8OGT
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![BU of 8ogt by Molmil](/molmil-images/mine/8ogt) | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry C04 | 分子名称: | 2-hydrazinyl-4-methoxypyrimidine, Cyclic di-AMP synthase CdaA, MAGNESIUM ION | 著者 | Garbers, T.B, Neumann, P, Wollenhaupt, J, Weiss, M.S, Ficner, R. | 登録日 | 2023-03-20 | 公開日 | 2024-03-27 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry C04 To Be Published
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8OHF
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![BU of 8ohf by Molmil](/molmil-images/mine/8ohf) | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry F04 | 分子名称: | Cyclic di-AMP synthase CdaA, MAGNESIUM ION, N-[(4-bromo-3-methylphenyl)methyl]-2-(methylsulfonyl)ethan-1-amine | 著者 | Garbers, T.B, Neumann, P, Wollenhaupt, J, Weiss, M.S, Ficner, R. | 登録日 | 2023-03-21 | 公開日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.22 Å) | 主引用文献 | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry F04 To Be Published
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8OGW
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![BU of 8ogw by Molmil](/molmil-images/mine/8ogw) | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry D02 | 分子名称: | Cyclic di-AMP synthase CdaA, MAGNESIUM ION, ~{N}-[5-azanyl-2,4-bis(fluoranyl)phenyl]propane-1-sulfonamide | 著者 | Garbers, T.B, Neumann, P, Wollenhaupt, J, Weiss, M.S, Ficner, R. | 登録日 | 2023-03-20 | 公開日 | 2024-03-27 | 実験手法 | X-RAY DIFFRACTION (1.17 Å) | 主引用文献 | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry D02 To Be Published
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8OHO
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![BU of 8oho by Molmil](/molmil-images/mine/8oho) | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry H11 | 分子名称: | 1-cyclopentyl-3-[[(2~{S})-oxolan-2-yl]methyl]urea, Cyclic di-AMP synthase CdaA, MAGNESIUM ION, ... | 著者 | Garbers, T.B, Neumann, P, Wollenhaupt, J, Weiss, M.S, Ficner, R. | 登録日 | 2023-03-21 | 公開日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.32 Å) | 主引用文献 | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry H11 To Be Published
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4B2C
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![BU of 4b2c by Molmil](/molmil-images/mine/4b2c) | Structure of the factor Xa-like trypsin variant triple-Ala (TPA) in complex with eglin C | 分子名称: | 1,2-ETHANEDIOL, CALCIUM ION, CATIONIC TRYPSIN, ... | 著者 | Menzel, A, Neumann, P, Stubbs, M.T. | 登録日 | 2012-07-13 | 公開日 | 2012-08-01 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | 主引用文献 | Thermodynamic signatures in macromolecular interactions involving conformational flexibility. Biol.Chem., 395, 2014
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4AZY
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![BU of 4azy by Molmil](/molmil-images/mine/4azy) | Design and Synthesis of BACE1 Inhibitors with In Vivo Brain Reduction of beta-Amyloid Peptides (COMPOUND 10) | 分子名称: | (1S)-4-fluoro-1-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-[2-(trifluoromethyl)pyridin-4-yl]-1H-isoindol-3-amine, ACETATE ION, BETA-SECRETASE 1, ... | 著者 | Swahn, B.M, Kolmodin, K, Karlstrom, S, von Berg, S, Soderman, P, Holenz, J, Berg, S, Lindstrom, J, Sundstrom, M, Turek, D, Kihlstrom, J, Slivo, C, Andersson, L, Pyring, D, Ohberg, L, Kers, A, Bogar, K, Bergh, M, Olsson, L.L, Janson, J, Eketjall, S, Georgievska, B, Jeppsson, F, Falting, J. | 登録日 | 2012-06-27 | 公開日 | 2012-10-17 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | 主引用文献 | Design and synthesis of beta-site amyloid precursor protein cleaving enzyme (BACE1) inhibitors with in vivo brain reduction of beta-amyloid peptides. J. Med. Chem., 55, 2012
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4B2B
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![BU of 4b2b by Molmil](/molmil-images/mine/4b2b) | Structure of the factor Xa-like trypsin variant triple-Ala (TGPA) in complex with eglin C | 分子名称: | 1,2-ETHANEDIOL, CALCIUM ION, CATIONIC TRYPSIN, ... | 著者 | Menzel, A, Neumann, P, Stubbs, M.T. | 登録日 | 2012-07-13 | 公開日 | 2012-08-01 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.36 Å) | 主引用文献 | Thermodynamic signatures in macromolecular interactions involving conformational flexibility. Biol.Chem., 395, 2014
