2025-09-13_00000006|ligand|7IJ2

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8727396638; X-ray diffraction 0.97Å

Protein #1 169 residues (100% resolved)

Raw Sequence ...

SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL

Canonical Sequence ...

SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL

Non polymer #2 A1CJX

InChI=1S/C17H16N4O3/c1-10(17(23)24)13(11-5-3-2-4-6-11)21-16(22)14-12-7-8-18-15(12)20-9-19-14/h2-10,13H,1H3,(H,21,22)(H,23,24)(H,18,19,20)/t10-,13+/m1/s1

SMILES: C[C@H]([C@@H](c1ccccc1)NC(=O)c2c3cc[nH]c3ncn2)C(=O)O

C[C@H]([C@@H](c1ccccc1)NC(=O)c2c3cc[nH]c3ncn2)C(=O)O

Non polymer #3 A1CJY

InChI=1S/C17H16N4O3/c1-10(17(23)24)13(11-5-3-2-4-6-11)21-16(22)14-12-7-8-18-15(12)20-9-19-14/h2-10,13H,1H3,(H,21,22)(H,23,24)(H,18,19,20)/t10-,13+/m0/s1

SMILES: C[C@@H]([C@H](c1ccccc1)NC(=O)c2c3cc[nH]c3ncn2)C(=O)O

C[C@@H]([C@H](c1ccccc1)NC(=O)c2c3cc[nH]c3ncn2)C(=O)O

Non polymer #4 DMS

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

SMILES: CS(=O)C

CS(=O)C

Biounit #1 monomer

Biounit #2 monomer

Reference