PDB: 12060 件ウェブページステータス検索Chemie searchBIRD

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3UGC	Structural basis of Jak2 inhibition by the type II inhibtor NVP-BBT594 分子名称: 5-{[6-(acetylamino)pyrimidin-4-yl]oxy}-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-2,3-dihydro-1H-indole-1-carboxamide, MALONATE ION, Tyrosine-protein kinase JAK2 著者 Scheufler, C, Tavares, G.A, Manley, P.W, Pissot-Soldermann, C, Kroemer, M. 登録日 2011-11-02 公開日 2012-05-16 最終更新日 2023-09-13 実験手法 X-RAY DIFFRACTION (1.34 Å) 主引用文献 Modulation of activation-loop phosphorylation by JAK inhibitors is binding mode dependent. Cancer Discov, 2, 2012
3H9F	Crystal Structure of Human Dual Specificity Protein Kinase (TTK) in complex with a pyrimido-diazepin ligand 分子名称: 9-cyclopentyl-2-(4-(4-hydroxypiperidin-1-yl)-2-methoxyphenylamino)-5-methyl-8,9-dihydro-5H-pyrimido[4,5-b][1,4]diazepin -6(7H)-one, Dual specificity protein kinase TTK, MAGNESIUM ION 著者 Filippakopoulos, P, Soundararajan, M, Keates, T, Elkins, J.M, King, O, Fedorov, O, Picaud, S.S, Pike, A.C.W, Yue, W, Chaikuad, A, von Delft, F, Arrowsmith, C.H, Edwards, A, Weigelt, J, Bountra, C, Kwiatkowski, N, Gray, N.S, Knapp, S, Structural Genomics Consortium (SGC) 登録日 2009-04-30 公開日 2009-05-19 最終更新日 2023-09-06 実験手法 X-RAY DIFFRACTION (2.6 Å) 主引用文献 Small-molecule kinase inhibitors provide insight into Mps1 cell cycle function. Nat.Chem.Biol., 6, 2010
3HA4	Crystal structure of the type one membrane protein MIX1 from Leishmania 分子名称: CARBONATE ION, MIX1 著者 Gorman, M.A, Walsh, P.J, Parker, M.W. 登録日 2009-05-01 公開日 2010-05-05 最終更新日 2024-02-21 実験手法 X-RAY DIFFRACTION (2.4 Å) 主引用文献 Crystal structure of the Leishmania major MIX protein: A scaffold protein that mediates protein-protein interactions. Protein Sci., 20, 2011
3UZA	Thermostabilised Adenosine A2A receptor in complex with 6-(2,6-Dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine 分子名称: 6-(2,6-dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine, Adenosine receptor A2a 著者 Congreve, M, Andrews, S.P, Dore, A.S, Hollenstein, K, Hurrell, E, Langmead, C.J, Mason, J.S, Ng, I.W, Tehan, B, Zhukov, A, Weir, M, Marshall, F.H. 登録日 2011-12-07 公開日 2012-03-21 最終更新日 2023-11-08 実験手法 X-RAY DIFFRACTION (3.273 Å) 主引用文献 Discovery of 1,2,4-Triazine Derivatives as Adenosine A(2A) Antagonists using Structure Based Drug Design J.Med.Chem., 55, 2012
3HHJ	Crystal structure of mutator mutT from Bartonella henselae 分子名称: MAGNESIUM ION, Mutator mutT protein 著者 Seattle Structural Genomics Center for Infectious Disease (SSGCID) 登録日 2009-05-15 公開日 2009-05-26 最終更新日 2023-09-06 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 Structure of a Nudix hydrolase (MutT) in the Mg(2+)-bound state from Bartonella henselae, the bacterium responsible for cat scratch fever. Acta Crystallogr.,Sect.F, 67, 2011
3HG4	Human alpha-galactosidase catalytic mechanism 3. Covalent intermediate 分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... 著者 Guce, A.I, Clark, N.E, Garman, S.C. 登録日 2009-05-13 公開日 2009-11-24 最終更新日 2024-04-03 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Catalytic mechanism of human alpha-galactosidase. J.Biol.Chem., 285, 2010