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4A92
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![BU of 4a92 by Molmil](/molmil-images/mine/4a92) | Full-length HCV NS3-4A protease-helicase in complex with a macrocyclic protease inhibitor. | 分子名称: | (1'R,2R,2'S,6S,24AS)-17-FLUORO-6-(1-METHYL-2-OXOPIPERIDINE-3-CARBOXAMIDO)-19,19-DIOXIDO-5,21,24-TRIOXO-2'-VINYL-1,2,3,5,6,7,8,9,10,11,12,13,14,20,21,23,24,24A-OCTADECAHYDROSPIRO[BENZO[S]PYRROLO[2,1-G][1,2,5,8,18]THIATETRAAZACYCLOICOSINE-22,1'-CYCLOPRO-2-CARBOXYLATEPAN]-2-YL 4-FLUOROISOINDOLINE, SERINE PROTEASE NS3, ZINC ION | 著者 | Schiering, N, D'Arcy, A, Simic, O, Eder, J, Raman, P, Svergun, D.I, Bodendorf, U. | 登録日 | 2011-11-23 | 公開日 | 2011-12-28 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.73 Å) | 主引用文献 | A Macrocyclic Hcv Ns3/4A Protease Inhibitor Interacts with Protease and Helicase Residues in the Complex with its Full- Length Target. Proc.Natl.Acad.Sci.USA, 108, 2011
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4B2D
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![BU of 4b2d by Molmil](/molmil-images/mine/4b2d) | human PKM2 with L-serine and FBP bound. | 分子名称: | 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, PYRUVATE KINASE ISOZYMES M1/M2, ... | 著者 | Chaneton, B, Hillmann, P, Zheng, L, Martin, A.C.L, Maddocks, O.D.K, Chokkathukalam, A, Coyle, J.E, Jankevics, A, Holding, F.P, Vousden, K.H, Frezza, C, O'Reilly, M, Gottlieb, E. | 登録日 | 2012-07-13 | 公開日 | 2012-10-10 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Serine is a natural ligand and allosteric activator of pyruvate kinase M2. Nature, 491, 2012
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4ACM
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![BU of 4acm by Molmil](/molmil-images/mine/4acm) | CDK2 IN COMPLEX WITH 3-AMINO-6-(4-{[2-(DIMETHYLAMINO)ETHYL]SULFAMOYL}-PHENYL)-N-PYRIDIN-3-YLPYRAZINE-2-CARBOXAMIDE | 分子名称: | 3-AMINO-6-(4-{[2-(DIMETHYLAMINO)ETHYL]SULFAMOYL}PHENYL)-N-PYRIDIN-3-YLPYRAZINE-2-CARBOXAMIDE, CYCLIN-DEPENDENT KINASE 2, GLYCEROL | 著者 | Berg, S, Bhat, R, Anderson, M, Bergh, M, Brassington, C, Hellberg, S, Jerning, E, Hogdin, K, Lo-Alfredsson, Y, Neelissen, J, Nilsson, Y, Ormo, M, Soderman, P, Stanway, J, Tucker, J, von Berg, S, Weigelt, T, Xue, Y. | 登録日 | 2011-12-16 | 公開日 | 2012-05-16 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | 主引用文献 | Discovery of novel potent and highly selective glycogen synthase kinase-3 beta (GSK3 beta ) inhibitors for Alzheimer's disease: design, synthesis, and characterization of pyrazines. J. Med. Chem., 55, 2012
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8PNE
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4C38
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![BU of 4c38 by Molmil](/molmil-images/mine/4c38) | PKA-S6K1 Chimera with compound 21e (CCT239066) bound | 分子名称: | 4-(1-ethyl-6-methyl-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR PEPTIDE, ... | 著者 | Couty, S, Westwood, I.M, Kalusa, A, Cano, C, Travers, J, Boxall, K, Chow, C.L, Burns, S, Schmitt, J, Pickard, L, Barillari, C, McAndrew, P.C, Clarke, P.A, Linardopoulos, S, Griffin, R.J, Aherne, G.W, Raynaud, F.I, Workman, P, Jones, K, van Montfort, R.L.M. | 登録日 | 2013-08-21 | 公開日 | 2013-10-09 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | 主引用文献 | The discovery of potent ribosomal S6 kinase inhibitors by high-throughput screening and structure-guided drug design. Oncotarget, 4, 2013
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4C36
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![BU of 4c36 by Molmil](/molmil-images/mine/4c36) | PKA-S6K1 Chimera with compound 15e (CCT147581) bound | 分子名称: | 4-[1-(cyclopropylmethyl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, ... | 著者 | Couty, S, Westwood, I.M, Kalusa, A, Cano, C, Travers, J, Boxall, K, Chow, C.L, Burns, S, Schmitt, J, Pickard, L, Barillari, C, McAndrew, P.C, Clarke, P.A, Linardopoulos, S, Griffin, R.J, Aherne, G.W, Raynaud, F.I, Workman, P, Jones, K, van Montfort, R.L.M. | 登録日 | 2013-08-21 | 公開日 | 2013-10-09 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | 主引用文献 | The discovery of potent ribosomal S6 kinase inhibitors by high-throughput screening and structure-guided drug design. Oncotarget, 4, 2013
