2025-06-07_00000051|ligand|7HDQ

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003639; X-ray diffraction 0.98Å
Protein #1 169 residues (100% resolved)

SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL

SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
Non polymer #2 A1A8X

InChI=1S/C11H14N4O/c16-9-3-1-2-8(9)15-11-7-4-5-12-10(7)13-6-14-11/h4-6,8-9,16H,1-3H2,(H2,12,13,14,15)/t8-,9-/m0/s1

c1c[nH]c2c1c(ncn2)N[C@H]3CCC[C@@H]3O
Non polymer #3 CL

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

[Cl-]
Non polymer #4 DMS

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

CS(=O)C
Non polymer #5 TFA

InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)

C(=O)(C(F)(F)F)O
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Reference