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4MBH	Penam sulfone PSR-3-226 bound to E166A variant of SHV-1 beta-lactamase Descriptor: 3-(formylamino)-L-alanine, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Beta-lactamase SHV-1, ... Authors: Rodkey, E.A, van den Akker, F. Deposit date: 2013-08-19 Release date: 2014-07-30 Last modified: 2024-10-09 Method: X-RAY DIFFRACTION (1.22 Å) Cite: Penam sulfones and beta-lactamase inhibition: SA2-13 and the importance of the C2 side chain length and composition. Plos One, 9, 2014
4MBF	Crystal structure of Penam sulfone PSR-4-157 bound to SHV-1 beta-lactamase Descriptor: 6-({(2R,3S)-3-carboxy-2-methyl-3-[(3-oxopropyl)amino]-2-sulfinopropyl}oxy)-6-oxohexanoic acid, Beta-lactamase SHV-1, CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE Authors: Rodkey, E.A, van den Akker, F. Deposit date: 2013-08-19 Release date: 2014-07-30 Method: X-RAY DIFFRACTION (1.54 Å) Cite: Penam sulfones and beta-lactamase inhibition: SA2-13 and the importance of the C2 side chain length and composition. Plos One, 9, 2014
4M3K	Structure of a single domain camelid antibody fragment cAb-H7S in complex with the BlaP beta-lactamase from Bacillus licheniformis Descriptor: Beta-lactamase, CHLORIDE ION, Camelid heavy-chain antibody variable fragment cAb-H7S Authors: Pain, C, Kerff, F, Herman, R, Sauvage, E, Preumont, S, Charlier, P, Dumoulin, M. Deposit date: 2013-08-06 Release date: 2014-08-06 Method: X-RAY DIFFRACTION (1.48 Å) Cite: Probing the mechanism of aggregation of polyQ model proteins with camelid heavy-chain antibody fragments To be Published
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
4LV2	AmpC beta-lactamase in complex with [1-(6-chloropyrimidin-4-yl)-1H-pyrazol-4-yl] boronic acid Descriptor: Beta-lactamase, PHOSPHATE ION, [1-(6-chloropyrimidin-4-yl)-1H-pyrazol-4-yl]boronic acid 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 (1.65 Å) Cite: Covalent docking of large libraries for the discovery of chemical probes. Nat.Chem.Biol., 10, 2014
4LV1	AmpC beta-lactamase in complex with [1-(3-chlorophenyl)-1H-pyrazol-4-yl] boronic acid Descriptor: Beta-lactamase, PHOSPHATE ION, [1-(3-chlorophenyl)-1H-pyrazol-4-yl]boronic acid 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 (1.74 Å) Cite: Covalent docking of large libraries for the discovery of chemical probes. Nat.Chem.Biol., 10, 2014
4LV0	AmpC beta-lactamase in complex with m-aminophenyl boronic acid Descriptor: Beta-lactamase, M-AMINOPHENYLBORONIC ACID, 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 (1.652 Å) Cite: Covalent docking of large libraries for the discovery of chemical probes. Nat.Chem.Biol., 10, 2014
4LEN	CTX-M-9 in complex with the broad spectrum inhibitor 3-(2- carboxyvinyl)benzo(b)thiophene-2-boronic acid Descriptor: (2E)-3-[2-(dihydroxyboranyl)-1-benzothiophen-3-yl]prop-2-enoic acid, Beta-lactamase Authors: Tondi, D. Deposit date: 2013-06-26 Release date: 2014-06-18 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Targeting Class A and C Serine beta-Lactamases with a Broad-Spectrum Boronic Acid Derivative. J.Med.Chem., 57, 2014
4LCM	Simvastatin Synthase (LOVD), from Aspergillus Terreus, LovD9 mutant (simh9014) Descriptor: Transesterase Authors: Gao, X, Sawaya, M.R, Yeates, T.O, Tang, Y. Deposit date: 2013-06-21 Release date: 2014-04-02 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (3.19 Å) Cite: The role of distant mutations and allosteric regulation on LovD active site dynamics. Nat.Chem.Biol., 10, 2014
4LCL	Simvastatin Synthase (LOVD), from Aspergillus Terreus, LovD6 mutant (simh6208) Descriptor: ISOPROPYL ALCOHOL, Transesterase Authors: Gao, X, Sawaya, M.R, Yeates, T.O, Tang, Y. Deposit date: 2013-06-21 Release date: 2014-04-02 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.8 Å) Cite: The role of distant mutations and allosteric regulation on LovD active site dynamics. Nat.Chem.Biol., 10, 2014
4KZB	Crystal structure of AmpC beta-lactamase in complex with fragment 50 (N-(methylsulfonyl)-N-phenyl-alanine) Descriptor: Beta-lactamase, N-(methylsulfonyl)-N-phenyl-D-alanine, N-(methylsulfonyl)-N-phenyl-L-alanine 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 (1.37 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
