PDB: 10530 件ウェブページステータス検索Chemie searchBIRD

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4KCJ	Structure of neuronal nitric oxide synthase heme domain in complex with N,N'-((ethane-1,2-diylbis(oxy))bis(3,1-phenylene))bis(thiophene-2-carboximidamide) 分子名称: 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N,N'-[ethane-1,2-diylbis(oxybenzene-3,1-diyl)]dithiophene-2-carboximidamide, ... 著者 Li, H, Poulos, T.L. 登録日 2013-04-24 公開日 2014-02-12 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (2.05 Å) 主引用文献 Potent and Selective Double-Headed Thiophene-2-carboximidamide Inhibitors of Neuronal Nitric Oxide Synthase for the Treatment of Melanoma. J.Med.Chem., 57, 2014
7LHB	Crystal structure of Bcl-2 in complex with prodrug ABBV-167 分子名称: Apoptosis regulator Bcl-2, Phosphoric acid mono-[5-(5-{4-[2-(4-chloro-phenyl)-4,4-dimethyl-cyclohex-1-enylmethyl]-piperazin-1-yl}-2-{3-nitro-4-[(tetrahydro-pyran-4-ylmethyl)-amino]-benzenesulfonylaminocarbonyl}-phenoxy)-pyrrolo[2,3-b]pyridin-7-ylmethyl] ester 著者 Judge, R.A, Salem, A.H. 登録日 2021-01-21 公開日 2021-04-14 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (2.068 Å) 主引用文献 Expanding the Repertoire for "Large Small Molecules": Prodrug ABBV-167 Efficiently Converts to Venetoclax with Reduced Food Effect in Healthy Volunteers. Mol.Cancer Ther., 20, 2021
7M1V	Structure of Zika virus NS2b-NS3 protease mutant binding the compound NSC86314 in the super-open conformation 分子名称: 1,2-ETHANEDIOL, 4-(2-{2,4-diamino-5-[2-(4-{[(2E)-1,3-thiazolidin-2-ylidene]sulfamoyl}phenyl)hydrazinyl]phenyl}hydrazinyl)-N-[(2S)-1,3-thiazolidin-2-yl]benzene-1-sulfonamide, CHLORIDE ION, ... 著者 Aleshin, A.E, Shiryaev, S.A, Liddington, R.C. 登録日 2021-03-15 公開日 2021-04-21 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.6 Å) 主引用文献 To be provided To Be Published
1ZFK	carbonic anhydrase II in complex with N-4-sulfonamidphenyl-N'-4-methylbenzosulfonylurease as sulfonamide inhibitor 分子名称: (4-CARBOXYPHENYL)(CHLORO)MERCURY, Carbonic anhydrase II, GLYCEROL, ... 著者 Honndorf, V.S, Heine, A, Klebe, G, Supuran, C.T. 登録日 2005-04-20 公開日 2006-05-23 最終更新日 2024-03-13 実験手法 X-RAY DIFFRACTION (1.56 Å) 主引用文献 carbonic anhydrase II in complex with N-4-sulfonamidphenyl-N'-4-methylbenzosulfonylurease as sulfonamide inhibitor To be Published
2ZGA	HIV-1 protease in complex with a dimethylallyl decorated pyrrolidine based inhibitor (hexagonal space group) 分子名称: (3S,4S),-3,4-Bis-[(4-carbamoyl-benzensulfonyl)-(3-methyl-but-2-enyl)-amino]-pyrrolidine, Protease 著者 Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. 登録日 2008-01-21 公開日 2009-02-03 最終更新日 2023-11-01 実験手法 X-RAY DIFFRACTION (1.65 Å) 主引用文献 Two Solutions for the Same Problem: Multiple Binding Modes of Pyrrolidine-Based HIV-1 Protease Inhibitors J.Mol.Biol., 410, 2011
7L9A	Crystal structure of BRDT bromodomain 2 in complex with CDD-1102 分子名称: BETA-MERCAPTOETHANOL, Bromodomain testis-specific protein, N~1~-(5-{[3-(4-amino-2-methylphenyl)-1-methyl-1H-indazole-5-carbonyl]amino}-2-methylphenyl)-N~4~-methylbenzene-1,4-dicarboxamide 著者 Sharma, R, Kaur, G, Yu, Z, Ku, A.F, Anglin, J.L, Ucisik, M.N, Faver, J.C, Sankaran, B, Kim, C, Matzuk, M.M. 登録日 2021-01-03 公開日 2021-06-30 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (2.27 Å) 主引用文献 Discovery and characterization of bromodomain 2-specific inhibitors of BRDT. Proc.Natl.Acad.Sci.USA, 118, 2021