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4C37
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![BU of 4c37 by Molmil](/molmil-images/mine/4c37) | PKA-S6K1 Chimera with compound 21a (CCT196539) bound | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(6-bromo-1-ethyl-1H-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, ... | 著者 | Couty, S, Westwood, I.M, Kalusa, A, Cano, C, Travers, J, Boxall, K, Chow, C.L, Burns, S, Schmitt, J, Pickard, L, Barillari, C, McAndrew, P.C, Clarke, P.A, Linardopoulos, S, Griffin, R.J, Aherne, G.W, Raynaud, F.I, Workman, P, Jones, K, van Montfort, R.L.M. | 登録日 | 2013-08-21 | 公開日 | 2013-10-09 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | The discovery of potent ribosomal S6 kinase inhibitors by high-throughput screening and structure-guided drug design. Oncotarget, 4, 2013
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4B2A
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![BU of 4b2a by Molmil](/molmil-images/mine/4b2a) | Structure of the factor Xa-like trypsin variant triple-Ala (TGA) in complex with eglin C | 分子名称: | 1,2-ETHANEDIOL, CALCIUM ION, CATIONIC TRYPSIN, ... | 著者 | Menzel, A, Neumann, P, Stubbs, M.T. | 登録日 | 2012-07-13 | 公開日 | 2012-08-01 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | 主引用文献 | Thermodynamic signatures in macromolecular interactions involving conformational flexibility. Biol.Chem., 395, 2014
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4B00
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![BU of 4b00 by Molmil](/molmil-images/mine/4b00) | Design and Synthesis of BACE1 Inhibitors with In Vivo Brain Reduction of beta-Amyloid Peptides (COMPOUND (R)-41) | 分子名称: | 5-{(1R)-3-amino-4-fluoro-1-[3-(5-prop-1-yn-1-ylpyridin-3-yl)phenyl]-1H-isoindol-1-yl}-1-ethyl-3-methylpyridin-2(1H)-one, ACETATE ION, BETA-SECRETASE 1 | 著者 | Swahn, B.M, Kolmodin, K, Karlstrom, S, von Berg, S, Soderman, P, Holenz, J, Berg, S, Lindstrom, J, Sundstrom, M, Turek, D, Kihlstrom, J, Slivo, C, Andersson, L, Pyring, D, Ohberg, L, Kers, A, Bogar, K, Bergh, M, Olsson, L.L, Janson, J, Eketjall, S, Georgievska, B, Jeppsson, F, Falting, J. | 登録日 | 2012-06-27 | 公開日 | 2012-10-17 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | 主引用文献 | Design and synthesis of beta-site amyloid precursor protein cleaving enzyme (BACE1) inhibitors with in vivo brain reduction of beta-amyloid peptides. J. Med. Chem., 55, 2012
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4C34
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![BU of 4c34 by Molmil](/molmil-images/mine/4c34) | PKA-S6K1 Chimera with Staurosporine bound | 分子名称: | CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, GLYCEROL, ... | 著者 | Couty, S, Westwood, I.M, Kalusa, A, Cano, C, Travers, J, Boxall, K, Chow, C.L, Burns, S, Schmitt, J, Pickard, L, Barillari, C, McAndrew, P.C, Clarke, P.A, Linardopoulos, S, Griffin, R.J, Aherne, G.W, Raynaud, F.I, Workman, P, Jones, K, van Montfort, R.L.M. | 登録日 | 2013-08-21 | 公開日 | 2013-10-09 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | 主引用文献 | The discovery of potent ribosomal S6 kinase inhibitors by high-throughput screening and structure-guided drug design. Oncotarget, 4, 2013
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4CSS
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![BU of 4css by Molmil](/molmil-images/mine/4css) | Crystal structure of FimH in complex with a sulfonamide biphenyl alpha D-mannoside | 分子名称: | 4'-(alpha-D-Mannopyranosyloxy)-biphenyl-4-methyl sulfonamide, GLYCEROL, PROTEIN FIMH | 著者 | Kleeb, S, Pang, L, Mayer, K, Sigl, A, Eris, D, Preston, R.C, Zihlmann, P, Abgottspon, D, Hutter, A, Scharenberg, M, Jian, X, Navarra, G, Rabbani, S, Smiesko, M, Luedin, N, Jakob, R.P, Schwardt, O, Maier, T, Sharpe, T, Ernst, B. | 登録日 | 2014-03-10 | 公開日 | 2015-02-25 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.069 Å) | 主引用文献 | Fimh Antagonists: Bioisosteres to Improve the in Vitro and in Vivo Pk/Pd Profile. J.Med.Chem., 58, 2015
