5U5W
| CcP gateless cavity | Descriptor: | 3-methylquinolin-4-amine, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | Authors: | Fischer, M, Shoichet, B.K. | Deposit date: | 2016-12-07 | Release date: | 2017-02-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | Testing inhomogeneous solvation theory in structure-based ligand discovery. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5U5X
| CcP gateless cavity | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, Peroxidase, THIOPHENE-3-CARBOXIMIDAMIDE | Authors: | Fischer, M, Shoichet, B.K. | Deposit date: | 2016-12-07 | Release date: | 2017-02-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Testing inhomogeneous solvation theory in structure-based ligand discovery. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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1GA9
| CRYSTAL STRUCTURE OF AMPC BETA-LACTAMASE FROM E. COLI COMPLEXED WITH NON-BETA-LACTAMASE INHIBITOR (2, 3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-PHENYLBORONIC ACID) | Descriptor: | 3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-PHENYLBORONIC ACID, BETA-LACTAMASE, PHOSPHATE ION, ... | Authors: | Tondi, D, Powers, R.A, Caselli, E, Negri, M.C, Blazquez, J, Costi, M.P, Shoichet, B.K. | Deposit date: | 2000-11-29 | Release date: | 2001-07-25 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-based design and in-parallel synthesis of inhibitors of AmpC beta-lactamase. Chem.Biol., 8, 2001
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2R9X
| AmpC beta-lactamase with bound Phthalamide inhibitor | Descriptor: | 2-[(1R)-2-carboxy-1-(naphthalen-1-ylmethyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid, Beta-lactamase, DIMETHYL SULFOXIDE, ... | Authors: | Babaoglu, K, Shoichet, B.K. | Deposit date: | 2007-09-13 | Release date: | 2008-04-15 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Comprehensive mechanistic analysis of hits from high-throughput and docking screens against beta-lactamase. J.Med.Chem., 51, 2008
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2RAY
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2RBU
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2RBT
| n-methylbenzylamine in complex with Cytochrome C Peroxidase W191G | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Cytochrome C Peroxidase, N-methyl-1-phenylmethanamine, ... | Authors: | Graves, A.P, Boyce, S.E, Shoichet, B.K. | Deposit date: | 2007-09-19 | Release date: | 2008-04-01 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | 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 | Descriptor: | 2-[(1R)-1-carboxy-2-naphthalen-1-ylethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid, Beta-lactamase, PHOSPHATE ION | Authors: | Babaoglu, K, Shoichet, B.K. | Deposit date: | 2007-09-13 | Release date: | 2008-04-15 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | 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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2RBX
| Cytochrome C Peroxidase W191G in complex with pyrimidine-2,4,6-triamine. | Descriptor: | Cytochrome C Peroxidase, PHOSPHATE ION, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Graves, A.P, Boyce, S.E, Shoichet, B.K. | Deposit date: | 2007-09-19 | Release date: | 2008-04-01 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Rescoring docking hit lists for model cavity sites: predictions and experimental testing. J.Mol.Biol., 377, 2008
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2RC0
| Cytochrome C Peroxidase W191G in complex with 2-imino-4-methylpiperdine | Descriptor: | (4S)-4-methyl-1,4,5,6-tetrahydropyridin-2-amine, Cytochrome C Peroxidase, PHOSPHATE ION, ... | Authors: | Graves, A.P, Boyce, S.E, Shoichet, B.K. | Deposit date: | 2007-09-19 | Release date: | 2008-03-18 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | 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 | Descriptor: | 5-amino-1,2-dimethylpyridinium, Cytochrome C Peroxidase, PHOSPHATE ION, ... | Authors: | Graves, A.P, Boyce, S.E, Shoichet, B.K. | Deposit date: | 2007-09-19 | Release date: | 2008-03-18 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | 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 | Descriptor: | (1R)-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-1-(3-(2-CARBOXYVINYL)-PHENYL) METHYLBORONIC ACID, Beta-lactamase, PHOSPHATE ION | Authors: | Morandi, F, Morandi, S, Prati, F, Shoichet, B.K. | Deposit date: | 2007-09-20 | Release date: | 2007-11-27 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-based optimization of cephalothin-analogue boronic acids as beta-lactamase inhibitors Bioorg.Med.Chem., 16, 2008
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2RBN
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2RBZ
| Cytochrome C Peroxidase W191G in complex 3-methoxypyridine | Descriptor: | 3-methoxypyridine, Cytochrome C Peroxidase, PHOSPHATE ION, ... | Authors: | Graves, A.P, Boyce, S.E, Shoichet, B.K. | Deposit date: | 2007-09-19 | Release date: | 2008-03-18 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Rescoring docking hit lists for model cavity sites: predictions and experimental testing. J.Mol.Biol., 377, 2008
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4I7R
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4I7J
| T4 Lysozyme L99A/M102H with benzene bound | Descriptor: | 2-HYDROXYETHYL DISULFIDE, ACETATE ION, BENZENE, ... | Authors: | Merski, M, Shoichet, B.K. | Deposit date: | 2012-11-30 | Release date: | 2013-03-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | The impact of introducing a histidine into an apolar cavity site on docking and ligand recognition. J.Med.Chem., 56, 2013
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4I7T
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4I7O
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4I7N
| T4 Lysozyme L99A/M102H with 1-phenyl-2-propyn-1-ol bound | Descriptor: | (1R)-1-phenylprop-2-yn-1-ol, 2-HYDROXYETHYL DISULFIDE, ACETATE ION, ... | Authors: | Merski, M, Shoichet, B.K. | Deposit date: | 2012-11-30 | Release date: | 2013-03-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | The impact of introducing a histidine into an apolar cavity site on docking and ligand recognition. J.Med.Chem., 56, 2013
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4I7K
| T4 Lysozyme L99A/M102H with toluene bound | Descriptor: | 2-HYDROXYETHYL DISULFIDE, ACETATE ION, BETA-MERCAPTOETHANOL, ... | Authors: | Merski, M, Shoichet, B.K. | Deposit date: | 2012-11-30 | Release date: | 2013-03-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | The impact of introducing a histidine into an apolar cavity site on docking and ligand recognition. J.Med.Chem., 56, 2013
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4I7M
| T4 Lysozyme L99A/M102H with 2-allylphenol bound | Descriptor: | 2-ALLYLPHENOL, 2-HYDROXYETHYL DISULFIDE, ACETATE ION, ... | Authors: | Merski, M, Shoichet, B.K. | Deposit date: | 2012-11-30 | Release date: | 2013-03-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | The impact of introducing a histidine into an apolar cavity site on docking and ligand recognition. J.Med.Chem., 56, 2013
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4I7Q
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4I7P
| T4 Lysozyme L99A/M102H with 4-bromoimidazole bound | Descriptor: | 2-HYDROXYETHYL DISULFIDE, 4-bromo-1H-imidazole, ACETATE ION, ... | Authors: | Merski, M, Shoichet, B.K. | Deposit date: | 2012-11-30 | Release date: | 2013-03-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | The impact of introducing a histidine into an apolar cavity site on docking and ligand recognition. J.Med.Chem., 56, 2013
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4I7L
| T4 Lysozyme L99A/M102H with phenol bound | Descriptor: | 2-HYDROXYETHYL DISULFIDE, ACETATE ION, BETA-MERCAPTOETHANOL, ... | Authors: | Merski, M, Shoichet, B.K. | Deposit date: | 2012-11-30 | Release date: | 2013-04-03 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | The impact of introducing a histidine into an apolar cavity site on docking and ligand recognition. J.Med.Chem., 56, 2013
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