2025-01-11_00000249|ligand|9CFB

SARS-CoV-2 3CL Protease complexed with covalent inhibitor BC674; X-ray diffraction 1.45Å

Protein #1 306 residues (99% resolved)

Raw Sequence ...

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ

Canonical Sequence ...

Non polymer #2 A1AWB

InChI=1S/C26H32N4O4/c31-16-20(14-19-10-6-12-27-24(19)32)28-25(33)22(13-17-7-2-1-3-8-17)30-26(34)23-15-18-9-4-5-11-21(18)29-23/h4-6,9-12,15,17,20,22,29,31H,1-3,7-8,13-14,16H2,(H,27,32)(H,28,33)(H,30,34)/t20-,22-/m0/s1

InChI=1S/C26H32N4O4/c31-16-20(14-19-10-6-12-27-24(19)32)28-25(33)22(13-17-7-2-1-3-8-17)30-26(34)23-15-18-9-4-5-11-21(18)29-23/h4-6,9-12,15,17,20,22,29,31H,1-3,7-8,13-14,16H2,(H,27,32)(H,28,33)(H,30,34)/t20-,22-/m0/s1

SMILES: c1ccc2c(c1)cc([nH]2)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CC4=CC=CNC4=O)CO

c1ccc2c(c1)cc([nH]2)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CC4=CC=CNC4=O)CO

Non polymer #3 NA

InChI=1S/Na/q+1

SMILES: [Na+]

[Na+]

Biounit #1 homo-dimer

Reference