9L3C
Staphylococcus aureus lipase-Penfluridol complex (on the ground)
This is a non-PDB format compatible entry.
Summary for 9L3C
| Entry DOI | 10.2210/pdb9l3c/pdb |
| Related | 6KSI 6KSL 6KSM 8K7P 8K7Q 8YIB |
| Descriptor | Lipase 2, CHLORIDE ION, UNDECANOIC ACID, ... (14 entities in total) |
| Functional Keywords | fatty acid binding, hydrolase |
| Biological source | Staphylococcus aureus |
| Total number of polymer chains | 2 |
| Total formula weight | 95254.32 |
| Authors | Kitadokoro, J.,Hirokawa, T.,Kamitani, S.,Kitadokoro, K. (deposition date: 2024-12-18, release date: 2025-04-30, Last modification date: 2025-11-19) |
| Primary citation | Kitadokoro, J.,Hirokawa, T.,Kamo, M.,Furubayashi, N.,Okuno, Y.,Hikima, T.,Yamamoto, M.,Inaka, K.,Maenaka, K.,Kamitani, S.,Kitadokoro, K. Structural analysis shows the mode of inhibition for Staphylococcus aureus lipase by antipsychotic penfluridol. Sci Rep, 15:11876-11876, 2025 Cited by PubMed Abstract: 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 Å 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. PubMed: 40229318DOI: 10.1038/s41598-025-94981-4 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (2.23 Å) |
Structure validation
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