2026-02-21_00000064|ligand|9OR4

Crystal structure of SARS-CoV2 PLpro in complex with a covalent inhibitor; X-ray diffraction 2.43Å
Protein #1 315 residues (100% resolved)

VRTIKVFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNSHEGKTFYVLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVNGLTSIKWADNNCYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCALILAYCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTLKGVEAVMYMGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPPAQYELKHGTFTCASEYTGNYQCGHYKHITSKETLYCIDGALLTKSSEYKGPITDVFYKENSYTTTIKP

VRTIKVFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNSHEGKTFYVLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVNGLTSIKWADNNCYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCALILAYCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTLKGVEAVMYMGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPPAQYELKHGTFTCASEYTGNYQCGHYKHITSKETLYCIDGALLTKSSEYKGPITDVFYKENSYTTTIKP
Non polymer #2 A1CEE

InChI=1S/C28H37F3N4O3/c1-3-38-22-9-8-20-6-4-7-23(24(20)16-22)19(2)35-14-10-21(11-15-35)25(17-32)27(37)34-18-26(36)33-13-5-12-28(29,30)31/h4-9,12,16,19,21,25H,3,10-11,13-15,17-18,32H2,1-2H3,(H,33,36)(H,34,37)/b12-5-/t19-,25-/m1/s1

CCOc1ccc2cccc(c2c1)[C@@H](C)N3CCC(CC3)[C@@H](CN)C(=O)NCC(=O)NC/C=C\C(F)(F)F
Non polymer #3 ZN

InChI=1S/Zn/q+2

[Zn+2]
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Reference