3IWI
 
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3IWO
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3IXG
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3IXH
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3IWQ
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3IXB
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3IXD
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4OLG
 | | Crystal structure of AmpC beta-lactamase in complex with covalently bound N-formyl 7-aminocephalosporanic acid | | Descriptor: | (2R,5Z)-5-[(acetyloxy)methylidene]-2-[(1R)-1-(formylamino)-2-oxoethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, Beta-lactamase, PHOSPHATE ION | | Authors: | Shoichet, B.K, Barelier, S. | | Deposit date: | 2014-01-23 | | Release date: | 2014-05-28 | | Last modified: | 2014-06-18 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Substrate deconstruction and the nonadditivity of enzyme recognition.
J.Am.Chem.Soc., 136, 2014
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4OLD
 | | Crystal structure of AmpC beta-lactamase in complex with the product form of (6R,7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | | Descriptor: | (2R)-2-[(R)-amino(carboxy)methyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, Beta-lactamase, PHOSPHATE ION | | Authors: | Shoichet, B.K, Barelier, S. | | Deposit date: | 2014-01-23 | | Release date: | 2014-05-28 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Substrate deconstruction and the nonadditivity of enzyme recognition.
J.Am.Chem.Soc., 136, 2014
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4E3J
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6U09
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7W7E
 | | Cryo-EM structure of the alpha2A adrenergic receptor GoA signaling complex bound to a biased agonist | | Descriptor: | 5-(3-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,3,6-tetrahydropyridine, Alpha-2A adrenergic receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Xu, J, Fink, E.A, Shoichet, B.K, Du, Y. | | Deposit date: | 2021-12-04 | | Release date: | 2022-09-28 | | Last modified: | 2022-10-12 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Structure-based discovery of nonopioid analgesics acting through the alpha 2A -adrenergic receptor.
Science, 377, 2022
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5ZHP
 | | M3 muscarinic acetylcholine receptor in complex with a selective antagonist | | Descriptor: | (1R,2R,4S,5S,7s)-7-({[4-fluoro-2-(thiophen-2-yl)phenyl]carbamoyl}oxy)-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-9-ium, CITRIC ACID, HEXAETHYLENE GLYCOL, ... | | Authors: | Liu, H, Hofmann, J, Fish, I, Schaake, B, Eitel, K, Bartuschat, A, Kaindl, J, Rampp, H, Banerjee, A, Hubner, H, Clark, M.J, Vincent, S.G, Fisher, J, Heinrich, M, Hirata, K, Liu, X, Sunahara, R.K, Shoichet, B.K, Kobilka, B.K, Gmeiner, P. | | Deposit date: | 2018-03-13 | | Release date: | 2018-11-28 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structure-guided development of selective M3 muscarinic acetylcholine receptor antagonists
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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5JWU
 | | T4 Lysozyme L99A/M102Q with 1,2-Dihydro-1,2-azaborine Bound | | Descriptor: | 1,2-dihydro-1,2-azaborinine, CHLORIDE ION, Endolysin | | Authors: | Lee, H, Fischer, M, Shoichet, B.K, Liu, S.-Y. | | Deposit date: | 2016-05-12 | | Release date: | 2016-09-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Hydrogen Bonding of 1,2-Azaborines in the Binding Cavity of T4 Lysozyme Mutants: Structures and Thermodynamics.
J.Am.Chem.Soc., 138, 2016
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5JWS
 | | T4 Lysozyme L99A with 1-Hydro-2-ethyl-1,2-azaborine Bound | | Descriptor: | 2-ethyl-1,2-dihydro-1,2-azaborinine, CHLORIDE ION, Endolysin | | Authors: | Lee, H, Fischer, M, Shoichet, B.K, Liu, S.-Y. | | Deposit date: | 2016-05-12 | | Release date: | 2016-09-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Hydrogen Bonding of 1,2-Azaborines in the Binding Cavity of T4 Lysozyme Mutants: Structures and Thermodynamics.
J.Am.Chem.Soc., 138, 2016
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5JWW
 | | T4 Lysozyme L99A/M102Q with 1-Hydro-2-ethyl-1,2-azaborine Bound | | Descriptor: | 2-ethyl-1,2-dihydro-1,2-azaborinine, CHLORIDE ION, Endolysin | | Authors: | Lee, H, Fischer, M, Shoichet, B.K, Liu, S.-Y. | | Deposit date: | 2016-05-12 | | Release date: | 2016-09-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Hydrogen Bonding of 1,2-Azaborines in the Binding Cavity of T4 Lysozyme Mutants: Structures and Thermodynamics.
