4BS6
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![BU of 4bs6 by Molmil](/molmil-images/mine/4bs6) | MOUSE CATHEPSIN S WITH COVALENT LIGAND | 分子名称: | (2S,4R)-4-[2-chloranyl-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(trifluoromethyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide, CATHEPSIN S, GLYCEROL | 著者 | Banner, D.W, Benz, J, Gsell, B, Stihle, M, Ruf, A, Haap, W. | 登録日 | 2013-06-07 | 公開日 | 2014-06-18 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | 主引用文献 | Cathepsin S Nitrile Inhibitors To be Published
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4BS5
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![BU of 4bs5 by Molmil](/molmil-images/mine/4bs5) | MOUSE CATHEPSIN S WITH COVALENT LIGAND | 分子名称: | (2S,4R)-N-[1-(iminomethyl)cyclopropyl]-4-[2-(trifluoromethyl)phenyl]sulfonyl-pyrrolidine-2-carboxamide, CATHEPSIN S | 著者 | Banner, D.W, Benz, J, Gsell, B, Stihle, M, Ruf, A, Haap, W. | 登録日 | 2013-06-07 | 公開日 | 2013-11-27 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | 主引用文献 | Identification of Potent and Selective Cathepsin S (Cats) Inhibitors Containing Different Central Cyclic Scaffolds. J.Med.Chem., 56, 2013
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4BQG
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![BU of 4bqg by Molmil](/molmil-images/mine/4bqg) | structure of HSP90 with an inhibitor bound | 分子名称: | 5-(3,4-dichloro-phenoxy)-benzene-1,3-diol, HSP90AA1 PROTEIN | 著者 | Casale, E, Brasca, M.G, Mantegani, S, Amboldi, N, Bindi, S, Caronni, D, Ceccarelli, W, Colombo, N, DePonti, A, Donati, D, Ermoli, A, Fachin, G, Felder, E.R, Ferguson, R.D, Fiorelli, C, Guanci, M, Isacchi, A, Pesenti, E, Polucci, P, Riceputi, L, Sola, F, Visco, C, Zuccotto, F, Fogliatto, G. | 登録日 | 2013-05-30 | 公開日 | 2013-10-23 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Discovery of Nms-E973 as Novel, Selective and Potent Inhibitor of Heat Shock Protein 90 (Hsp90). Bioorg.Med.Chem., 21, 2013
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4CNH
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![BU of 4cnh by Molmil](/molmil-images/mine/4cnh) | Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor 3-((1R)-1-(5-fluoro-2-methoxyphenyl)ethoxy)-5-(1-methyl-1H- 1,2,3-triazol-5-yl)pyridin-2-amine | 分子名称: | 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethoxy]-5-(1-methyl-1H-1,2,3-triazol-5-yl)pyridin-2-amine, ALK TYROSINE KINASE RECEPTOR | 著者 | McTigue, M.A, Deng, Y.L, Liu, W, Brooun, A, Stewart, A.E. | 登録日 | 2014-01-22 | 公開日 | 2014-05-28 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations. J.Med.Chem., 57, 2014
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4CLI
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![BU of 4cli by Molmil](/molmil-images/mine/4cli) | Structure of the Human Anaplastic Lymphoma Kinase in Complex with PF- 06463922 ((10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16, 17-tetrahydro-2H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11) benzoxadiazacyclotetradecine-3-carbonitrile). | 分子名称: | (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile, ALK TYROSINE KINASE RECEPTOR | 著者 | McTigue, M.A, Deng, Y.L, Liu, W, Brooun, A, Stewart, A.E. | 登録日 | 2014-01-14 | 公開日 | 2014-05-28 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations. J.Med.Chem., 57, 2014
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4KAP
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![BU of 4kap by Molmil](/molmil-images/mine/4kap) | The Binding of Benzoarylsulfonamide Ligands to Human Carbonic Anhydrase is Insensitive to Formal Fluorination of the Ligand | 分子名称: | 4,5,6,7-tetrafluoro-1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION | 著者 | Lange, H, Lockett, M.R, Breiten, B, Heroux, A, Sherman, W, Rappoport, D, Yau, P.O, Snyder, P.W, Whitesides, G.M. | 登録日 | 2013-04-22 | 公開日 | 2013-07-10 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | The Binding of Benzoarylsulfonamide Ligands to Human Carbonic Anhydrase is Insensitive to Formal Fluorination of the Ligand. Angew.Chem.Int.Ed.Engl., 52, 2013
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4KDQ