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4EX6
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![BU of 4ex6 by Molmil](/molmil-images/mine/4ex6) | Crystal structure of the alnumycin P phosphatase AlnB | 分子名称: | AlnB, BORIC ACID, MAGNESIUM ION | 著者 | Oja, T, Niiranen, L, Sandalova, T, Klika, K.D, Niemi, J, Mantsala, P, Schneider, G, Metsa-Ketela, M. | 登録日 | 2012-04-30 | 公開日 | 2013-01-16 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | 主引用文献 | Structural basis for C-ribosylation in the alnumycin A biosynthetic pathway. Proc.Natl.Acad.Sci.USA, 110, 2013
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5URF
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![BU of 5urf by Molmil](/molmil-images/mine/5urf) | The structure of human bocavirus 1 | 分子名称: | viral protein 3 | 著者 | Mietzsch, M, Kailasan, S, Garrison, J, Ilyas, M, Chipman, P, Kandola, K, Jansen, M, Spear, J, Sousa, D, McKenna, R, Soderlund-Venermo, M, Baker, T, Agbandje-McKenna, M. | 登録日 | 2017-02-10 | 公開日 | 2017-03-29 | 最終更新日 | 2024-03-13 | 実験手法 | ELECTRON MICROSCOPY (2.9 Å) | 主引用文献 | Structural Insights into Human Bocaparvoviruses. J. Virol., 91, 2017
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2Y3I
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![BU of 2y3i by Molmil](/molmil-images/mine/2y3i) | The structure of the fully closed conformation of human PGK in complex with L-ADP, 3PG and the TSA aluminium tetrafluoride | 分子名称: | 3-PHOSPHOGLYCERIC ACID, CHLORIDE ION, L-ADENOSINE-5'-DIPHOSPHATE, ... | 著者 | Bowler, M.W, Chaloin, L, Lionne, C. | 登録日 | 2010-12-21 | 公開日 | 2011-04-27 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Interaction of Human 3-Phosphoglycerate Kinase with its Two Substrates: Is Substrate Antagonism a Kinetic Advantage? J.Mol.Biol., 409, 2011
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2YBE
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![BU of 2ybe by Molmil](/molmil-images/mine/2ybe) | The structure of the fully closed conformation of human PGK in complex with L-ADP, 3PG and the TSA aluminium tetrafluoride at 2.0 A resolution | 分子名称: | 3-PHOSPHOGLYCERIC ACID, CHLORIDE ION, L-ADENOSINE-5'-DIPHOSPHATE, ... | 著者 | Bowler, M.W, Chaloin, L, Lionne, C. | 登録日 | 2011-03-07 | 公開日 | 2011-04-27 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Interaction of Human 3-Phosphoglycerate Kinase with its Two Substrates: Is Substrate Antagonism a Kinetic Advantage? J.Mol.Biol., 409, 2011
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6NYQ
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![BU of 6nyq by Molmil](/molmil-images/mine/6nyq) | |
2IPK
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![BU of 2ipk by Molmil](/molmil-images/mine/2ipk) | Crystal Structure of the MHC Class II Molecule HLA-DR1 in Complex with the Fluorogenic Peptide, AcPKXVKQNTLKLAT (X=3-[5-(dimethylamino)-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl]-L-alanine) and the Superantigen, SEC3 Variant 3B2 | 分子名称: | Enterotoxin type C-3, HA related Fluorogenic Peptide, AcPKXVKQNTLKLAT (X=3-[5-(dimethylamino)-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl]-L-alanine), ... | 著者 | Nguyen, T.T, Stern, L.J. | 登録日 | 2006-10-12 | 公開日 | 2007-03-13 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Fluorogenic probes for monitoring peptide binding to class II MHC proteins in living cells. Nat.Chem.Biol., 3, 2007
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5MUC
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![BU of 5muc by Molmil](/molmil-images/mine/5muc) | Crystal structure of the FimH lectin domain in complex with 1,5-Anhydromannitol | 分子名称: | 1-deoxy-alpha-D-mannopyranose, Protein FimH | 著者 | Jakob, R.P, Rabbani, S, Ernst, B, Maier, T. | 登録日 | 2017-01-13 | 公開日 | 2018-02-14 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | KinITC-One Method Supports both Thermodynamic and Kinetic SARs as Exemplified on FimH Antagonists. Chemistry, 24, 2018
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