2024-08-24_00000078|ligand|8TY5

MI-14 bound to Mpro of SARS-CoV-2; X-ray diffraction 1.85Å

Protein #1 306 residues (100% resolved)

Raw Sequence ...

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ

Canonical Sequence ...

Non polymer #2 SQ3

InChI=1S/C23H29Cl2N3O5/c1-23(2)15-9-28(18(30)11-33-17-4-3-13(24)8-16(17)25)20(19(15)23)22(32)27-14(10-29)7-12-5-6-26-21(12)31/h3-4,8,12,14-15,19-20,29H,5-7,9-11H2,1-2H3,(H,26,31)(H,27,32)/t12-,14-,15-,19-,20-/m0/s1

InChI=1S/C23H29Cl2N3O5/c1-23(2)15-9-28(18(30)11-33-17-4-3-13(24)8-16(17)25)20(19(15)23)22(32)27-14(10-29)7-12-5-6-26-21(12)31/h3-4,8,12,14-15,19-20,29H,5-7,9-11H2,1-2H3,(H,26,31)(H,27,32)/t12-,14-,15-,19-,20-/m0/s1

SMILES: CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)COc3ccc(cc3Cl)Cl)C(=O)N[C@@H](C[C@@H]4CCNC4=O)CO)C

CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)COc3ccc(cc3Cl)Cl)C(=O)N[C@@H](C[C@@H]4CCNC4=O)CO)C

Biounit #1 homo-dimer

Reference