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![BU of 4kdq by Molmil](/molmil-images/mine/4kdq) | Crystal structure of the hemagglutinin of A/Xinjiang/1/2006 virus | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin | 著者 | Lu, X, Shi, Y, Zhang, W, Zhang, Y, Qi, J, Gao, G.F. | 登録日 | 2013-04-25 | 公開日 | 2013-07-24 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.604 Å) | 主引用文献 | Structure and receptor-binding properties of an airborne transmissible avian influenza A virus hemagglutinin H5 (VN1203mut). Protein Cell, 4, 2013
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4KGG
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![BU of 4kgg by Molmil](/molmil-images/mine/4kgg) | Crystal structure of light mutant2 and dcr3 complex | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, MAGNESIUM ION, Tumor necrosis factor ligand superfamily member 14, ... | 著者 | Liu, W, Bonanno, J.B, Zhan, C, Kumar, P.R, Toro, R, Nathenson, S.G, Almo, S.C, Atoms-to-Animals: The Immune Function Network (IFN), New York Structural Genomics Research Consortium (NYSGRC) | 登録日 | 2013-04-29 | 公開日 | 2013-08-07 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.78 Å) | 主引用文献 | Mechanistic basis for functional promiscuity in the TNF and TNF receptor superfamilies: structure of the LIGHT:DcR3 assembly. Structure, 22, 2014
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4KGX
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![BU of 4kgx by Molmil](/molmil-images/mine/4kgx) | The R state structure of E. coli ATCase with CTP bound | 分子名称: | Aspartate carbamoyltransferase, Aspartate carbamoyltransferase regulatory chain, CYTIDINE-5'-TRIPHOSPHATE, ... | 著者 | Cockrell, G.M, Zheng, Y, Guo, W, Peterson, A.W, Kantrowitz, E.R. | 登録日 | 2013-04-29 | 公開日 | 2013-11-27 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.202 Å) | 主引用文献 | New Paradigm for Allosteric Regulation of Escherichia coli Aspartate Transcarbamoylase. Biochemistry, 52, 2013
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4KOB
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![BU of 4kob by Molmil](/molmil-images/mine/4kob) | |
4CVT
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![BU of 4cvt by Molmil](/molmil-images/mine/4cvt) | Structure of Apobacterioferritin Y58F variant | 分子名称: | BACTERIOFERRITIN, ZINC ION | 著者 | Hingorani, K, Pace, R, Whitney, S, Murray, J.W, Wydrzynski, T, Cheah, M.H, Smith, P, Hillier, W. | 登録日 | 2014-03-29 | 公開日 | 2014-08-20 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.794 Å) | 主引用文献 | Photo-Oxidation of Tyrosine in a Bio-Engineered Bacterioferritin 'Reaction Centre'-A Protein Model for Artificial Photosynthesis. Biochim.Biophys.Acta, 1837, 2014
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4KOU
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![BU of 4kou by Molmil](/molmil-images/mine/4kou) | Crystal structure of a GNAT superfamily acetyltransferase PA4794 in complex with Cefixime | 分子名称: | (6R,7R)-7-({(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetyl}amino)-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 1,2-ETHANEDIOL, SULFATE ION, ... | 著者 | Majorek, K.A, Chruszcz, M, Otwinowski, Z, Joachimiak, A, Minor, W, Midwest Center for Structural Genomics (MCSG) | 登録日 | 2013-05-12 | 公開日 | 2013-06-05 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Structural, Functional, and Inhibition Studies of a Gcn5-related N-Acetyltransferase (GNAT) Superfamily Protein PA4794: A NEW C-TERMINAL LYSINE PROTEIN ACETYLTRANSFERASE FROM PSEUDOMONAS AERUGINOSA. J.Biol.Chem., 288, 2013
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4KQE
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![BU of 4kqe by Molmil](/molmil-images/mine/4kqe) | The mutant structure of the human glycyl-tRNA synthetase E71G | 分子名称: | GLYCEROL, Glycine--tRNA ligase | 著者 | Qin, X, Hao, Z, Tian, Q, Zhang, Z, Zhou, C, Xie, W. | 登録日 | 2013-05-15 | 公開日 | 2014-05-21 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.739 Å) | 主引用文献 | Large Conformational Changes of Insertion 3 in Human Glycyl-tRNA Synthetase (hGlyRS) during Catalysis J.Biol.Chem., 291, 2016
