3GQZ
 
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3GTC
 | | AmpC beta-lactamase in complex with Fragment-based Inhibitor | | 分子名称: | (1R,2S)-2-(5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)cyclohexanecarboxylic acid, Beta-lactamase, PHOSPHATE ION | | 著者 | Teotico, D.T, Shoichet, B.K. | | 登録日 | 2009-03-27 | | 公開日 | 2009-04-14 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Docking for fragment inhibitors of AmpC beta-lactamase
Proc.Natl.Acad.Sci.USA, 106, 2009
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3HT8
 | | 5-chloro-2-methylphenol in complex with T4 lysozyme L99A/M102Q | | 分子名称: | 5-chloro-2-methylphenol, 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 | 2009-06-11 | | 公開日 | 2009-11-03 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.6 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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3HTG
 | | 2-ethoxy-3,4-dihydro-2h-pyran in complex with T4 lysozyme L99A/M102Q | | 分子名称: | (2S)-2-ethoxy-3,4-dihydro-2H-pyran, 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 (1.26 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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3HUA
 | | 4,5,6,7-tetrahydroindole in complex with T4 lysozyme L99A/M102Q | | 分子名称: | 4,5,6,7-tetrahydro-1H-indole, 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 | 2009-06-13 | | 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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3HTB
 | | 2-propylphenol in complex with T4 lysozyme L99A/M102Q | | 分子名称: | 2-propylphenol, 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 (1.81 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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3HT7
 | | 2-ethylphenol in complex with T4 lysozyme L99A/M102Q | | 分子名称: | 2-ethylphenol, 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 (1.7 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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3HTF
 | | 4-chloro-1h-pyrazole in complex with T4 lysozyme L99A/M102Q | | 分子名称: | 4-chloro-1H-pyrazole, 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 (1.85 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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3G2Z
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3G35
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3G31
 | | CTX-M-9 class A beta-lactamase complexed with compound 4 (GF1) | | 分子名称: | (2S)-2-[(3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl]propanoic acid, Beta-lactamase CTX-M-9a, DIMETHYL SULFOXIDE, ... | | 著者 | Chen, Y, Shoichet, B.K. | | 登録日 | 2009-02-01 | | 公開日 | 2009-03-24 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Molecular docking and ligand specificity in fragment-based inhibitor discovery
Nat.Chem.Biol., 5, 2009
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3G30
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3G32
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3G2Y
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3G34
 | | CTX-M-9 class A beta-lactamase complexed with compound 11 (1CE) | | 分子名称: | 3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one, Beta-lactamase CTX-M-9a, DIMETHYL SULFOXIDE, ... | | 著者 | Chen, Y, Shoichet, B.K. | | 登録日 | 2009-02-01 | | 公開日 | 2009-03-24 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.31 Å) | | 主引用文献 | Molecular docking and ligand specificity in fragment-based inhibitor discovery
Nat.Chem.Biol., 5, 2009
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3GVB
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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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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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3FKV
 | | AmpC K67R mutant complexed with benzo(b)thiophene-2-boronic acid (bzb) | | 分子名称: | BENZO[B]THIOPHENE-2-BORONIC ACID, Beta-lactamase, PHOSPHATE ION, ... | | 著者 | Chen, Y, McReynolds, A, Shoichet, B.K. | | 登録日 | 2008-12-17 | | 公開日 | 2009-03-24 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.847 Å) | | 主引用文献 | Re-examining the role of Lys67 in class C beta-lactamase catalysis.
Protein Sci., 18, 2009
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3GR2
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3HU8
 | | 2-ethoxyphenol in complex with T4 lysozyme L99A/M102Q | | 分子名称: | 2-ethoxyphenol, 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 | 2009-06-13 | | 公開日 | 2009-11-03 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.8 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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3GV9
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