J.Am.Chem.Soc., 138, 2016
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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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3KKU
 | | Cruzain in complex with a non-covalent ligand | | Descriptor: | 1,2-ETHANEDIOL, Cruzipain, N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-bromophenoxy)acetamide, ... | | Authors: | Ferreira, R.S, Eidam, O, Shoichet, B.K. | | Deposit date: | 2009-11-06 | | Release date: | 2010-07-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Complementarity between a docking and a high-throughput screen in discovering new cruzain inhibitors.
J.Med.Chem., 53, 2010
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5JWV
 | | T4 Lysozyme L99A/M102Q with Ethylbenzene Bound | | Descriptor: | Endolysin, PHENYLETHANE | | Authors: | Lee, H, Fischer, M, Shoichet, B.K, Liu, S.-Y. | | Deposit date: | 2016-05-12 | | Release date: | 2016-09-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Hydrogen Bonding of 1,2-Azaborines in the Binding Cavity of T4 Lysozyme Mutants: Structures and Thermodynamics.
J.Am.Chem.Soc., 138, 2016
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5JWT
 | | T4 Lysozyme L99A/M102Q with Benzene Bound | | Descriptor: | BENZENE, Endolysin | | Authors: | Lee, H, Fischer, M, Shoichet, B.K, Liu, S.-Y. | | Deposit date: | 2016-05-12 | | Release date: | 2016-09-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Hydrogen Bonding of 1,2-Azaborines in the Binding Cavity of T4 Lysozyme Mutants: Structures and Thermodynamics.
J.Am.Chem.Soc., 138, 2016
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3O87
 | | Crystal structure of AmpC beta-lactamase in complex with a sulfonamide boronic acid inhibitor | | Descriptor: | 4-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic acid, Beta-lactamase, PHOSPHATE ION | | Authors: | Eidam, O, Romagnoli, C, Karpiak, J, Shoichet, B.K. | | Deposit date: | 2010-08-02 | | Release date: | 2010-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Design, Synthesis, Crystal Structures, and Antimicrobial Activity of Sulfonamide Boronic Acids as beta-Lactamase Inhibitors
J.Med.Chem., 53, 2010
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3O86
 | | Crystal structure of AmpC beta-lactamase in complex with a sulfonamide boronic acid inhibitor | | Descriptor: | Beta-lactamase, PHOSPHATE ION, {[(benzylsulfonyl)amino]methyl}boronic acid | | Authors: | Eidam, O, Romagnoli, C, Karpiak, J, Shoichet, B.K. | | Deposit date: | 2010-08-02 | | Release date: | 2010-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Design, Synthesis, Crystal Structures, and Antimicrobial Activity of Sulfonamide Boronic Acids as beta-Lactamase Inhibitors
J.Med.Chem., 53, 2010
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3O88
 | | Crystal structure of AmpC beta-lactamase in complex with a sulfonamide boronic acid inhibitor | | Descriptor: | 3-[(2R)-2-[(benzylsulfonyl)amino]-2-(dihydroxyboranyl)ethyl]benzoic acid, Beta-lactamase, PHOSPHATE ION | | Authors: | Eidam, O, Romagnoli, C, Karpiak, J, Shoichet, B.K. | | Deposit date: | 2010-08-02 | | Release date: | 2010-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Design, Synthesis, Crystal Structures, and Antimicrobial Activity of Sulfonamide Boronic Acids as beta-Lactamase Inhibitors
J.Med.Chem., 53, 2010
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3BLS
 | | AMPC BETA-LACTAMASE FROM ESCHERICHIA COLI | | Descriptor: | AMPC BETA-LACTAMASE, M-AMINOPHENYLBORONIC ACID | | Authors: | Usher, K.C, Shoichet, B.K, Remington, S.J. | | Deposit date: | 1998-06-04 | | Release date: | 1998-08-12 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Three-dimensional structure of AmpC beta-lactamase from Escherichia coli bound to a transition-state analogue: possible implications for the oxyanion hypothesis and for inhibitor design.
Biochemistry, 37, 1998
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