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4CMT
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![BU of 4cmt by Molmil](/molmil-images/mine/4cmt) | Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor 3-((1R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy)- 5-(3-(methylsulfonyl)phenyl)pyridin-2-amine | 分子名称: | 3-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}-5-[3-(methylsulfonyl)phenyl]pyridin-2-amine, ALK TYROSINE KINASE RECEPTOR | 著者 | McTigue, M.A, Deng, Y.L, Liu, W, Brooun, A, Stewart, A.E. | 登録日 | 2014-01-17 | 公開日 | 2014-05-28 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | 主引用文献 | Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations. J.Med.Chem., 57, 2014
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4KS0
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![BU of 4ks0 by Molmil](/molmil-images/mine/4ks0) | Pyruvate kinase (PYK) from Trypanosoma cruzi in the presence of Magnesium, oxalate and F26BP | 分子名称: | 2,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, OXALATE ION, ... | 著者 | Morgan, H.P, Zhong, W, McNae, I.W, Michels, P.A.M, Fothergill-Gilmore, L.A, Walkinshaw, M.D. | 登録日 | 2013-05-17 | 公開日 | 2014-11-19 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Structures of pyruvate kinases display evolutionarily divergent allosteric strategies. R Soc Open Sci, 1, 2014
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4KE4
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![BU of 4ke4 by Molmil](/molmil-images/mine/4ke4) | Elucidation of the structure and reaction mechanism of Sorghum bicolor hydroxycinnamoyltransferase and its structural relationship to other CoA-dependent transferases and synthases | 分子名称: | GLYCEROL, Hydroxycinnamoyl-CoA:shikimate hydroxycinnamoyl transferase, TETRAETHYLENE GLYCOL | 著者 | Walker, A.M, Hayes, R.P, Youn, B, Vermerris, W, Sattler, S.E, Kang, C. | 登録日 | 2013-04-25 | 公開日 | 2013-05-15 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.012 Å) | 主引用文献 | Elucidation of the structure and reaction mechanism of sorghum hydroxycinnamoyltransferase and its structural relationship to other coenzyme a-dependent transferases and synthases. Plant Physiol., 162, 2013
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4CVP
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![BU of 4cvp by Molmil](/molmil-images/mine/4cvp) | Structure of Apobacterioferritin | 分子名称: | BACTERIOFERRITIN, FE (III) ION | 著者 | Hingorani, K, Pace, R, Whitney, S, Murray, J.W, Wydrzynski, T, Cheah, M.H, Smith, P, Hillier, W. | 登録日 | 2014-03-28 | 公開日 | 2014-08-20 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.11 Å) | 主引用文献 | Photo-Oxidation of Tyrosine in a Bio-Engineered Bacterioferritin 'Reaction Centre'-A Protein Model for Artificial Photosynthesis. Biochim.Biophys.Acta, 1837, 2014
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4KFN
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![BU of 4kfn by Molmil](/molmil-images/mine/4kfn) | Structure-Based Discovery of Novel Amide-Containing Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors | 分子名称: | 1,2-ETHANEDIOL, N-[4-(piperidin-1-ylsulfonyl)benzyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide, Nicotinamide phosphoribosyltransferase, ... | 著者 | Zheng, X, Bauer, P, Baumeister, T, Buckmelter, A.J, Caligiuri, M, Clodfelter, K.H, Han, B, Ho, Y, Kley, N, Lin, J, Reynolds, D.J, Sharma, G, Smith, C.C, Wang, Z, Dragovich, P.S, Gunzner-Toste, J, Liederer, B.M, Ly, J, O'Brien, T, Oh, A, Wang, L, Wang, W, Xiao, Y, Zak, M, Zhao, G, Yuen, P, Bair, K.W. | 登録日 | 2013-04-27 | 公開日 | 2013-05-08 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Structure-based identification of ureas as novel nicotinamide phosphoribosyltransferase (nampt) inhibitors. J.Med.Chem., 56, 2013
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4CNE
