2025-12-20_00000090|ligand|9IRA

IBV 3CL protease (3CLpro) in complex with compound 6; X-ray diffraction 1.66Å
Protein #1 307 residues (98% resolved)

SGFKKLVSPSSAVEKCIVSVSYRGNNLNGLWLGDTIYCPRHVLGKFSGDQWNDVLNLANNHEFEVTTQHGVTLNVVSRRLKGAVLILQTAVANAETPKYKFIKANCGDSFTIACAYGGTVVGLYPVTMRSNGTIRASFLAGACGSVGFNIEKGVVNFFYMHHLELPNALHTGTDLMGEFYGGYVDEEVAQRVPPDNLVTNNIVAWLYAAIISVKESSFSLPKWLESTTVSVDDYNKWAGDNGFTPFSTSTAITKLSAITGVDVCKLLRTIMVKNSQWGGDPILGQYNFEDELTPESVFNQIGGVRLQ

SGFKKLVSPSSAVEKCIVSVSYRGNNLNGLWLGDTIYCPRHVLGKFSGDQWNDVLNLANNHEFEVTTQHGVTLNVVSRRLKGAVLILQTAVANAETPKYKFIKANCGDSFTIACAYGGTVVGLYPVTMRSNGTIRASFLAGACGSVGFNIEKGVVNFFYMHHLELPNALHTGTDLMGEFYGGYVDEEVAQRVPPDNLVTNNIVAWLYAAIISVKESSFSLPKWLESTTVSVDDYNKWAGDNGFTPFSTSTAITKLSAITGVDVCKLLRTIMVKNSQWGGDPILGQYNFEDELTPESVFNQIGGVRLQ
Non polymer #2 A1D7M

InChI=1S/C20H37N5O5S/c1-12(2)9-15(24-19(28)16(20(3,4)5)25-31(6,29)30)18(27)23-14(11-21)10-13-7-8-22-17(13)26/h11-16,21,25H,7-10H2,1-6H3,(H,22,26)(H,23,27)(H,24,28)/b21-11+/t13-,14-,15-,16+/m0/s1

[H]/N=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)(C)C)NS(=O)(=O)C
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Reference