3HG5	Human alpha-galactosidase catalytic mechanism 4. Product bound 分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETIC ACID, Alpha-galactosidase A, ... 著者 Guce, A.I, Clark, N.E, Garman, S.C. 登録日 2009-05-13 公開日 2009-11-24 最終更新日 2024-04-03 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Catalytic mechanism of human alpha-galactosidase. J.Biol.Chem., 285, 2010
3HF6	Crystal structure of human tryptophan hydroxylase type 1 with bound LP-521834 and FE 分子名称: 4-(4-amino-6-{[(1R)-1-naphthalen-2-ylethyl]amino}-1,3,5-triazin-2-yl)-L-phenylalanine, FE (III) ION, Tryptophan 5-hydroxylase 1 著者 Tari, L.W, Swanson, R.V, Hunter, M.J. 登録日 2009-05-11 公開日 2009-11-24 最終更新日 2024-02-21 実験手法 X-RAY DIFFRACTION (1.8 Å) 主引用文献 Mechanism of Inhibition of Novel Tryptophan Hydroxylase Inhibitors Revealed by Co-crystal Structures and Kinetic Analysis Curr Chem Genomics, 4, 2010
3HG2	Human alpha-galactosidase catalytic mechanism 1. Empty active site 分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETIC ACID, Alpha-galactosidase A, ... 著者 Guce, A.I, Clark, N.E, Garman, S.C. 登録日 2009-05-13 公開日 2009-11-24 最終更新日 2023-09-06 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Catalytic mechanism of human alpha-galactosidase. J.Biol.Chem., 285, 2010
3HDK	Crystal structure of chemically synthesized [Aib51/51']HIV-1 protease 分子名称: N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide, [Aib51/51']HIV-1 protease 著者 Torbeev, V.Y, Kent, S.B.H. 登録日 2009-05-07 公開日 2010-04-28 最終更新日 2012-12-12 実験手法 X-RAY DIFFRACTION (1.8 Å) 主引用文献 Protein conformational dynamics in the mechanism of HIV-1 protease catalysis. Proc.Natl.Acad.Sci.USA, 108, 2011
3HG3	Human alpha-galactosidase catalytic mechanism 2. Substrate bound 分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-galactosidase A, ... 著者 Guce, A.I, Clark, N.E, Garman, S.C. 登録日 2009-05-13 公開日 2009-11-24 最終更新日 2024-04-03 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 Catalytic mechanism of human alpha-galactosidase. J.Biol.Chem., 285, 2010
3TPP	Crystal structure of BACE1 complexed with an inhibitor 分子名称: Beta-secretase 1, CHLORIDE ION, N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE, ... 著者 Xu, Y.C, Li, M.J, Greenblatt, H, Chen, T.T, Silman, I, Sussman, J.L. 登録日 2011-09-08 公開日 2011-11-23 最終更新日 2023-11-01 実験手法 X-RAY DIFFRACTION (1.6 Å) 主引用文献 Flexibility of the flap in the active site of BACE1 as revealed by crystal structures and molecular dynamics simulations Acta Crystallogr.,Sect.D, 68, 2012
3TYL	Structure of neuronal nitric oxide synthase heme domain in complex with 6-(((3S,4S)-4-(2-((2-fluorobenzyl)amino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine 分子名称: 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3S,4S)-4-{2-[(2-fluorobenzyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... 著者 Li, H, Poulos, T.L. 登録日 2011-09-26 公開日 2012-03-14 最終更新日 2023-09-13 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 Intramolecular hydrogen bonding: A potential strategy for more bioavailable inhibitors of neuronal nitric oxide synthase. Bioorg.Med.Chem., 20, 2012