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![BU of 4cne by Molmil](/molmil-images/mine/4cne) | Crystal structure of E.coli TrmJ in complex with S-adenosyl-L- homocysteine | 分子名称: | DI(HYDROXYETHYL)ETHER, S-ADENOSYL-L-HOMOCYSTEINE, TRNA (CYTIDINE/URIDINE-2'-O-)-METHYLTRANSFERASE TRMJ | 著者 | Van Laer, B, Somme, J, Roovers, M, Steyaert, J, Droogmans, L, Versees, W. | 登録日 | 2014-01-22 | 公開日 | 2014-07-02 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Characterization of Two Homologous 2'-O-Methyltransferases Showing Different Specificities for Their tRNA Substrates. RNA, 20, 2014
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4CXY
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![BU of 4cxy by Molmil](/molmil-images/mine/4cxy) | Crystal structure of human FTO in complex with acylhydrazine inhibitor 21 | 分子名称: | (E)-4-(2-Nicotinoylhydrazinyl)-4-oxobut-2-enoic acid, ALPHA-KETOGLUTARATE-DEPENDENT DIOXYGENASE FTO, NICKEL (II) ION | 著者 | Toh, D.W, Sun, L, Tan, J, Chen, Y, Lau, L.Z.M, Hong, W, Woon, E.C.Y, Gao, Y.G. | 登録日 | 2014-04-09 | 公開日 | 2014-10-01 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | 主引用文献 | A strategy based on nucleotide specificity leads to a subfamily-selective and cell-active inhibitor ofN6-methyladenosine demethylase FTO. Chem Sci, 6, 2015
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4KRY
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![BU of 4kry by Molmil](/molmil-images/mine/4kry) | Structure of Aes from E. coli in covalent complex with PMS | 分子名称: | Acetyl esterase, IMIDAZOLE, PENTAETHYLENE GLYCOL, ... | 著者 | Schiefner, A, Gerber, K, Brosig, A, Boos, W. | 登録日 | 2013-05-17 | 公開日 | 2013-08-21 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Structural and mutational analyses of Aes, an inhibitor of MalT in Escherichia coli. Proteins, 82, 2014
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4CG3
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![BU of 4cg3 by Molmil](/molmil-images/mine/4cg3) | Structural and functional studies on a thermostable polyethylene therephtalate degrading hydrolase from Thermobifida fusca | 分子名称: | CUTINASE, SULFATE ION | 著者 | Roth, C, Wei, R, Oeser, T, Then, J, Foellner, C, Zimmermann, W, Straeter, N. | 登録日 | 2013-11-20 | 公開日 | 2014-06-25 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Structural and Functional Studies on a Thermostable Polyethylene Terephthalate Degrading Hydrolase from Thermobifida Fusca. Appl.Microbiol.Biotechnol., 98, 2014
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4CNF
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![BU of 4cnf by Molmil](/molmil-images/mine/4cnf) | Crystal structure of Sulfolobus acidocaldarius TrmJ | 分子名称: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | 著者 | Van Laer, B, Somme, J, Roovers, M, Steyaert, J, Droogmans, L, Versees, W. | 登録日 | 2014-01-22 | 公開日 | 2014-07-02 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Characterization of Two Homologous 2'-O-Methyltransferases Showing Different Specificities for Their tRNA Substrates. RNA, 20, 2014
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4CVS
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![BU of 4cvs by Molmil](/molmil-images/mine/4cvs) | Structure of Apobacterioferritin Y45F variant | 分子名称: | BACTERIOFERRITIN, CADMIUM ION | 著者 | Hingorani, K, Pace, R, Whitney, S, Murray, J.W, Wydrzynski, T, Cheah, M.H, Smith, P, Hillier, W. | 登録日 | 2014-03-29 | 公開日 | 2014-08-20 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.392 Å) | 主引用文献 | Photo-Oxidation of Tyrosine in a Bio-Engineered Bacterioferritin 'Reaction Centre'-A Protein Model for Artificial Photosynthesis. Biochim.Biophys.Acta, 1837, 2014
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4L0G
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![BU of 4l0g by Molmil](/molmil-images/mine/4l0g) | Crystal Structure of a GH48 cellobiohydrolase from Caldicellulosiruptor bescii | 分子名称: | 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Glycoside hydrolase family 48, ... | 著者 | Jiao, A, Bai, A, Yan, F, Geng, W. | 登録日 | 2013-05-31 | 公開日 | 2014-04-30 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Crystallization and preliminary X-ray analysis of a processive cellobiohydrolase CbCBH48A from Caldicellulosiruptor bescii to be published
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