2026-09-19_00000123|ligand|38LZ

Crystal structure of SARS-CoV-2 (Covid-19) Nsp3 macrodomain in complex with compound 12p; X-ray diffraction 1.53Å

Protein #1 170 residues (99% resolved)

Raw Sequence ...

GEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLE

Canonical Sequence ...

GEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLE

Non polymer #2 A1D4K

InChI=1S/C29H28FN9O7S/c1-28(2)45-24-21(44-29(14-31,25(24)46-28)22-8-7-20-26(32)36-15-37-39(20)22)12-34-23(40)13-35-27(41)16-9-18(11-33-10-16)38-47(42,43)19-5-3-17(30)4-6-19/h3-11,15,21,24-25,38H,12-13H2,1-2H3,(H,34,40)(H,35,41)(H2,32,36,37)/t21-,24-,25-,29+/m1/s1

InChI=1S/C29H28FN9O7S/c1-28(2)45-24-21(44-29(14-31,25(24)46-28)22-8-7-20-26(32)36-15-37-39(20)22)12-34-23(40)13-35-27(41)16-9-18(11-33-10-16)38-47(42,43)19-5-3-17(30)4-6-19/h3-11,15,21,24-25,38H,12-13H2,1-2H3,(H,34,40)(H,35,41)(H2,32,36,37)/t21-,24-,25-,29+/m1/s1

SMILES: CC1(O[C@@H]2[C@H](O[C@@]([C@@H]2O1)(C#N)c3ccc4n3ncnc4N)CNC(=O)CNC(=O)c5cc(cnc5)NS(=O)(=O)c6ccc(cc6)F)C

CC1(O[C@@H]2[C@H](O[C@@]([C@@H]2O1)(C#N)c3ccc4n3ncnc4N)CNC(=O)CNC(=O)c5cc(cnc5)NS(=O)(=O)c6ccc(cc6)F)C

Non polymer #3 A1D4L

InChI=1S/C22H46O12/c23-1-3-25-5-7-27-9-11-29-13-15-31-17-19-33-21-22-34-20-18-32-16-14-30-12-10-28-8-6-26-4-2-24/h23-24H,1-22H2

SMILES: C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O

C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O

Biounit #1 monomer

Biounit #2 monomer

Reference