PDB: 37044 件ウェブページステータス検索Chemie searchBIRD

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5XUW	Crystal structure of lysozyme from Equus asinus 分子名称: CALCIUM ION, Lysozyme C 著者 Jiang, L, Liu, J. 登録日 2017-06-26 公開日 2018-06-27 最終更新日 2023-11-22 実験手法 X-RAY DIFFRACTION (1.76 Å) 主引用文献 Crystal structure of lysozyme from Equus asinus To Be Published
6YCW	Fragment KCL_K767 in complex with MAP kinase p38-alpha 分子名称: 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, Mitogen-activated protein kinase 14, ... 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-19 公開日 2020-04-08 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (1.34 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
6Y5T	Crystal structure of savinase at room temperature 分子名称: CALCIUM ION, SODIUM ION, Subtilisin Savinase 著者 Wu, S, Moroz, O, Turkenburg, J, Nielsen, J.E, Wilson, K.S, Teilum, K. 登録日 2020-02-25 公開日 2020-06-17 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (1.1 Å) 主引用文献 Conformational heterogeneity of Savinase from NMR, HDX-MS and X-ray diffraction analysis. Peerj, 8, 2020
5XX6	Hetero-micro-seeding: Crystal structure of BPTI-[5,55]C14GA38I variant using micro-seeds from -C14GA38G variant 分子名称: Pancreatic trypsin inhibitor, SULFATE ION 著者 Islam, M.M. 登録日 2017-07-01 公開日 2018-07-04 最終更新日 2023-11-22 実験手法 X-RAY DIFFRACTION (1.31 Å) 主引用文献 A hetero-micro-seeding strategy for readily crystallizing closely related protein variants Biochem. Biophys. Res. Commun., 493, 2017
6Y6F	Crystal structure of STK17B (DRAK2) in complex with PKIS43 分子名称: 1,2-ETHANEDIOL, 2-[6-(4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid, Serine/threonine-protein kinase 17B 著者 Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Drewry, D, Knapp, S, Structural Genomics Consortium (SGC) 登録日 2020-02-26 公開日 2020-03-11 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (1.98 Å) 主引用文献 A Chemical Probe for Dark Kinase STK17B Derives Its Potency and High Selectivity through a Unique P-Loop Conformation. J.Med.Chem., 63, 2020
6Y6N	Structure of mature activin A with small molecule 2 分子名称: (3~{R})-3,4-dimethyl-3-propyl-1~{H}-1,4-benzodiazepine-2,5-dione, Inhibin beta A chain, SULFATE ION 著者 McLoughlin, J.D, Brear, P.B, Reinhardt, T, Spring, D.R, Hyvonen, M. 登録日 2020-02-26 公開日 2021-01-13 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (2.03 Å) 主引用文献 Demonstration of the utility of DOS-derived fragment libraries for rapid hit derivatisation in a multidirectional fashion Chem Sci, 11, 2020
6OYT	ASK1 kinase domain in complex with GS-4997 分子名称: 5-(4-cyclopropyl-1H-imidazol-1-yl)-2-fluoro-4-methyl-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzamide, ACETATE ION, Mitogen-activated protein kinase kinase kinase 5 著者 Marcotte, D.J. 登録日 2019-05-15 公開日 2019-11-27 最終更新日 2023-10-11 実験手法 X-RAY DIFFRACTION (2.824 Å) 主引用文献 Rational Design and Optimization of a Novel Class of Macrocyclic Apoptosis Signal-Regulating Kinase 1 Inhibitors. J.Med.Chem., 62, 2019
6YG4	Crystal structure of MKK7 (MAP2K7) in complex with K00007 分子名称: (3Z)-3-(1H-IMIDAZOL-5-YLMETHYLENE)-5-METHOXY-1H-INDOL-2(3H)-ONE, 1,2-ETHANEDIOL, Dual specificity mitogen-activated protein kinase kinase 7 著者 Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) 登録日 2020-03-27 公開日 2020-08-12 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities. Cell Chem Biol, 27, 2020