3AAV	Bovine beta-trypsin bound to meta-diamidino schiff base copper (II) chelate 分子名称: 3,3'-[ethane-1,2-diylbis(nitrilomethylylidene)]bis(4-hydroxybenzenecarboximidamide), CALCIUM ION, COPPER (II) ION, ... 著者 Iyaguchi, D, Kawano, S, Toyota, E. 登録日 2009-11-26 公開日 2010-04-07 最終更新日 2023-11-01 実験手法 X-RAY DIFFRACTION (1.7 Å) 主引用文献 Structural basis for the design of novel Schiff base metal chelate inhibitors of trypsin Bioorg.Med.Chem., 18, 2010
4NI8	Crystal structure of 5-carboxyvanillate decarboxylase LigW from Sphingomonas paucimobilis complexed with Mn and 5-methoxyisophtalic acid 分子名称: 1,2-ETHANEDIOL, 5-carboxyvanillate decarboxylase, 5-methoxybenzene-1,3-dicarboxylic acid, ... 著者 Fedorov, A.A, Fedorov, E.V, Vladimirova, A, Raushel, F.M, Almo, S.C. 登録日 2013-11-05 公開日 2014-11-26 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.64 Å) 主引用文献 Crystal structure of 5-carboxyvanillate decarboxylase LigW from Sphingomonas paucimobilis complexed with Mn and 5-methoxyisophtalic acid To be Published
2PQZ	HIV-1 Protease in complex with a pyrrolidine-based inhibitor 分子名称: CHLORIDE ION, N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(N-BENZYLBENZENESULFONAMIDE), Protease 著者 Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. 登録日 2007-05-03 公開日 2008-04-15 最終更新日 2024-03-13 実験手法 X-RAY DIFFRACTION (1.55 Å) 主引用文献 Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold. J.Med.Chem., 51, 2008
4N6D	Crystal structure of a TRAP periplasmic solute binding protein from Desulfovibrio salexigens DSM2638 (Desal_3247), Target EFI-510112, phased with I3C, open complex, C-terminus of symmetry mate bound in ligand binding site 分子名称: 1,2-ETHANEDIOL, 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid, CHLORIDE ION, ... 著者 Vetting, M.W, Al Obaidi, N.F, Stead, M, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Evans, B, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) 登録日 2013-10-11 公開日 2013-10-30 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (1.701 Å) 主引用文献 Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes. Biochemistry, 54, 2015
4N87	Crystal structure of V30M mutant human transthyretin complexed with glabridin 分子名称: 4-[(3R)-8,8-dimethyl-3,4-dihydro-2H,8H-pyrano[2,3-f]chromen-3-yl]benzene-1,3-diol, Transthyretin 著者 Yokoyama, T, Kosaka, Y, Mizuguchi, M. 登録日 2013-10-17 公開日 2014-02-19 最終更新日 2024-03-20 実験手法 X-RAY DIFFRACTION (1.794 Å) 主引用文献 Crystal structures of human transthyretin complexed with glabridin J.Med.Chem., 57, 2014
2OS8	Rigor-like structures of muscle myosins reveal key mechanical elements in the transduction pathways of this allosteric motor 分子名称: CALCIUM ION, MAGNESIUM ION, Myosin essential light chain, ... 著者 Yang, Y, Gourinath, S, Cohen, C, Brown, J.H. 登録日 2007-02-05 公開日 2007-05-29 最終更新日 2023-08-30 実験手法 X-RAY DIFFRACTION (3.27 Å) 主引用文献 Rigor-like Structures from Muscle Myosins Reveal Key Mechanical Elements in the Transduction Pathways of This Allosteric Motor. Structure, 15, 2007
3BYS	co-crystal structure of Lck and aminopyrimidine amide 10b 分子名称: 4-methyl-N~3~-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)-N~1~-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide, Proto-oncogene tyrosine-protein kinase LCK 著者 Huang, X. 登録日 2008-01-16 公開日 2008-09-16 最終更新日 2023-08-30 実験手法 X-RAY DIFFRACTION (2.2 Å) 主引用文献 Structure-guided design of aminopyrimidine amides as potent, selective inhibitors of lymphocyte specific kinase: synthesis, structure-activity relationships, and inhibition of in vivo T cell activation. J.Med.Chem., 51, 2008
