2025-06-07_00000058|ligand|7HDX

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003648; X-ray diffraction 1.08Å
Protein #1 169 residues (100% resolved)

SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL

SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
Non polymer #2 A1A86

InChI=1S/C13H20N4O/c1-13(2,3)6-9(7-18)17-12-10-4-5-14-11(10)15-8-16-12/h4-5,8-9,18H,6-7H2,1-3H3,(H2,14,15,16,17)/t9-/m0/s1

CC(C)(C)C[C@@H](CO)Nc1c2cc[nH]c2ncn1
Non polymer #3 CL

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

[Cl-]
Non polymer #4 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