6Y7X	Fragment KCL_771 in complex with MAP kinase p38-alpha 分子名称: (2-azanyl-2-adamantyl)methanol, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ... 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-02 公開日 2020-03-11 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (1.45 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5XW2	Crystal structure of the Hydroxylase HmtN in C 1 2 1 crystal form 分子名称: Cytochrome P450 107B1 (P450CVIIB1), GLYCEROL, MAGNESIUM ION, ... 著者 Zhang, H.D, Zhang, H.J. 登録日 2017-06-29 公開日 2018-04-25 最終更新日 2023-11-22 実験手法 X-RAY DIFFRACTION (1.298 Å) 主引用文献 Molecular characterization of the hydroxylase HmtN at 1.3 angstrom resolution. Biochem. Biophys. Res. Commun., 2017
6YLC	Biochemical, Cellular and Structural Characterization of Novel ERK3 Inhibitors 分子名称: 5-fluoranyl-2-[5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]benzenecarbonitrile, Mitogen-activated protein kinase 6 著者 Graedler, U. 登録日 2020-04-07 公開日 2020-09-23 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (2.43 Å) 主引用文献 Biochemical, cellular and structural characterization of novel and selective ERK3 inhibitors. Bioorg.Med.Chem.Lett., 30, 2020
5XX7	Hetero-micro-seeding: Crystal structure of BPTI-[5,55]C14GA38I variant using micro-seeds from -C14GA38I variant 分子名称: Pancreatic trypsin inhibitor, SULFATE ION 著者 Islam, M.M. 登録日 2017-07-01 公開日 2018-07-04 最終更新日 2023-11-22 実験手法 X-RAY DIFFRACTION (1.38 Å) 主引用文献 A hetero-micro-seeding strategy for readily crystallizing closely related protein variants Biochem. Biophys. Res. Commun., 493, 2017
5XXI	Crystal structure of CYP2C9 in complex with multiple losartan molecules 分子名称: Cytochrome P450 2C9, POTASSIUM ION, PROTOPORPHYRIN IX CONTAINING FE, ... 著者 Maekawa, K, Adachi, M, Shah, M.B. 登録日 2017-07-04 公開日 2017-10-25 最終更新日 2023-11-22 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Structural Basis of Single-Nucleotide Polymorphisms in Cytochrome P450 2C9 Biochemistry, 56, 2017
6PGP	Crystal structure of human KRAS G12C covalently bound to a quinazolinone inhibitor 分子名称: 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-propanoylpiperazin-1-yl)-1-[2-(propan-2-yl)phenyl]quinazolin-2(1H)-one, CALCIUM ION, GTPase KRas, ... 著者 Mohr, C, Whittington, D.A. 登録日 2019-06-24 公開日 2019-12-25 最終更新日 2020-01-22 実験手法 X-RAY DIFFRACTION (1.5 Å) 主引用文献 Discovery of a Covalent Inhibitor of KRASG12C(AMG 510) for the Treatment of Solid Tumors. J.Med.Chem., 63, 2020
6YIT	Trypsin inhibitor in complex with bovine trypsin 分子名称: CALCIUM ION, Cationic trypsin, DIMETHYL SULFOXIDE, ... 著者 Badran, M.J, Heine, A, Klebe, G. 登録日 2020-04-01 公開日 2020-12-02 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (1.25 Å) 主引用文献 Trypsin inhibitor in complex with bovine trypsin To Be Published
5XI9	Solution structure for human HSP70 substrate binding domain 分子名称: Heat shock 70 kDa protein 1A 著者 Hoshikawa, M, Tochio, N, Tate, S. 登録日 2017-04-26 公開日 2018-05-16 最終更新日 2024-05-15 実験手法 SOLUTION NMR 主引用文献 Substrate Binding Switches the Conformation at the Lynchpin Site in the Substrate-Binding Domain of Human Hsp70 to Enable Allosteric Interdomain Communication. Molecules, 23, 2018
6PJH	HIV-1 Protease NL4-3 WT in Complex with LR3-28 分子名称: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-L-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate, Protease NL4-3, SULFATE ION 著者 Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. 登録日 2019-06-28 公開日 2020-07-01 最終更新日 2023-10-11 実験手法 X-RAY DIFFRACTION (1.85 Å) 主引用文献 Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere. J.Med.Chem., 63, 2020
