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000642342 1001_ $$0P:(DE-H253)PIP1099521$$aGore, Gargi$$b0
000642342 245__ $$aBinding mode of Isoxazolyl Penicillins to a Class-A β-lactamase at ambient conditions
000642342 260__ $$a[London]$$bMacmillan Publishers Limited, part of Springer Nature$$c2025
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000642342 520__ $$aThe predominant resistance mechanism observed in Gram-negative bacteria involves the production of β-lactamases, which catalyse the hydrolysis of β-lactam antibiotics, thereby rendering them ineffective. Although Isoxazolyl Penicillins have been available since the 1970s, there are currently no structures in complex with class-A β-lactamases available. Here we have analysed the structure of the clinically relevant β-lactamase CTX-M-14 from Klebsiella pneumoniae near physiological temperatures, via serial synchrotron crystallography. We demonstrate the acyl-enzyme intermediates of the catalytically impaired CTX-M-14 mutant E166A in complex with three Isoxazolyl-Penicillins: Oxacillin, Cloxacillin and Dicloxacillin. Structural comparisons of CTX-M-Penicillin complexes show that, while conserved active-site interactions are maintained, each Isoxazolyl-Penicillin adopts a distinct conformation. While the three derivatives differ only by one and two chlorine atoms, respectively, their conformational heterogeneity appears to be increased by chlorination of the phenyl ring. 
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000642342 7001_ $$aPrester, Andreas$$b1
000642342 7001_ $$0P:(DE-H253)PIP1083129$$avon Stetten, David$$b2
000642342 7001_ $$0P:(DE-H253)PIP1081587$$aBartels, Kim$$b3
000642342 7001_ $$0P:(DE-H253)PIP1019225$$aSchulz, Eike C.$$b4$$eCorresponding author
000642342 773__ $$0PERI:(DE-600)2929562-2$$a10.1038/s42004-025-01801-x$$gVol. 8, no. 1, p. 387$$n1$$p387$$tCommunications chemistry$$v8$$x2399-3669$$y2025
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