2026-10-31_00000090|ligand|15DA

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004095; X-ray diffraction 0.97Å
Protein #1 169 residues (100% resolved)

SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL

SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
Non polymer #2 A1PQR

InChI=1S/C17H20N4OS/c1-17(2,22)14-6-3-7-21(14)16-11-9-12(13-5-4-8-23-13)20-15(11)18-10-19-16/h4-5,8-10,14,22H,3,6-7H2,1-2H3,(H,18,19,20)/t14-/m1/s1

CC(C)([C@H]1CCCN1c2c3cc([nH]c3ncn2)c4cccs4)O
Non polymer #3 CL

InChI=1S/ClH/h1H/p-1

[Cl-]
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Reference