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
4KZ8	Crystal structure of AmpC beta-lactamase in complex with fragment 20 (1,3-diethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione) Descriptor: 1,3-diethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione, 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 (2.282 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
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
4KZ5	Crystal structure of AmpC beta-lactamase in complex with fragment 5 (N-{[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}glycine) Descriptor: Beta-lactamase, N-{[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}glycine, 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 (1.35 Å) Cite: Increasing chemical space coverage by combining empirical and computational fragment screens. Acs Chem.Biol., 9, 2014
4KZ4	Crystal structure of AmpC beta-lactamase in complex with fragment 60 (2-[(propylsulfonyl)amino]benzoic acid) Descriptor: 2-[(propylsulfonyl)amino]benzoic 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 (1.42 Å) Cite: Increasing chemical space coverage by combining empirical and computational fragment screens. Acs Chem.Biol., 9, 2014
4KZ3	Crystal structure of AmpC beta-lactamase in complex with fragment 44 (5-chloro-3-sulfamoylthiophene-2-carboxylic acid) Descriptor: 5-chloro-3-sulfamoylthiophene-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 (1.67 Å) Cite: Increasing chemical space coverage by combining empirical and computational fragment screens. Acs Chem.Biol., 9, 2014
4KG6	Crystal Structure of AmpC beta-lactamase N152G Mutant from E. coli Descriptor: Beta-lactamase, PHOSPHATE ION Authors: Docter, B.E, Baggett, V.L, Powers, R.A, Wallar, B.J. Deposit date: 2013-04-28 Release date: 2014-10-29 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.75 Å) Cite: Complexed structures of AmpC beta-lactamase To be Published
4KG5	Crystal Structure of AmpC beta-lactamase N152G Mutant in Complex with Cefotaxime Descriptor: Beta-lactamase, CEFOTAXIME, C3' cleaved, ... Authors: Docter, B.E, Baggett, V.L, Powers, R.A, Wallar, B.J. Deposit date: 2013-04-28 Release date: 2014-10-29 Last modified: 2018-09-19 Method: X-RAY DIFFRACTION (2.11 Å) Cite: Complexed structures of AmpC beta-lactamase To be Published
4KG2	Crystal Structure of AmpC beta-lactamase from E. coli in Complex with Cefotaxime Descriptor: Beta-lactamase, CEFOTAXIME, C3' cleaved, ... Authors: Docter, B.E, Baggett, V.L, Powers, R.A, Wallar, B.J. Deposit date: 2013-04-28 Release date: 2014-10-29 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (1.89 Å) Cite: Complexed structures of AmpC beta-lactamase To be Published
4KEN	Crystal Structure of AmpC beta-lactamase N152G Mutant in Complex with Cefoxitin Descriptor: (2R)-2-{(1S)-1-methoxy-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, Beta-lactamase, PHOSPHATE ION Authors: Docter, B.E, Baggett, V.L, Powers, R.A, Wallar, B.J. Deposit date: 2013-04-25 Release date: 2014-10-29 Method: X-RAY DIFFRACTION (1.89 Å) Cite: Complexed structures of AmpC beta-lactamase To be Published
4JXW	X-ray crystal structure of AmpC beta-lactamase from E. coli in complex with a non-covalent inhibitor 3-{[3-(4-CARBOXYPHENYL)PROPYL]SULFAMOYL}THIOPHENE-2-CARBOXYLIC ACID (compound 6) Descriptor: 3-{[3-(4-carboxyphenyl)propyl]sulfamoyl}thiophene-2-carboxylic acid, Beta-lactamase, PHOSPHATE ION Authors: Powers, R.A, Hendershot, J.M. Deposit date: 2013-03-28 Release date: 2014-05-07 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (2.3 Å) Cite: Structure-based efforts to optimize a non-beta-lactam inhibitor of AmpC beta-lactamase. Bioorg.Med.Chem., 22, 2014
4JXV	X-ray crystal structure of AmpC beta-lactamase from E. coli in complex with a non-covalent inhibitor 3-{[2-(4-CARBOXYPHENYL)ETHYL]SULFAMOYL}THIOPHENE-2-CARBOXYLIC ACID (compound 5) Descriptor: 3-{[2-(4-carboxyphenyl)ethyl]sulfamoyl}thiophene-2-carboxylic acid, Beta-lactamase, PHOSPHATE ION Authors: Powers, R.A, Hendershot, J.M. Deposit date: 2013-03-28 Release date: 2014-04-30 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.76 Å) Cite: Structure-based efforts to optimize a non-beta-lactam inhibitor of AmpC beta-lactamase. Bioorg.Med.Chem., 22, 2014

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