2025-08-16_00000088|ligand|7HQ4

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1696_78; X-ray diffraction 1.00Å
Protein #1 169 residues (100% resolved)

SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL

SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
Non polymer #2 A1BKI

InChI=1S/C13H16BrN5O2/c1-8(2-3-19-4-5-21-13(19)20)18-12-10-9(14)6-15-11(10)16-7-17-12/h6-8H,2-5H2,1H3,(H2,15,16,17,18)/t8-/m1/s1

C[C@H](CCN1CCOC1=O)Nc2c3c(c[nH]c3ncn2)Br
Non polymer #3 CL

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

[Cl-]
Non polymer #4 DMS

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

CS(=O)C
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Reference