2025-04-12_00000108|ligand|9BBP

SARS-CoV-2 Mpro in complex with compound 12d inhibitor; X-ray diffraction 1.81Å

Protein #1 306 residues (98% resolved)

Raw Sequence ...

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ

Canonical Sequence ...

Non polymer #2 A1ALW

InChI=1S/C25H34FN5O3/c1-15(2)11-21(25(34)30-20(13-27)12-18-9-10-28-23(18)32)31-24(33)17-5-3-16(4-6-17)19-7-8-22(26)29-14-19/h3-8,14-15,18,20-21,23,28,32H,9-13,27H2,1-2H3,(H,30,34)(H,31,33)/t18-,20+,21-,23+/m0/s1

InChI=1S/C25H34FN5O3/c1-15(2)11-21(25(34)30-20(13-27)12-18-9-10-28-23(18)32)31-24(33)17-5-3-16(4-6-17)19-7-8-22(26)29-14-19/h3-8,14-15,18,20-21,23,28,32H,9-13,27H2,1-2H3,(H,30,34)(H,31,33)/t18-,20+,21-,23+/m0/s1

SMILES: CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCN[C@@H]1O)CN)NC(=O)c2ccc(cc2)c3ccc(nc3)F

CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCN[C@@H]1O)CN)NC(=O)c2ccc(cc2)c3ccc(nc3)F

Non polymer #3 GLY

InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)

SMILES: C(C(=O)O)N

C(C(=O)O)N

Non polymer #4 PHE

InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1

SMILES: c1ccc(cc1)C[C@@H](C(=O)O)N

c1ccc(cc1)C[C@@H](C(=O)O)N

Non polymer #5 THR

InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1

SMILES: C[C@H]([C@@H](C(=O)O)N)O

C[C@H]([C@@H](C(=O)O)N)O

Non polymer #6 VAL

InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1

SMILES: CC(C)[C@@H](C(=O)O)N

CC(C)[C@@H](C(=O)O)N

Biounit #1 monomer

Reference