2026-01-24_00000367|ligand|9Z6C

Crystal structure of SARS-CoV-2 PLpro in complex with compound 14; X-ray diffraction 2.06Å
Protein #1 319 residues (99% resolved)

AEVRTIKVFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNSHEGKTFYVLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVNGLTSIKWADNNCYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCALILAYCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTLKGVEAVMYMGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPPAQYELKHGTFTCASEYTGNYQCGHYKHITSKETLYCIDGALLTKSSEYKGPITDVFYKENSYTTTIKPVT

AEVRTIKVFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNSHEGKTFYVLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVNGLTSIKWADNNCYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCALILAYCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTLKGVEAVMYMGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPPAQYELKHGTFTCASEYTGNYQCGHYKHITSKETLYCIDGALLTKSSEYKGPITDVFYKENSYTTTIKPVT
Non polymer #2 A1C1A

InChI=1S/C30H42N4O4/c1-20(2)24-11-10-22-7-5-8-25(26(22)17-24)21(3)34-15-12-23(13-16-34)27(18-31)30(37)33-19-28(35)32-14-6-9-29(36)38-4/h5,7-8,10-11,17,19-21,23,27H,6,9,12-16,18,31H2,1-4H3,(H,32,35)/b33-19+/t21-,27-/m1/s1

C[C@H](c1cccc2c1cc(cc2)C(C)C)N3CCC(CC3)[C@@H](CN)C(=O)/N=C/C(=O)NCCCC(=O)OC
Non polymer #3 CL

InChI=1S/ClH/h1H/p-1

[Cl-]
Non polymer #4 ZN

InChI=1S/Zn/q+2

[Zn+2]
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Reference