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
|
|
2RB1
| |
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
2RBN
| |
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
|
|
4EKR
| T4 Lysozyme L99A/M102H with 2-Cyanophenol Bound | Descriptor: | 2-HYDROXYETHYL DISULFIDE, 2-hydroxybenzonitrile, ACETATE ION, ... | Authors: | Merski, M, Shoichet, B.K. | Deposit date: | 2012-04-09 | Release date: | 2012-09-05 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Engineering a model protein cavity to catalyze the Kemp elimination. Proc.Natl.Acad.Sci.USA, 109, 2012
|
|
4I7R
| |
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
|
|
4I7T
| |
4I7O
| |
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
|
|
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
|
|
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
|
|
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
|
|
4I7Q
| |
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
|
|
4I7S
| |
4KZ6
| Crystal structure of AmpC beta-lactamase in complex with fragment 13 ((2R,6R)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid) | Descriptor: | (2R,6R)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid, Beta-lactamase, PHOSPHATE ION | Authors: | Eidam, O, Barelier, S, Fish, I, Shoichet, B.K. | Deposit date: | 2013-05-29 | Release date: | 2014-05-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Increasing chemical space coverage by combining empirical and computational fragment screens. Acs Chem.Biol., 9, 2014
|
|
4KZA
| Crystal structure of AmpC beta-lactamase in complex with fragment 48 (3-(cyclopropylsulfamoyl)thiophene-2-carboxylic acid) | Descriptor: | 3-(cyclopropylsulfamoyl)thiophene-2-carboxylic acid, Beta-lactamase, PHOSPHATE ION | Authors: | Eidam, O, Barelier, S, Fish, I, Shoichet, B.K. | Deposit date: | 2013-05-29 | Release date: | 2014-05-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Increasing chemical space coverage by combining empirical and computational fragment screens. Acs Chem.Biol., 9, 2014
|
|
4KZ7
| Crystal structure of AmpC beta-lactamase in complex with fragment 16 ((1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid) | Descriptor: | (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid, Beta-lactamase, PHOSPHATE ION | Authors: | Eidam, O, Barelier, S, Fish, I, Shoichet, B.K. | Deposit date: | 2013-05-29 | Release date: | 2014-05-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Increasing chemical space coverage by combining empirical and computational fragment screens. Acs Chem.Biol., 9, 2014
|
|
4KZ9
| Crystal structure of AmpC beta-lactamase in complex with fragment 41 ((4R,4aS,8aS)-4-phenyldecahydroquinolin-4-ol) | Descriptor: | (4R,4aS,8aS)-4-phenyldecahydroquinolin-4-ol, Beta-lactamase, PHOSPHATE ION | Authors: | Eidam, O, Barelier, S, Fish, I, Shoichet, B.K. | Deposit date: | 2013-05-29 | Release date: | 2014-05-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Increasing chemical space coverage by combining empirical and computational fragment screens. Acs Chem.Biol., 9, 2014
|
|