3HH2	Crystal structure of the myostatin:follistatin 288 complex 分子名称: CITRIC ACID, Follistatin, Growth/differentiation factor 8, ... 著者 Cash, J.N, Thompson, T.B. 登録日 2009-05-14 公開日 2009-08-04 最終更新日 2017-11-01 実験手法 X-RAY DIFFRACTION (2.15 Å) 主引用文献 The structure of myostatin:follistatin 288: insights into receptor utilization and heparin binding Embo J., 28, 2009
3HFG	Crystal Structure of Human 11-beta-hydroxysteroid-dehydrogenase Bound to an Sulfonyl-piperazine Inhibitor 分子名称: (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-{[3-(1H-1,2,4-triazol-1-yl)phenyl]sulfonyl}piperazine, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE 著者 Bard, J, Svenson, K. 登録日 2009-05-11 公開日 2009-09-29 最終更新日 2024-02-21 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Efficacious 11beta-hydroxysteroid dehydrogenase type I inhibitors in the diet-induced obesity mouse model. J.Med.Chem., 52, 2009
3HG6	Crystal Structure of the Recombinant Onconase from Rana pipiens 分子名称: GLYCEROL, Onconase, SULFATE ION 著者 Camara-Artigas, A, Gavira, J.A, Casares-Atienza, S, Weininger, U, Balbach, J, Garcia-Mira, M.M. 登録日 2009-05-13 公開日 2010-05-19 最終更新日 2023-11-08 実験手法 X-RAY DIFFRACTION (1.7 Å) 主引用文献 Three-state thermal unfolding of onconase. Biophys.Chem., 159, 2011
3U8J	Crystal structure of the acetylcholine binding protein (AChBP) from Lymnaea stagnalis in complex with NS3531 (1-(pyridin-3-yl)-1,4-diazepane) 分子名称: 1-(pyridin-3-yl)-1,4-diazepane, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholine-binding protein, ... 著者 Rohde, L.A.H, Ahring, P.K, Jensen, M.L, Nielsen, E.O, Peters, D, Helgstrand, C, Krintel, C, Harpsoe, K, Gajhede, M, Kastrup, J.S, Balle, T. 登録日 2011-10-17 公開日 2011-12-14 最終更新日 2023-09-13 実験手法 X-RAY DIFFRACTION (2.35 Å) 主引用文献 Intersubunit bridge formation governs agonist efficacy at nicotinic acetylcholine alpha 4 beta 2 receptors: unique role of halogen bonding revealed. J.Biol.Chem., 287, 2012
3U9Y	Crystal structure of human tankyrase 2 catalytic domain in complex with olaparib 分子名称: 4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one, GLYCEROL, SULFATE ION, ... 著者 Narwal, M, Lehtio, L. 登録日 2011-10-20 公開日 2012-01-25 最終更新日 2023-09-13 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Structural basis of selective inhibition of human tankyrases. J.Med.Chem., 55, 2012
3HR8	Crystal Structure of Thermotoga maritima RecA 分子名称: Protein recA 著者 Lee, S, Kim, T.G, Jeong, E.-Y, Ban, C, Jeon, W.-J, Min, K.I, Song, K.-M, Heo, S.-D, Ku, J.K. 登録日 2009-06-09 公開日 2010-06-09 最終更新日 2023-11-01 実験手法 X-RAY DIFFRACTION (1.95 Å) 主引用文献 Crystal Structure of RecA Protein from Thermotoga maritima MSB8 to be published
3UMX	Crystal structure of Pim1 kinase in complex with inhibitor (Z)-2-[(1H-indol-3-yl)methylene]-7-(azepan-1-ylmethyl)-6-hydroxybenzofuran-3(2H)-one 分子名称: (2Z)-7-(azepan-1-ylmethyl)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3(2H)-one, Proto-oncogene serine/threonine-protein kinase pim-1, SULFATE ION 著者 Parker, L.J, Handa, N, Yokoyama, S. 登録日 2011-11-15 公開日 2012-08-08 最終更新日 2023-11-01 実験手法 X-RAY DIFFRACTION (2.55 Å) 主引用文献 Flexibility of the P-loop of Pim-1 kinase: observation of a novel conformation induced by interaction with an inhibitor Acta Crystallogr.,Sect.F, 68, 2012
