3HT9
 
 | | 2-methoxyphenol in complex with T4 lysozyme L99A/M102Q | | 分子名称: | BETA-MERCAPTOETHANOL, Guaiacol, Lysozyme, ... | | 著者 | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | | 登録日 | 2009-06-11 | | 公開日 | 2009-11-03 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | | 主引用文献 | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
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3HUK
 | | Benzylacetate in complex with T4 lysozyme L99A/M102Q | | 分子名称: | BETA-MERCAPTOETHANOL, Lysozyme, PHOSPHATE ION, ... | | 著者 | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | | 登録日 | 2009-06-14 | | 公開日 | 2009-11-03 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.29 Å) | | 主引用文献 | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
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3I06
 | | Crystal structure of cruzain covalently bound to a purine nitrile | | 分子名称: | 6-[(3,5-difluorophenyl)amino]-9-ethyl-9H-purine-2-carbonitrile, Cruzipain | | 著者 | Ferreira, R.S, Shoichet, B.K, McKerrow, J.H. | | 登録日 | 2009-06-24 | | 公開日 | 2009-12-15 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | | 主引用文献 | Identification and optimization of inhibitors of trypanosomal cysteine proteases: cruzain, rhodesain, and TbCatB.
J.Med.Chem., 53, 2010
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3HT6
 | | 2-methylphenol in complex with T4 lysozyme L99A/M102Q | | 分子名称: | Lysozyme, PHOSPHATE ION, o-cresol | | 著者 | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | | 登録日 | 2009-06-11 | | 公開日 | 2009-11-03 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | | 主引用文献 | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
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3HTD
 | | (Z)-Thiophene-2-carboxaldoxime in complex with T4 lysozyme L99A/M102Q | | 分子名称: | (NZ)-N-(thiophen-2-ylmethylidene)hydroxylamine, BETA-MERCAPTOETHANOL, Lysozyme, ... | | 著者 | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | | 登録日 | 2009-06-11 | | 公開日 | 2009-11-03 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
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3ITA
 | | Crystal structure of Penicillin-Binding Protein 6 (PBP6) from E. coli in acyl-enzyme complex with ampicillin | | 分子名称: | (2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, (2S,5R,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID, D-alanyl-D-alanine carboxypeptidase dacC, ... | | 著者 | Chen, Y, Zhang, W, Shi, Q, Hesek, D, Lee, M, Mobashery, S, Shoichet, B.K. | | 登録日 | 2009-08-27 | | 公開日 | 2009-10-20 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Crystal structures of penicillin-binding protein 6 from Escherichia coli.
J.Am.Chem.Soc., 131, 2009
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3IT9
 | | Crystal structure of Penicillin-Binding Protein 6 (PBP6) from E. coli in apo state | | 分子名称: | D-alanyl-D-alanine carboxypeptidase dacC, SULFATE ION, beta-D-fructofuranose-(2-1)-alpha-D-glucopyranose | | 著者 | Chen, Y, Zhang, W, Shi, Q, Hesek, D, Lee, M, Mobashery, S, Shoichet, B.K. | | 登録日 | 2009-08-27 | | 公開日 | 2009-10-20 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Crystal structures of penicillin-binding protein 6 from Escherichia coli.
J.Am.Chem.Soc., 131, 2009
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3ITB
 | | Crystal structure of Penicillin-Binding Protein 6 (PBP6) from E. coli in complex with a substrate fragment | | 分子名称: | D-alanyl-D-alanine carboxypeptidase DacC, Peptidoglycan substrate (AMV)A(FGA)K(DAL)(DAL), SULFATE ION, ... | | 著者 | Chen, Y, Zhang, W, Shi, Q, Hesek, D, Lee, M, Mobashery, S, Shoichet, B.K. | | 登録日 | 2009-08-27 | | 公開日 | 2009-10-20 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Crystal structures of penicillin-binding protein 6 from Escherichia coli.
