2026-01-24_00000004|ligand|13RL

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004054; X-ray diffraction 1.02Å
Protein #1 169 residues (100% resolved)

SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL

SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
Non polymer #2 A1CXU

InChI=1S/C16H19N7O/c1-9(2)13(7-24)22-16-10-4-12(21-15(10)18-8-19-16)11-6-20-23(3)14(11)5-17/h4,6,8-9,13,24H,7H2,1-3H3,(H2,18,19,21,22)/t13-/m0/s1

CC(C)[C@H](CO)Nc1c2cc([nH]c2ncn1)c3cnn(c3C#N)C
Non polymer #3 CL

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

[Cl-]
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Reference