2025-02-22_00000317
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ligand
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8Z4W
Crystal structures of SARS-CoV-2 papain-like protease in complex with covalent inhibitors;
X-ray diffraction 2.33Å
Protein #1
316 residues (99% resolved)
Raw Sequence ...
MEVRTIKVFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNSHEGKTFYVLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVNGLTSIKWADNNCYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCALILAYCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTLKGVEAVMYMGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPPAQYELKHGTFTCASEYTGNYQCGHYKHITSKETLYCIDGALLTKSSEYKGPITDVFYKENSYTTTIK
Canonical Sequence ...
MEVRTIKVFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNSHEGKTFYVLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVNGLTSIKWADNNCYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCALILAYCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTLKGVEAVMYMGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPPAQYELKHGTFTCASEYTGNYQCGHYKHITSKETLYCIDGALLTKSSEYKGPITDVFYKENSYTTTIK
Non polymer #2
A1D7X
InChI=1S/C21H26N8O/c1-14(30)29-10-7-15(8-11-29)12-24-20-26-19(22-2)27-21(28-20)25-18-5-3-4-16-13-23-9-6-17(16)18/h3-6,9,13,15H,7-8,10-12H2,1-2H3,(H3,22,24,25,26,27,28)
InChI=1S/C21H26N8O/c1-14(30)29-10-7-15(8-11-29)12-24-20-26-19(22-2)27-21(28-20)25-18-5-3-4-16-13-23-9-6-17(16)18/h3-6,9,13,15H,7-8,10-12H2,1-2H3,(H3,22,24,25,26,27,28)
SMILES: CC(=O)N1CCC(CC1)CNc2nc(nc(n2)Nc3cccc4c3ccnc4)NC
CC(=O)N1CCC(CC1)CNc2nc(nc(n2)Nc3cccc4c3ccnc4)NC
Non polymer #3
ZN
InChI=1S/Zn/q+2
InChI=1S/Zn/q+2
SMILES: [Zn+2]
[Zn+2]
Biounit #1
monomer
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Biounit #2
monomer
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Biounit #3
monomer
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Biounit #4
monomer
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