9l3s

Staphylococcus aureus lipase-Penfluridol complex (in space)

spinqualitylabelsall models 9l3s, resolution 2.57Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 9l3s is a 2 chain structure with sequence from Staphylococcus aureus. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: X-ray diffraction, Resolution 2.57Å Ligands: 11A, 6NA, A1L60, BUA, CA, CL, FMT, GOL, OCA, PPI, ZN Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function A0A0U1MWF9_STAAU Publication Abstract from PubMed It is now well-established that Staphylococcus aureus can produce a range of toxin proteins, resulting in a spectrum of pathological conditions when it infects individuals with pre-existing medical conditions or immunocompromised. Among these, MRSA is one of the most prominent antimicrobial-resistant organisms and a significant cause of mortality in many patients. It has been demonstrated that Staphylococcus aureus lipase (SAL) is a vital factor in the proliferation of this bacterium. A combination of in silico screening and X-ray crystallography was employed to analyze inhibitors of SAL, and the results were highly significant. In silico screening identified a number of compounds, and the enzyme activity assay demonstrated that the antipsychotic drug penfluridol exhibited potent inhibitory activity against SAL. We have conducted co-crystallization of penfluridol and SAL on the ground and in space. The resulting co-crystals were subjected to data measurement using the synchrotron radiation facility at SPring-8, and the complex structure was determined. The crystal structure of the penfluridol-SAL complex was determined at 2.2 A resolution, thereby providing the structural basis for developing new anti-infective agents that inhibit the growth of Staphylococcus aureus. These findings are anticipated to facilitate the development of compounds with potent inhibitory activity. Structural analysis shows the mode of inhibition for Staphylococcus aureus lipase by antipsychotic penfluridol.,Kitadokoro J, Hirokawa T, Kamo M, Furubayashi N, Okuno Y, Hikima T, Yamamoto M, Inaka K, Maenaka K, Kamitani S, Kitadokoro K Sci Rep. 2025 Apr 14;15(1):11876. doi: 10.1038/s41598-025-94981-4. PMID:40229318 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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