1Y91	Crystal structure of human CDK2 complexed with a pyrazolo[1,5-a]pyrimidine inhibitor 分子名称: 4-[5-(TRANS-4-AMINOCYCLOHEXYLAMINO)-3-ISOPROPYLPYRAZOLO[1,5-A]PYRIMIDIN-7-YLAMINO]-N,N-DIMETHYLBENZENESULFONAMIDE, Cell division protein kinase 2 著者 Williamson, D.S, Parratt, M.J, Torrance, C.J, Bower, J.F, Moore, J.D, Richardson, C.M, Dokurno, P, Cansfield, A.D, Francis, G.L, Hebdon, R.J, Howes, R, Jackson, P.S, Lockie, A.M, Murray, J.B, Nunns, C.L, Powles, J, Robertson, A, Surgenor, A.E. 登録日 2004-12-14 公開日 2005-02-08 最終更新日 2023-08-23 実験手法 X-RAY DIFFRACTION (2.15 Å) 主引用文献 Structure-guided design of pyrazolo[1,5-a]pyrimidines as inhibitors of human cyclin-dependent kinase 2. Bioorg.Med.Chem.Lett., 15, 2005
1YGC	Short Factor VIIa with a small molecule inhibitor 分子名称: (R)-4-[2-(3-AMINO-BENZENESULFONYLAMINO)-1-(3,5-DIETHOXY-2-FLUOROPHENYL)-2-OXO-ETHYLAMINO]-2-HYDROXY-BENZAMIDINE, CALCIUM ION, Coagulation factor VII, ... 著者 Olivero, A.G, Eigenbrot, C, Goldsmith, R, Robarge, K, Artis, D.R, Flygare, J, Rawson, T, Refino, C, Bunting, S, Kirchhofer, D. 登録日 2005-01-04 公開日 2005-01-18 最終更新日 2011-07-13 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 A selective, slow binding inhibitor of factor VIIa binds to a nonstandard active site conformation and attenuates thrombus formation in vivo. J.Biol.Chem., 280, 2005
4MPE	Crystal structure of pyruvate dehydrogenase kinase isoform 2 in complex with inhibitor PS8 分子名称: 4-[(5-hydroxy-1,3-dihydro-2H-isoindol-2-yl)sulfonyl]benzene-1,3-diol, L(+)-TARTARIC ACID, [Pyruvate dehydrogenase [lipoamide]] kinase isozyme 2, ... 著者 Gui, W.J, Tso, S.C, Chuang, J.L, Wu, C.Y, Qi, X, Tambar, U.K, Wynn, R.M, Chuang, D.T. 登録日 2013-09-12 公開日 2014-01-01 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (1.953 Å) 主引用文献 Structure-guided Development of Specific Pyruvate Dehydrogenase Kinase Inhibitors Targeting the ATP-binding Pocket. J.Biol.Chem., 289, 2014
4MPC	Crystal structure of pyruvate dehydrogenase kinase isoform 2 in complex with inhibitor PS2 分子名称: 4-(isoindolin-2-ylsulfonyl)benzene-1,3-diol, L(+)-TARTARIC ACID, [Pyruvate dehydrogenase [lipoamide]] kinase isozyme 2, ... 著者 Gui, W.J, Tso, S.C, Chuang, J.L, Wu, C.Y, Qi, X, Tambar, U.K, Wynn, R.M, Chuang, D.T. 登録日 2013-09-12 公開日 2014-01-01 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (1.699 Å) 主引用文献 Structure-guided Development of Specific Pyruvate Dehydrogenase Kinase Inhibitors Targeting the ATP-binding Pocket. J.Biol.Chem., 289, 2014
252L	GENERATING LIGAND BINDING SITES IN T4 LYSOZYME USING DEFICIENCY-CREATING SUBSTITUTIONS 分子名称: 2-HYDROXYETHYL DISULFIDE, CHLORIDE ION, T4 LYSOZYME 著者 Baldwin, E.P, Baase, W.A, Zhang, X.-J, Feher, V, Matthews, B.W. 登録日 1997-10-28 公開日 1998-03-18 最終更新日 2024-04-03 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 Generation of ligand binding sites in T4 lysozyme by deficiency-creating substitutions. J.Mol.Biol., 277, 1998
