2RBY
| 1-methyl-5-imidazolecarboxaldehyde in complex with Cytochrome C Peroxidase W191G | Descriptor: | 1-methyl-1H-imidazole-5-carbaldehyde, 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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2RB0
| 2,6-difluorobenzylbromide complex with T4 lysozyme L99A | Descriptor: | 2-(bromomethyl)-1,3-difluorobenzene, Lysozyme, PHOSPHATE ION | Authors: | Graves, A.P, Boyce, S.E, Shoichet, B.K. | Deposit date: | 2007-09-17 | Release date: | 2008-03-18 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Rescoring docking hit lists for model cavity sites: predictions and experimental testing. J.Mol.Biol., 377, 2008
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2RBQ
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2RBO
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2RC1
| Cytochrome C Peroxidase W191G in complex with 2,4,5-trimethyl-3-oxazoline | Descriptor: | (2R,4R,5R)-2,4,5-trimethyl-1,3-oxazolidine, Cytochrome C Peroxidase, 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 (2.49 Å) | Cite: | Rescoring docking hit lists for model cavity sites: predictions and experimental testing. J.Mol.Biol., 377, 2008
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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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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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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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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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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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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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4LV2
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4LV1
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4LV3
| AmpC beta-lactamase in complex with (3,5-di-tert-butylphenyl) boronic acid | Descriptor: | (3,5-di-tert-butylphenyl)boronic acid, Beta-lactamase, PHOSPHATE ION | Authors: | London, N, Eidam, O, Shoichet, B.K. | Deposit date: | 2013-07-25 | Release date: | 2014-07-30 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Covalent docking of large libraries for the discovery of chemical probes. Nat.Chem.Biol., 10, 2014
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4OKP
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1IEL
| Crystal Structure of AmpC beta-lactamase from E. coli in Complex with Ceftazidime | Descriptor: | ACYLATED CEFTAZIDIME, PHOSPHATE ION, beta-lactamase | Authors: | Powers, R.A, Caselli, E, Focia, P.J, Prati, F, Shoichet, B.K. | Deposit date: | 2001-04-10 | Release date: | 2001-08-15 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structures of ceftazidime and its transition-state analogue in complex with AmpC beta-lactamase: implications for resistance mutations and inhibitor design. Biochemistry, 40, 2001
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1IEM
| Crystal Structure of AmpC beta-lactamase from E. coli in Complex with a Boronic Acid Inhibitor (1, CefB4) | Descriptor: | PHOSPHATE ION, PINACOL[[2-AMINO-ALPHA-(1-CARBOXY-1-METHYLETHOXYIMINO)-4-THIAZOLEACETYL]AMINO]METHANEBORONATE, beta-lactamase | Authors: | Powers, R.A, Caselli, E, Focia, P.J, Prati, F, Shoichet, B.K. | Deposit date: | 2001-04-10 | Release date: | 2001-08-15 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structures of ceftazidime and its transition-state analogue in complex with AmpC beta-lactamase: implications for resistance mutations and inhibitor design. Biochemistry, 40, 2001
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1JVJ
| CRYSTAL STRUCTURE OF N132A MUTANT OF TEM-1 BETA-LACTAMASE IN COMPLEX WITH A N-FORMIMIDOYL-THIENAMYCINE | Descriptor: | (5R)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-[(2-{[(E)-iminomethyl]amino}ethyl)sulfanyl]-4,5-dihydro-1H-pyrrole-2-carbox ylic acid, BETA-LACTAMASE TEM, POTASSIUM ION | Authors: | Wang, X, Minasov, G, Shoichet, B.K. | Deposit date: | 2001-08-30 | Release date: | 2002-03-06 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Noncovalent interaction energies in covalent complexes: TEM-1 beta-lactamase and beta-lactams. Proteins, 47, 2002
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1JWZ
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