2025-08-09_00000129|ligand|7IJN

Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the O'Brien group -- Crystal Structure of SARS-CoV-2 NSP3 Macrodomain in complex with POB175 (Mac1-x10181); X-ray diffraction 1.22Å
Protein #1 169 residues (100% resolved)

SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL

SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
Non polymer #2 A1CLR

InChI=1S/C13H14N2O2/c16-13(17)10-5-1-3-8(10)9-4-2-6-12-11(9)7-14-15-12/h2,4,6-8,10H,1,3,5H2,(H,14,15)(H,16,17)/t8-,10-/m1/s1

c1cc(c2cn[nH]c2c1)[C@H]3CCC[C@H]3C(=O)O
Non polymer #3 DMS

InChI=1S/C2H6OS/c1-4(2)3/h1-2H3

CS(=O)C
Download coordinates
Download coordinates
Reference