1PI4
 
 | | Structure of N289A mutant of AmpC in complex with SM3, a phenylglyclboronic acid bearing the cephalothin R1 side chain | | Descriptor: | (1R)-1-(2-THIENYLACETYLAMINO)-1-PHENYLMETHYLBORONIC ACID, Beta-lactamase, PHOSPHATE ION, ... | | Authors: | Roth, T.A, Minasov, G, Focia, P.J, Shoichet, B.K. | | Deposit date: | 2003-05-29 | | Release date: | 2004-02-24 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Thermodynamic cycle analysis and inhibitor design against beta-lactamase.
Biochemistry, 42, 2003
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1PZO
 | | TEM-1 Beta-Lactamase in Complex with a Novel, Core-Disrupting, Allosteric Inhibitor | | Descriptor: | Beta-lactamase TEM, N,N-BIS(4-CHLOROBENZYL)-1H-1,2,3,4-TETRAAZOL-5-AMINE | | Authors: | Horn, J.R, Shoichet, B.K. | | Deposit date: | 2003-07-14 | | Release date: | 2004-03-09 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Allosteric inhibition through core disruption.
J.Mol.Biol., 336, 2004
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1PZP
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1FCM
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1FCO
 | | CRYSTAL STRUCTURE OF THE E. COLI AMPC BETA-LACTAMASE COVALENTLY ACYLATED WITH THE INHIBITORY BETA-LACTAM, MOXALACTAM | | Descriptor: | (2R)-2-[(1R)-1-{[(2S)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-oxazine-4-carboxylic acid, BETA-LACTAMASE | | Authors: | Patera, A, Blaszczak, L.C, Shoichet, B.K. | | Deposit date: | 2000-07-19 | | Release date: | 2000-12-04 | | Last modified: | 2017-10-04 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal Structures of Substrate and Inhibitor Complexes with AmpC -Lactamase: Possible Implications for Substrate-Assisted Catalysis
J.Am.Chem.Soc., 122, 2000
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1FCN
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1FSW
 | | AMPC BETA-LACTAMASE FROM E. COLI COMPLEXED WITH INHIBITOR CEPHALOTHINBORONIC ACID | | Descriptor: | CEPHALOSPORINASE, N-2-THIOPHEN-2-YL-ACETAMIDE BORONIC ACID, PHOSPHATE ION | | Authors: | Caselli, E, Powers, R.A, Blaszczak, L.C, Wu, C.Y, Prati, F, Shoichet, B.K. | | Deposit date: | 2000-09-11 | | Release date: | 2001-03-14 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Energetic, structural, and antimicrobial analyses of beta-lactam side chain recognition by beta-lactamases.
Chem.Biol., 8, 2001
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1FSY
 | | AMPC BETA-LACTAMASE FROM E. COLI COMPLEXED WITH INHIBITOR CLOXACILLINBORONIC ACID | | Descriptor: | CEPHALOSPORINASE, N-[5-METHYL-3-O-TOLYL-ISOXAZOLE-4-CARBOXYLIC ACID AMIDE] BORONIC ACID, PHOSPHATE ION | | Authors: | Caselli, E, Powers, R.A, Blasczcak, L.C, Wu, C.Y, Prati, F, Shoichet, B.K. | | Deposit date: | 2000-09-11 | | Release date: | 2001-03-14 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Energetic, structural, and antimicrobial analyses of beta-lactam side chain recognition by beta-lactamases.
Chem.Biol., 8, 2001
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6CM4
 | | Structure of the D2 Dopamine Receptor Bound to the Atypical Antipsychotic Drug Risperidone | | Descriptor: | 3-[2-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one, D(2) dopamine receptor, endolysin chimera, ... | | Authors: | Wang, S, Che, T, Levit, A, Shoichet, B.K, Wacker, D, Roth, B.L. | | Deposit date: | 2018-03-02 | | Release date: | 2018-03-14 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.867 Å) | | Cite: | Structure of the D2 dopamine receptor bound to the atypical antipsychotic drug risperidone.
Nature, 555, 2018
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4E3J
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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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4E3O
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1XEP
 | | Catechol in complex with T4 lysozyme L99A/M102Q | | Descriptor: | BETA-MERCAPTOETHANOL, CATECHOL, Lysozyme, ... | | Authors: | Graves, A.P, Brenk, R, Shoichet, B.K. | | Deposit date: | 2004-09-10 | | Release date: | 2005-05-31 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Decoys for docking.
J.Med.Chem., 48, 2005
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1XGJ
 | | AmpC beta-lactamase in complex with 3-(4-carboxy-2-hydroxy-phenylsulfamoyl)-thiophene-2-carboxylic acid | | Descriptor: | 3-{[(4-CARBOXY-2-HYDROXYANILINE]SULFONYL}THIOPHENE-2-CARBOXYLIC ACID, Beta-lactamase | | Authors: | Tondi, D, Morandi, F, Bonnet, R, Costi, M.P, Shoichet, B.K. | | Deposit date: | 2004-09-17 | | Release date: | 2005-05-03 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Structure-based optimization of a non-beta-lactam lead results in inhibitors that do not up-regulate beta-lactamase expression in cell culture.
J.Am.Chem.Soc., 127, 2005
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4E3M
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4E3I
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4E3L
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4E3K
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4E3N
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1XGI
 | | AmpC beta-lactamase in complex with 3-(3-nitro-phenylsulfamoyl)-thiophene-2-carboxylic acid | | Descriptor: | 3-{[(3-NITROANILINE]SULFONYL}THIOPHENE-2-CARBOXYLIC ACID, Beta-lactamase | | Authors: | Tondi, D, Morandi, F, Bonnet, R, Costi, M.P, Shoichet, B.K. | | Deposit date: | 2004-09-17 | | Release date: | 2005-05-03 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Structure-based optimization of a non-beta-lactam lead results in inhibitors that do not up-regulate beta-lactamase expression in cell culture.
J.Am.Chem.Soc., 127, 2005
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4E97
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4EKS
 | | T4 Lysozyme L99A/M102H with Isoxazole Bound | | Descriptor: | 1,2-benzisoxazole, 2-HYDROXYETHYL DISULFIDE, 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 (1.64 Å) | | Cite: | Engineering a model protein cavity to catalyze the Kemp elimination.
Proc.Natl.Acad.Sci.USA, 109, 2012
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4EKP
 | | T4 Lysozyme L99A/M102H with Nitrobenzene Bound | | Descriptor: | 2-HYDROXYETHYL DISULFIDE, ACETATE ION, BETA-MERCAPTOETHANOL, ... | | 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 (1.64 Å) | | Cite: | Engineering a model protein cavity to catalyze the Kemp elimination.
Proc.Natl.Acad.Sci.USA, 109, 2012
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4EKQ
 | | T4 Lysozyme L99A/M102H with 4-Nitrophenol Bound | | Descriptor: | 2-HYDROXYETHYL DISULFIDE, ACETATE ION, BETA-MERCAPTOETHANOL, ... | | 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 (1.54 Å) | | Cite: | Engineering a model protein cavity to catalyze the Kemp elimination.
Proc.Natl.Acad.Sci.USA, 109, 2012
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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
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