J.Am.Chem.Soc., 131, 2009
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3KKU
 | | Cruzain in complex with a non-covalent ligand | | 分子名称: | 1,2-ETHANEDIOL, Cruzipain, N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-bromophenoxy)acetamide, ... | | 著者 | Ferreira, R.S, Eidam, O, Shoichet, B.K. | | 登録日 | 2009-11-06 | | 公開日 | 2010-07-07 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.28 Å) | | 主引用文献 | Complementarity between a docking and a high-throughput screen in discovering new cruzain inhibitors.
J.Med.Chem., 53, 2010
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2OFJ
 | | Crystal structure of the E190A mutant of o-succinylbenzoate synthase from Escherichia coli | | 分子名称: | O-succinylbenzoate synthase | | 著者 | Nagatani, R.A, Gonzalez, A, Shoichet, B.K, Brinen, L.S, Babbitt, P.C. | | 登録日 | 2007-01-03 | | 公開日 | 2007-06-12 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Stability for Function Trade-Offs in the Enolase Superfamily "Catalytic Module".
Biochemistry, 46, 2007
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2OTY
 | | 1,2-dichlorobenzene in complex with T4 Lysozyme L99A | | 分子名称: | 1,2-DICHLOROBENZENE, BETA-MERCAPTOETHANOL, Lysozyme, ... | | 著者 | Graves, A.P, Shoichet, B.K. | | 登録日 | 2007-02-09 | | 公開日 | 2007-08-07 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | | 主引用文献 | Predicting absolute ligand binding free energies to a simple model site.
J.Mol.Biol., 371, 2007
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2OU0
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2P9V
 | | Structure of AmpC beta-lactamase with cross-linked active site after exposure to small molecule inhibitor | | 分子名称: | Beta-lactamase, PHOSPHATE ION | | 著者 | Babaoglu, K, Wyrembak, P.N, Pelto, R.B, Shoichet, B.K, Pratt, R.F. | | 登録日 | 2007-03-26 | | 公開日 | 2007-08-14 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | O-Aryloxycarbonyl Hydroxamates: New beta-Lactamase Inhibitors That Cross-Link the Active Site.
J.Am.Chem.Soc., 129, 2007
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2OTZ
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2P74
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2PU4
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2PLM
 | | Crystal structure of the protein TM0936 from Thermotoga maritima complexed with ZN and S-inosylhomocysteine | | 分子名称: | (2S)-2-AMINO-4-({[(2S,3S,4R,5R)-3,4-DIHYDROXY-5-(6-OXO-1,6-DIHYDRO-9H-PURIN-9-YL)TETRAHYDROFURAN-2-YL]METHYL}THIO)BUTANOIC ACID, Uncharacterized protein, ZINC ION | | 著者 | Fedorov, A.A, Fedorov, E.V, Hermann, J.C, Marti-Arbona, R, Shoichet, B.K, Raushel, F.M, Almo, S.C. | | 登録日 | 2007-04-20 | | 公開日 | 2007-07-17 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structure-based activity prediction for an enzyme of unknown function
Nature, 448, 2007
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2PU2
 | | AmpC beta-lactamase with bound Phthalamide inhibitor | | 分子名称: | 2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOISOINDOLINE-5-CARBOXYLIC ACID, Beta-lactamase, PHOSPHATE ION | | 著者 | Babaoglu, K, Shoichet, B.K. | | 登録日 | 2007-05-08 | | 公開日 | 2008-04-15 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | | 主引用文献 | Comprehensive mechanistic analysis of hits from high-throughput and docking screens against beta-lactamase.
J.Med.Chem., 51, 2008
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2RB2
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2RBV
 | | Cytochrome C Peroxidase in complex with (1-methyl-1h-pyrrol-2-yl)-methylamine | | 分子名称: | 1-(1-methyl-1H-pyrrol-2-yl)methanamine, Cytochrome C Peroxidase, PHOSPHATE ION, ... | | 著者 | Graves, A.P, Boyce, S.E, Shoichet, B.K. | | 登録日 | 2007-09-19 | | 公開日 | 2008-03-18 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.39 Å) | | 主引用文献 | Rescoring docking hit lists for model cavity sites: predictions and experimental testing.
J.Mol.Biol., 377, 2008
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2RBR
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2RBS
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2RAZ
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2RBP
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2RC2
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