8FQW

ADC-30 in complex with boronic acid transition state inhibitor MB076

Summary for 8FQW

• Entry DOI: 10.2210/pdb8fqw/pdb
• Descriptor: Beta-lactamase, 1-[(2R)-2-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}-2-boronoethyl]-1H-1,2,3-triazole-4-carboxylic acid, DIMETHYL SULFOXIDE, ... (5 entities in total)
• Functional Keywords: batsi, acinetobacter-derived cephalosporinase, hydrolase, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• Biological source: Acinetobacter baumannii
• Total number of polymer chains: 2
• Total formula weight: 82355.22

Authors

Powers, R.A.,Wallar, B.J.,June, C.M.,Ruiz, V.J. (deposition date: 2023-01-06, release date: 2023-07-05, Last modification date: 2023-10-25)

• Primary citation: Powers, R.A.,June, C.M.,Fernando, M.C.,Fish, E.R.,Maurer, O.L.,Baumann, R.M.,Beardsley, T.J.,Taracila, M.A.,Rudin, S.D.,Hujer, K.M.,Hujer, A.M.,Santi, N.,Villamil, V.,Introvigne, M.L.,Prati, F.,Caselli, E.,Bonomo, R.A.,Wallar, B.J.; Synthesis of a Novel Boronic Acid Transition State Inhibitor, MB076: A Heterocyclic Triazole Effectively Inhibits Acinetobacter -Derived Cephalosporinase Variants with an Expanded-Substrate Spectrum.; J.Med.Chem., 66:8510-8525, 2023; PubMed: 37358467; DOI: 10.1021/acs.jmedchem.3c00144

Experimental method

X-RAY DIFFRACTION (1.59 Å)