faecium. To Be Published
5M41	Crystal structure of nigritoxine 分子名称: MAGNESIUM ION, Nigritoxine 著者 Czjzek, M, Labreuche, L, Jeudy, A, Le Roux, F. 登録日 2016-10-17 公開日 2017-12-06 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 Nigritoxin is a bacterial toxin for crustaceans and insects. Nat Commun, 8, 2017
8U6P	Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 3-(2-((2-cyanoindolizin-8-yl)oxy)phenoxy)-N,N-dimethylpropanamide (JLJ754), a non-nucleoside inhibitor 分子名称: 3-(2-{[(4S)-2-cyanoindolizin-8-yl]oxy}phenoxy)-N,N-dimethylpropanamide, MAGNESIUM ION, PHOSPHATE ION, ... 著者 Prucha, G, Henry, S, Jorgensen, W.L, Anderson, K.S. 登録日 2023-09-13 公開日 2023-11-08 実験手法 X-RAY DIFFRACTION (2.81 Å) 主引用文献 Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase. Eur.J.Med.Chem., 262, 2023
8U6N	Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 3-(2-((6-cyanonaphthalen-1-yl)oxy)phenoxy)-N,N-dimethylpropanamide (JLJ752), a non-nucleoside inhibitor 分子名称: 3-{2-[(6-cyanonaphthalen-1-yl)oxy]phenoxy}-N,N-dimethylpropanamide, Gag-Pol polyprotein, p51 RT 著者 Prucha, G, Henry, S, Jorgensen, W.L, Anderson, K.S. 登録日 2023-09-13 公開日 2023-11-08 実験手法 X-RAY DIFFRACTION (2.74 Å) 主引用文献 Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase. Eur.J.Med.Chem., 262, 2023
5LAQ	Crystal structure of human phosphodiesterase 4B catalytic domain with inhibitor NPD-001 分子名称: (4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one, ACETATE ION, MAGNESIUM ION, ... 著者 Singh, A.K, Brown, D.G. 登録日 2016-06-14 公開日 2018-03-14 最終更新日 2024-01-10 実験手法 X-RAY DIFFRACTION (2.4 Å) 主引用文献 Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity. J. Med. Chem., 61, 2018
5LBO	Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-001 分子名称: (4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one, 1,2-ETHANEDIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ... 著者 Singh, A.K, Brown, D.G. 登録日 2016-06-16 公開日 2018-03-14 最終更新日 2024-01-10 実験手法 X-RAY DIFFRACTION (2.25 Å) 主引用文献 Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity. J. Med. Chem., 61, 2018
2GO0	NMR solution structure of human pancreatitis-associated protein 分子名称: Regenerating islet-derived protein 3 alpha 著者 Chen, C.P, Ho, M.R, Lou, Y.C. 登録日 2006-04-12 公開日 2006-09-12 最終更新日 2020-02-26 実験手法 SOLUTION NMR 主引用文献 Human pancreatitis-associated protein forms fibrillar aggregate with native-like conformation. To be Published
5VFY	Structure of an accessory protein of the pCW3 relaxosome 分子名称: TcpK 著者 Traore, D.A.K, Wisniewski, J.A, Flanigan, S.F, Conroy, P.J, Panjikar, S, Mok, Y.-F, Lao, C, Griffin, M.D.W, Adams, V, Rood, J.I, Whisstock, J.C. 登録日 2017-04-10 公開日 2018-04-18 最終更新日 2024-03-13 実験手法 X-RAY DIFFRACTION (2.49 Å) 主引用文献 Crystal structure of TcpK in complex with oriT DNA of the antibiotic resistance plasmid pCW3. Nat Commun, 9, 2018
5DNF	Crystal structure of CC chemokine 5 (CCL5) oligomer in complex with heparin 分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose, C-C motif chemokine 5, ... 著者 Liang, W.G, Tang, W. 登録日 2015-09-10 公開日 2016-04-13 最終更新日 2020-07-29 実験手法 X-RAY DIFFRACTION (2.549 Å) 主引用文献 Structural basis for oligomerization and glycosaminoglycan binding of CCL5 and CCL3. Proc.Natl.Acad.Sci.USA, 113, 2016