4NSY	Wild-type lysobacter enzymogenes lysc endoproteinase covalently inhibited by TLCK 分子名称: CALCIUM ION, CHLORIDE ION, Lysyl endopeptidase, ... 著者 Asztalos, P, Muller, A, Holke, W, Sobek, H, Rudolph, M.G. 登録日 2013-11-29 公開日 2014-04-23 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.1 Å) 主引用文献 Atomic resolution structure of a lysine-specific endoproteinase from Lysobacter enzymogenes suggests a hydroxyl group bound to the oxyanion hole. Acta Crystallogr.,Sect.D, 70, 2014
4NC7	N-terminal domain of delta-subunit of RNA polymerase complexed with I3C and nickel ions 分子名称: 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid, DNA-directed RNA polymerase subunit delta, NICKEL (II) ION 著者 Demo, G, Papouskova, V, Komarek, J, Sanderova, H, Rabatinova, A, Krasny, L, Zidek, L, Sklenar, V, Wimmerova, M. 登録日 2013-10-24 公開日 2014-07-02 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 X-ray vs. NMR structure of N-terminal domain of delta-subunit of RNA polymerase. J.Struct.Biol., 187, 2014
3CJF	Crystal structure of VEGFR2 in complex with a 3,4,5-trimethoxy aniline containing pyrimidine 分子名称: N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine, SULFATE ION, Vascular endothelial growth factor receptor 2 著者 Nolte, R.T. 登録日 2008-03-12 公開日 2008-10-07 最終更新日 2023-11-15 実験手法 X-RAY DIFFRACTION (2.15 Å) 主引用文献 Discovery of 5-[[4-[(2,3-dimethyl-2H-indazol-6-yl)methylamino]-2-pyrimidinyl]amino]-2-methyl-benzenesulfonamide (Pazopanib), a novel and potent vascular endothelial growth factor receptor inhibitor. J.Med.Chem., 51, 2008
4NCW	foldon domain wild type C-conjugate 分子名称: Fibritin, N,N',N''-triethylbenzene-1,3,5-tricarboxamide 著者 Graewert, M.A, Berthelmann, A, Lach, J, Groll, M, Eichler, J. 登録日 2013-10-25 公開日 2014-03-12 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.3 Å) 主引用文献 Versatile C(3)-symmetric scaffolds and their use for covalent stabilization of the foldon trimer. Org.Biomol.Chem., 12, 2014
2R43	I50V HIV-1 protease in complex with an amino decorated pyrrolidine-based inhibitor 分子名称: CHLORIDE ION, GLYCEROL, N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(4-AMINO-N-BENZYLBENZENESULFONAMIDE), ... 著者 Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. 登録日 2007-08-30 公開日 2008-09-09 最終更新日 2023-08-30 実験手法 X-RAY DIFFRACTION (1.58 Å) 主引用文献 Structural and Kinetic Analysis of Pyrrolidine-Based Inhibitors of the Drug-Resistant Ile84Val Mutant of HIV-1 Protease J.Mol.Biol., 383, 2008
2QCB	T7-tagged full-length streptavidin complexed with ruthenium ligand 分子名称: N-(4-{[(2-AMINOETHYL)AMINO]SULFONYL}PHENYL)-5-[(3AS,4S,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANAMIDE-(1,2,3,4,5,6-ETA)-BENZENE-CHLORO-RUTHENIUM(III), Streptavidin 著者 Le Trong, I, Creus, M, Pordea, A, Ward, T.R, Stenkamp, R.E. 登録日 2007-06-19 公開日 2008-04-29 最終更新日 2024-02-21 実験手法 X-RAY DIFFRACTION (1.65 Å) 主引用文献 X-ray structure and designed evolution of an artificial transfer hydrogenase Angew.Chem.Int.Ed.Engl., 47, 2008
4NSV	Lysobacter enzymogenes lysc endoproteinase K30R mutant covalently inhibited by TLCK 分子名称: CHLORIDE ION, Lysyl endopeptidase, N-[(2S,3S)-7-amino-1-chloro-2-hydroxyheptan-3-yl]-4-methylbenzenesulfonamide (Bound Form), ... 著者 Asztalos, P, Muller, A, Holke, W, Sobek, H, Rudolph, M.G. 登録日 2013-11-29 公開日 2014-04-23 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (0.9 Å) 主引用文献 Atomic resolution structure of a lysine-specific endoproteinase from Lysobacter enzymogenes suggests a hydroxyl group bound to the oxyanion hole. Acta Crystallogr.,Sect.D, 70, 2014

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