2RAY
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2RBU
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2RBT
| n-methylbenzylamine in complex with Cytochrome C Peroxidase W191G | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, Cytochrome C Peroxidase, N-methyl-1-phenylmethanamine, ... | 著者 | Graves, A.P, Boyce, S.E, Shoichet, B.K. | 登録日 | 2007-09-19 | 公開日 | 2008-04-01 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.24 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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2R9W
| AmpC beta-lactamase with bound Phthalamide inhibitor | 分子名称: | 2-[(1R)-1-carboxy-2-naphthalen-1-ylethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid, Beta-lactamase, PHOSPHATE ION | 著者 | Babaoglu, K, Shoichet, B.K. | 登録日 | 2007-09-13 | 公開日 | 2008-04-15 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.8 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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2RB1
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2RC0
| Cytochrome C Peroxidase W191G in complex with 2-imino-4-methylpiperdine | 分子名称: | (4S)-4-methyl-1,4,5,6-tetrahydropyridin-2-amine, 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 (1.5 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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2RBX
| Cytochrome C Peroxidase W191G in complex with pyrimidine-2,4,6-triamine. | 分子名称: | Cytochrome C Peroxidase, PHOSPHATE ION, PROTOPORPHYRIN IX CONTAINING FE, ... | 著者 | Graves, A.P, Boyce, S.E, Shoichet, B.K. | 登録日 | 2007-09-19 | 公開日 | 2008-04-01 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.5 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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2RBW
| Cytochrome C Peroxidase W191G in complex with 1,2-dimethyl-1h-pyridin-5-amine | 分子名称: | 5-amino-1,2-dimethylpyridinium, 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 (1.5 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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2RBN
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2RBZ
| Cytochrome C Peroxidase W191G in complex 3-methoxypyridine | 分子名称: | 3-methoxypyridine, 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 (1.8 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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2RCX
| AmpC Beta-lactamase in complex with (1R)-1-(2-Thiophen-2-yl-acetylamino)-1-(3-(2-carboxyvinyl)-phenyl) methylboronic acid | 分子名称: | (1R)-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-1-(3-(2-CARBOXYVINYL)-PHENYL) METHYLBORONIC ACID, Beta-lactamase, PHOSPHATE ION | 著者 | Morandi, F, Morandi, S, Prati, F, Shoichet, B.K. | 登録日 | 2007-09-20 | 公開日 | 2007-11-27 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Structure-based optimization of cephalothin-analogue boronic acids as beta-lactamase inhibitors Bioorg.Med.Chem., 16, 2008
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4JM5
| Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 2-Amino-5-methylthiazole | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-AMINO-5-METHYLTHIAZOLE, Cytochrome c peroxidase, ... | 著者 | Boyce, S.E, Fischer, M, Fish, I, Shoichet, B.K. | 登録日 | 2013-03-13 | 公開日 | 2013-05-01 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.26 Å) | 主引用文献 | Blind prediction of charged ligand binding affinities in a model binding site. J.Mol.Biol., 425, 2013
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3CMZ
| TEM-1 Class-A beta-lactamase L201P mutant apo structure | 分子名称: | Beta-lactamase TEM, PHOSPHATE ION | 著者 | Marciano, D.C, Wang, X, Wang, J, Chen, Y, Thomas, V.L, Shoichet, B.K, Palzkill, T. | 登録日 | 2008-03-24 | 公開日 | 2008-11-25 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | 主引用文献 | Genetic and structural characterization of an L201P global suppressor substitution in TEM-1 beta-lactamase J.Mol.Biol., 384, 2008
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3FKW
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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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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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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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3GV9
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3GRJ
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3GSG
| AmpC beta-lactamase in complex with Fragment-based Inhibitor | 分子名称: | (2S)-2-[(3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl]propanoic acid, Beta-lactamase, DIMETHYL SULFOXIDE, ... | 著者 | Teotico, D.T, Shoichet, B.K. | 登録日 | 2009-03-26 | 公開日 | 2009-04-14 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.1 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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