5XIR	Solution structure for human HSP70 substrate binding domain L542Y mutant 分子名称: Heat shock 70 kDa protein 1A 著者 Hoshikawa, M, Tochio, N, Tate, S. 登録日 2017-04-27 公開日 2018-05-16 最終更新日 2024-05-15 実験手法 SOLUTION NMR 主引用文献 Substrate Binding Switches the Conformation at the Lynchpin Site in the Substrate-Binding Domain of Human Hsp70 to Enable Allosteric Interdomain Communication. Molecules, 23, 2018
6YKY	Biochemical, Cellular and Structural Characterization of Novel ERK3 Inhibitors 分子名称: 3-(4-methoxyphenyl)-~{N}-[(3~{R})-1-pyridin-4-ylpyrrolidin-3-yl]-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine, Mitogen-activated protein kinase 6 著者 Graedler, U. 登録日 2020-04-06 公開日 2020-09-23 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (2.52 Å) 主引用文献 Biochemical, cellular and structural characterization of novel and selective ERK3 inhibitors. Bioorg.Med.Chem.Lett., 30, 2020
6YLK	Cdk2(F80C) with Covalent Adduct TK22 at F80C 分子名称: Cyclin-dependent kinase 2, methyl 4-ethyl-1-propanoyl-2,3-dihydroquinoxaline-6-carboxylate 著者 Craven, G, Morgan, R.M.L, Mann, D.J. 登録日 2020-04-07 公開日 2020-07-22 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (1.65 Å) 主引用文献 Multiparameter Kinetic Analysis for Covalent Fragment Optimization by Using Quantitative Irreversible Tethering (qIT). Chembiochem, 21, 2020
6Y8C	Crystal structure of the cAMP-dependent protein kinase A cocrystallized with ATP and PKI (5-24) 分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, DIMETHYL SULFOXIDE, ... 著者 Oebbeke, M, Heine, A, Klebe, G. 登録日 2020-03-04 公開日 2020-09-30 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (1.76 Å) 主引用文献 A crystallographic study of cAMP-dependent protein kinase A in complex with different Fasudil-derivatives To Be Published
5Y0G	Crystal structure of human FABP4 complexed with ligand 4-Fluoro-3-((4-methoxynaphthalene)-1-sulfonamido) benzoic acid 分子名称: 4-fluoranyl-3-[(4-methoxynaphthalen-1-yl)sulfonylamino]benzoic acid, Fatty acid-binding protein, adipocyte 著者 Su, H.X, Liu, Q.F, Xu, Y.C. 登録日 2017-07-17 公開日 2018-06-06 最終更新日 2023-11-22 実験手法 X-RAY DIFFRACTION (1.542 Å) 主引用文献 From hit to lead: Structure-based discovery of naphthalene-1-sulfonamide derivatives as potent and selective inhibitors of fatty acid binding protein 4 Eur J Med Chem, 154, 2018
6YAU	CRYSTAL STRUCTURE OF ASGPR 1 IN COMPLEX WITH GN-A. 分子名称: 5-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-~{N}-[3-(propanoylamino)propyl]pentanamide, Asialoglycoprotein receptor 1, CALCIUM ION 著者 Schreuder, H.A, Liesum, A. 登録日 2020-03-13 公開日 2021-01-13 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (1.397 Å) 主引用文献 Triantennary GalNAc Molecular Imaging Probes for Monitoring Hepatocyte Function in a Rat Model of Nonalcoholic Steatohepatitis. Adv Sci, 7, 2020
6PRF	HIV-1 Protease multiple drug resistant clinical isolate mutant PR20 with GRL-14213A 分子名称: (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, Protease, YTTRIUM ION 著者 Kneller, D.W, Agniswamy, J, Weber, I.T. 登録日 2019-07-10 公開日 2019-09-18 最終更新日 2023-10-11 実験手法 X-RAY DIFFRACTION (1.21 Å) 主引用文献 Potent antiviral HIV-1 protease inhibitor combats highly drug resistant mutant PR20. Biochem.Biophys.Res.Commun., 519, 2019
6PJF	HIV-1 Protease NL4-3 WT in Complex with LR2-44 分子名称: Protease NL4-3, SULFATE ION, methyl [(1S)-1-cyclopentyl-2-({(2S,3S,5S)-5-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate 著者 Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. 登録日 2019-06-28 公開日 2020-07-01 最終更新日 2023-10-11 実験手法 X-RAY DIFFRACTION (1.94 Å) 主引用文献 Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere. J.Med.Chem., 63, 2020

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