2025-03-22_00000170|ligand|9D2K

SARS-CoV-2 Papain-like Protease (PLpro) complex with covalent inhibitor Jun13567; X-ray diffraction 2.70Å

Protein #1 318 residues (98% resolved)

Raw Sequence ...

SNAEVRTIKVFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNSHEGKTFYVLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVNGLTSIKWADNNCYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCALILAYCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTLKGVEAVMYMGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPPAQYELKHGTFTCASEYTGNYQCGHYKHITSKETLYCIDGALLTKSSEYKGPITDVFYKENSYTTTIK

Canonical Sequence ...

Non polymer #2 A1A6J

InChI=1S/C36H44N8O4/c1-6-44-16-15-31(41-44)28-18-26(17-27(19-28)29-20-37-42(5)21-29)24(2)38-35(48)30-10-8-7-9-25(30)11-12-32(45)39-40-33(46)13-14-34(47)43-22-36(3,4)23-43/h7-10,15-21,24H,6,11-14,22-23H2,1-5H3,(H,38,48)(H,39,45)(H,40,46)/t24-/m1/s1

InChI=1S/C36H44N8O4/c1-6-44-16-15-31(41-44)28-18-26(17-27(19-28)29-20-37-42(5)21-29)24(2)38-35(48)30-10-8-7-9-25(30)11-12-32(45)39-40-33(46)13-14-34(47)43-22-36(3,4)23-43/h7-10,15-21,24H,6,11-14,22-23H2,1-5H3,(H,38,48)(H,39,45)(H,40,46)/t24-/m1/s1

SMILES: CCn1ccc(n1)c2cc(cc(c2)[C@@H](C)NC(=O)c3ccccc3CCC(=O)NNC(=O)CCC(=O)N4CC(C4)(C)C)c5cnn(c5)C

CCn1ccc(n1)c2cc(cc(c2)[C@@H](C)NC(=O)c3ccccc3CCC(=O)NNC(=O)CCC(=O)N4CC(C4)(C)C)c5cnn(c5)C

Non polymer #3 CL

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

SMILES: [Cl-]

[Cl-]

Non polymer #4 DTT

InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m0/s1

SMILES: C([C@@H]([C@H](CS)O)O)S

C([C@@H]([C@H](CS)O)O)S

Non polymer #5 ZN

InChI=1S/Zn/q+2

SMILES: [Zn+2]

[Zn+2]

Biounit #1 monomer

Biounit #2 monomer

Reference