2026-10-31_00000023|ligand|15AL

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000558; X-ray diffraction 1.00Å
Protein #1 169 residues (100% resolved)

SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL

SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
Non polymer #2 A1DTQ

InChI=1S/C19H19F2N3O3/c1-2-27-17(25)10-16(14-4-3-11(20)9-15(14)21)24-19(26)13-6-8-23-18-12(13)5-7-22-18/h3-4,6,8-9,16H,2,5,7,10H2,1H3,(H,22,23)(H,24,26)/t16-/m1/s1

CCOC(=O)C[C@H](c1ccc(cc1F)F)NC(=O)c2ccnc3c2CCN3
Non polymer #3 CL

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

[Cl-]
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Reference