8j3b

Crystal structure of SARS-Cov-2 main protease S46F mutant in complex with PF00835231

spinqualitylabelsall models 8j3b, resolution 1.64Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 8j3b is a 2 chain structure with sequence from Severe acute respiratory syndrome coronavirus 2. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: X-ray diffraction, Resolution 1.64Å Ligands: V2M Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Publication Abstract from PubMed The main protease (M (pro)) of coronaviruses plays a key role in viral replication, thus serving as a hot target for drug design. PF-00835231 is a promising inhibitor of SARS-CoV-2 M (pro). Here, we report the inhibitory potency of PF-00835231 against SARS-CoV-2 M (pro) and seven M (pro) mutants (G15S, M49I, Y54C, K90R, P132H, S46F, and V186F) from SARS-CoV-2 variants. The results confirm that PF-00835231 has broad-spectrum inhibition against various coronaviral M (pro)s. In addition, the crystal structures of SARS-CoV-2 M (pro), SARS-CoV M (pro), MERS-CoV M (pro), and seven SARS-CoV-2 M (pro) mutants (G15S, M49I, Y54C, K90R, P132H, S46F, and V186F) in complex with PF-00835231 are solved. A detailed analysis of these structures reveals key determinants essential for inhibition and elucidates the binding modes of different coronaviral M (pro)s. Given the importance of the main protease for the treatment of coronaviral infection, structural insights into M (pro) inhibition by PF-00835231 can accelerate the design of novel antivirals with broad-spectrum efficacy against different human coronaviruses. Structural basis for the inhibition of coronaviral main proteases by PF-00835231.,Zhou X, Lu X, Lin C, Zou X, Li W, Zeng X, Wang J, Zeng P, Wang W, Zhang J, Jiang H, Li J Acta Biochim Biophys Sin (Shanghai). 2024 Jul 29;56(12):1813-1822. doi: , 10.3724/abbs.2024122. PMID:39076076 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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