8ec4

XFEL structure of Mycobacterium tuberculosis beta lactamase microcrystals mixed with sulbactam for 240ms

spinqualitylabelsall models 8ec4, resolution 2.35Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 8ec4 is a 4 chain structure with sequence from Mycobacterium tuberculosis. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: X-ray diffraction, Resolution 2.35Å Ligands: PO4, TSL Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function A0A655AHQ9_MYCTX Publication Abstract from PubMed For decades, researchers have been determined to elucidate essential enzymatic functions on the atomic lengths scale by tracing atomic positions in real time. Our work builds on new possibilities unleashed by mix-and-inject serial crystallography (MISC) (1-5) at X-ray free electron laser facilities. In this approach, enzymatic reactions are triggered by mixing substrate or ligand solutions with enzyme microcrystals (6) . Here, we report in atomic detail and with millisecond time-resolution how the Mycobacterium tuberculosis enzyme BlaC is inhibited by sulbactam (SUB). Our results reveal ligand binding heterogeneity, ligand gating (7-9) , cooperativity, induced fit (10,11) and conformational selection (11-13) all from the same set of MISC data, detailing how SUB approaches the catalytic clefts and binds to the enzyme non-covalently before reacting to a trans- enamine. This was made possible in part by the application of the singular value decomposition (14) to the MISC data using a newly developed program that remains functional even if unit cell parameters change during the reaction. Heterogeneity in the M. tuberculosis beta-Lactamase Inhibition by Sulbactam.,Schmidt M, Malla TN, Zielinski K, Aldama L, Bajt S, Feliz D, Hayes B, Hunter M, Kupitz C, Lisova S, Knoska J, Martin-Garcia J, Mariani V, Pandey S, Poudyal I, Sierra R, Tolstikova A, Yefanov O, Yoon CH, Ourmazd A, Fromme P, Schwander P, Barty A, Chapman H, Stojkovic E, Batyuk A, Boutet S, Phillips G, Pollack L Res Sq. 2023 Jan 10:rs.3.rs-2334665. doi: 10.21203/rs.3.rs-2334665/v1. Preprint. PMID:36712138 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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