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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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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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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4I7S
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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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1JWP
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4E3J
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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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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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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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4W55
 | | T4 Lysozyme L99A with n-Propylbenzene Bound | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Endolysin, propylbenzene | | Authors: | Merski, M, Shoichet, B.K, Eidam, O, Fischer, M. | | Deposit date: | 2014-08-16 | | Release date: | 2015-04-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.6401 Å) | | Cite: | Homologous ligands accommodated by discrete conformations of a buried cavity.
Proc.Natl.Acad.Sci.USA, 112, 2015
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4W58
 | | T4 Lysozyme L99A with n-Pentylbenzene Bound | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Endolysin, pentylbenzene | | Authors: | Merski, M, Shoichet, B.K, Eidam, O, Fischer, M. | | Deposit date: | 2014-08-16 | | Release date: | 2015-04-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Homologous ligands accommodated by discrete conformations of a buried cavity.
Proc.Natl.Acad.Sci.USA, 112, 2015
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4W52
 | | T4 Lysozyme L99A with Benzene Bound | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, BENZENE, Endolysin | | Authors: | Merski, M, Shoichet, B.K, Eidam, O, Fischer, M. | | Deposit date: | 2014-08-16 | | Release date: | 2015-04-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.5001 Å) | | Cite: | Homologous ligands accommodated by discrete conformations of a buried cavity.
Proc.Natl.Acad.Sci.USA, 112, 2015
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4W54
 | | T4 Lysozyme L99A with Ethylbenzene Bound | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Endolysin, PHENYLETHANE | | Authors: | Merski, M, Shoichet, B.K, Eidam, O, Fischer, M. | | Deposit date: | 2014-08-16 | | Release date: | 2015-04-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.7901 Å) | | Cite: | Homologous ligands accommodated by discrete conformations of a buried cavity.
Proc.Natl.Acad.Sci.USA, 112, 2015
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4W57
 | | T4 Lysozyme L99A with n-Butylbenzene Bound | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Endolysin, N-BUTYLBENZENE | | Authors: | Merski, M, Shoichet, B.K, Eidam, O, Fischer, M. | | Deposit date: | 2014-08-16 | | Release date: | 2015-04-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.6801 Å) | | Cite: | Homologous ligands accommodated by discrete conformations of a buried cavity.
Proc.Natl.Acad.Sci.USA, 112, 2015
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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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