2025-06-07_00000046|ligand|7HDL

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003731; X-ray diffraction 1.00Å
Protein #1 169 residues (100% resolved)

SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL

SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
Non polymer #2 A1A8J

InChI=1S/C19H20N4O/c24-19(10-13-4-1-2-5-14(13)11-19)16-6-3-9-23(16)18-15-7-8-20-17(15)21-12-22-18/h1-2,4-5,7-8,12,16,24H,3,6,9-11H2,(H,20,21,22)/t16-/m1/s1

c1ccc2c(c1)CC(C2)([C@H]3CCCN3c4c5cc[nH]c5ncn4)O
Non polymer #3 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