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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3IWI
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3IWO
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3IXG
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3IXH
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3IXB
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3IWQ
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3IXD
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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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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: | 2024-11-20 | | 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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2PU2
 | | AmpC beta-lactamase with bound Phthalamide inhibitor | | Descriptor: | 2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOISOINDOLINE-5-CARBOXYLIC ACID, Beta-lactamase, PHOSPHATE ION | | Authors: | Babaoglu, K, Shoichet, B.K. | | Deposit date: | 2007-05-08 | | Release date: | 2008-04-15 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.86 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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1I5Q
 | | CRYSTAL STRUCTURE OF THE E. COLI AMPC BETA-LACTAMASE MUTANT N152A 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: | Trehan, I, Beadle, B.M, Shoichet, B.K. | | Deposit date: | 2001-02-28 | | Release date: | 2001-06-20 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Inhibition of AmpC beta-lactamase through a destabilizing interaction in the active site.
Biochemistry, 40, 2001
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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: | 2024-10-30 | | 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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8GAG
 | | Cannabinoid receptor 1-Gi complex with novel ligand | | Descriptor: | Cannabinoid receptor 1, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | Authors: | Tummino, T.A, Iliopoulos-Tsoutsouvas, C, Braz, J.M, O'Brien, E.S, Krishna Kumar, K, Makriyannis, M, Basbaum, A.I, Shoichet, B.K. | | Deposit date: | 2023-02-22 | | Release date: | 2024-02-28 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Cannabinoid receptor 1-Gi complex with novel ligand
To Be Published
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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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6U09
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6U06
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7W6P
 | | Cryo-EM structure of the alpha2A adrenergic receptor GoA signaling complex bound to a G protein biased agonist | | Descriptor: | Alpha-2A adrenergic receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | Authors: | Xu, J, Fink, E.A, Shoichet, B.K, Du, Y. | | Deposit date: | 2021-12-02 | | Release date: | 2022-09-28 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (3.47 Å) | | Cite: | Structure-based discovery of nonopioid analgesics acting through the alpha 2A -adrenergic receptor.
Science, 377, 2022
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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: | 2024-10-09 | | 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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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: | 2024-11-20 | | 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: | 2024-11-06 | | 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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7TXT
 | | Structure of human serotonin transporter bound to small molecule '8090 in lipid nanodisc and NaCl | | Descriptor: | 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine, 15B8 Fab heavy chain, 15B8 Fab light chain, ... | | Authors: | Singh, I, Seth, A, Billesboelle, C.B, Braz, J, Rodriguiz, R.M, Roy, K, Bekele, B, Craik, V, Huang, X.P, Boytsov, D, Lak, P, O'Donnell, H, Sandtner, W, Roth, B.L, Basbaum, A.I, Wetsel, W.C, Manglik, A, Shoichet, B.K, Rudnick, G. | | Deposit date: | 2022-02-09 | | Release date: | 2023-03-15 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structure-based discovery of conformationally selective inhibitors of the serotonin transporter.
Cell, 186, 2023
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