2026-10-31_00000209|ligand|15HQ

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004954; X-ray diffraction 0.97Å
Protein #1 169 residues (100% resolved)

SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL

SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
Non polymer #2 A1PQU

InChI=1S/C13H16N4O3S/c18-13(11-10-4-6-14-12(10)17-8-16-11)15-5-3-9-2-1-7-21(9,19)20/h4,6,8-9H,1-3,5,7H2,(H,15,18)(H,14,16,17)/t9-/m1/s1

c1c[nH]c2c1c(ncn2)C(=O)NCC[C@H]3CCCS3(=O)=O
Non polymer #3 CL

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

[Cl-]
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Reference