5VFX	Structure of an accessory protein of the pCW3 relaxosome in complex with the origin of transfer (oriT) DNA 分子名称: TcpK, oriT 著者 Traore, D.A.K, Wisniewski, J.A, Flanigan, S.F, Conroy, P.J, Panjikar, S, Mok, Y.-F, Lao, C, Griffin, M.D.W, Adams, V, Rood, J.I, Whisstock, J.C. 登録日 2017-04-10 公開日 2018-04-18 最終更新日 2023-10-04 実験手法 X-RAY DIFFRACTION (2.81 Å) 主引用文献 Crystal structure of TcpK in complex with oriT DNA of the antibiotic resistance plasmid pCW3. Nat Commun, 9, 2018
4UFF	Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-(2-((4- carbamimidoylphenyl)methylamino)-2-oxo-ethyl)-N-methyl-3-phenyl- propanamide 分子名称: (2R)-2-(benzylsulfonylamino)-N-(2-((4-carbamimidoylphenyl)methylamino)-2-oxo-ethyl)-N-methyl-3-phenyl-propanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-2, ... 著者 Ruehmann, E, Heine, A, Klebe, G. 登録日 2015-03-16 公開日 2016-01-27 最終更新日 2023-12-20 実験手法 X-RAY DIFFRACTION (1.55 Å) 主引用文献 Boosting Affinity by Correct Ligand Preorganization for the S2 Pocket of Thrombin: A Study by Isothermal Titration Calorimetry, Molecular Dynamics, and High-Resolution Crystal Structures. Chemmedchem, 11, 2016
4UFG	Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-((1S)-2-((4- carbamimidoylphenyl)methylamino)-1-methyl-2-oxo-ethyl)-N-methyl-3- phenyl-propanamide ethane 分子名称: (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[methyl-[(2R)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]amino]butanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-2, ... 著者 Ruehmann, E, Heine, A, Klebe, G. 登録日 2015-03-17 公開日 2016-01-27 最終更新日 2023-12-20 実験手法 X-RAY DIFFRACTION (1.65 Å) 主引用文献 Boosting Affinity by Correct Ligand Preorganization for the S2 Pocket of Thrombin: A Study by Isothermal Titration Calorimetry, Molecular Dynamics, and High-Resolution Crystal Structures. Chemmedchem, 11, 2016
5HOF	Crystal structure of AbnA, a GH43 extracellular arabinanase from Geobacillus stearothermophilus, in complex with arabinopentaose 分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, CALCIUM ION, ... 著者 Lansky, S, Shwartstien, O, Salama, R, Shoham, Y, Shoham, G. 登録日 2016-01-19 公開日 2017-02-01 最終更新日 2024-01-10 実験手法 X-RAY DIFFRACTION (2.96 Å) 主引用文献 Crystal structure of AbnA, a GH43 extracellular arabinanase from Geobacillus stearothermophilus, in complex with arabinopentaose To Be Published
4NVM	Predicting protein conformational response in prospective ligand discovery 分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-(1H-benzimidazol-1-yl)propanamide, Cytochrome c peroxidase, ... 著者 Fischer, M, Fraser, J.S. 登録日 2013-12-05 公開日 2013-12-25 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (1.51 Å) 主引用文献 Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery. Nat Chem, 6, 2014
4NIR	Crystal structure of B. anthracis DHPS with compound 6: 3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propan-1-ol 分子名称: 3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propan-1-ol, Dihydropteroate Synthase, SULFATE ION 著者 Hammoudeh, D.I, White, S.W. 登録日 2013-11-06 公開日 2014-05-14 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.772 Å) 主引用文献 Identification and characterization of an allosteric inhibitory site on dihydropteroate synthase. Acs Chem.Biol., 9, 2014

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