2025-06-07_00000054|ligand|7HDT

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003642; X-ray diffraction 1.02Å
Protein #1 169 residues (100% resolved)

SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL

SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
Non polymer #2 A1A82

InChI=1S/C16H18N4O2/c21-9-12(8-14(22)11-4-2-1-3-5-11)20-16-13-6-7-17-15(13)18-10-19-16/h1-7,10,12,14,21-22H,8-9H2,(H2,17,18,19,20)/t12-,14-/m0/s1

c1ccc(cc1)[C@H](C[C@@H](CO)Nc2c3cc[nH]c3ncn2)O
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