3USB	Crystal Structure of Bacillus anthracis Inosine Monophosphate Dehydrogenase in the complex with IMP 分子名称: CHLORIDE ION, GLYCEROL, INOSINIC ACID, ... 著者 Kim, Y, Zhang, R, Wu, R, Gu, M, Anderson, W.F, Joachimiak, A, CSGID, Center for Structural Genomics of Infectious Diseases (CSGID) 登録日 2011-11-23 公開日 2011-12-07 最終更新日 2019-08-14 実験手法 X-RAY DIFFRACTION (2.38 Å) 主引用文献 Bacillus anthracis inosine 5'-monophosphate dehydrogenase in action: the first bacterial series of structures of phosphate ion-, substrate-, and product-bound complexes. Biochemistry, 51, 2012
3UTU	High affinity inhibitor of human thrombin 分子名称: (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-2-[(3-chloro-4-methoxybenzene)sulfonamido]-3-{[(4-cyanophenyl)methyl]carbamoyl}propanoyl]pyrrolidine-2-carboxamide, Hirudin variant-1, SODIUM ION, ... 著者 Baum, B, Steinmetzer, T, Heine, A, Klebe, G. 登録日 2011-11-26 公開日 2012-08-29 最終更新日 2023-12-06 実験手法 X-RAY DIFFRACTION (1.55 Å) 主引用文献 Beyond heparinization: design of highly potent thrombin inhibitors suitable for surface coupling Chemmedchem, 7, 2012
3UZC	Thermostabilised Adenosine A2A receptor in complex with 4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol 分子名称: 4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol, Adenosine A2A Receptor 著者 Congreve, M, Andrews, S.P, Dore, A.S, Hollenstein, K, Hurrell, E, Langmead, C.J, Mason, J.S, Ng, I.W, Zhukov, A, Weir, M, Marshall, F.H. 登録日 2011-12-07 公開日 2012-03-21 最終更新日 2023-11-08 実験手法 X-RAY DIFFRACTION (3.341 Å) 主引用文献 Discovery of 1,2,4-Triazine Derivatives as Adenosine A(2A) Antagonists using Structure Based Drug Design J.Med.Chem., 55, 2012
3USN	STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN FIBROBLAST STROMELYSIN-1 INHIBITED WITH THE THIADIAZOLE INHIBITOR IPNU-107859, NMR, 1 STRUCTURE 分子名称: 2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YL)-UREIDO]-N-METHYL-3-PHENYL-PROPIONAMIDE, CALCIUM ION, STROMELYSIN-1, ... 著者 Stockman, B.J. 登録日 1998-06-18 公開日 1999-01-20 最終更新日 2024-05-22 実験手法 SOLUTION NMR 主引用文献 Solution structures of stromelysin complexed to thiadiazole inhibitors. Protein Sci., 7, 1998
3V9B	Crystal structure of the catalytic domain of PDE4D2 with (S)-N-(3-{1-[1-(3-Cyclopropylmethoxy-4-difluoromethoxyphenyl)-2-(1-oxypyridin-4-yl)-ethyl]-1H-pyrazl-3-yl}phenyl)acetamide 分子名称: N-(3-{1-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-4-yl)ethyl]-1H-pyrazol-3-yl}phenyl)acetamide, ZINC ION, cAMP-specific 3',5'-cyclic phosphodiesterase 4D 著者 Kim, H.T, Chang, H.J. 登録日 2011-12-25 公開日 2012-01-18 最終更新日 2023-11-08 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 Stereoselective synthesis of novel pyrazole derivatives using tert-butansulfonamide as a chiral auxiliary Org.Biomol.Chem., 10, 2012

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