2025-08-16_00000070|ligand|7HPM

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1708_42; X-ray diffraction 0.98Å
Protein #1 169 residues (100% resolved)

SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL

SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
Non polymer #2 A1BJ5

InChI=1S/C14H22N4O/c1-5-10-6-15-12-11(10)13(18-8-17-12)16-7-14(4,19)9(2)3/h6,8-9,19H,5,7H2,1-4H3,(H2,15,16,17,18)/t14-/m1/s1

CCc1c[nH]c2c1c(ncn2)NC[C@](C)(C(C)C)O
Non polymer #3 DMS

InChI=1S/C2H6OS/c1-4(2)3/h1-2H3

CS(=O)C
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Reference