2024-03-16_00000002|ligand|8AZI

Structure of SARS-CoV-2 NSP3 macrodomain in complex with 2'-deoxy-ADPR; X-ray diffraction 1.90Å

Protein #1 179 residues (96% resolved)

Raw Sequence ...

GPMDGEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLEMKSEK

Canonical Sequence ...

GPMDGEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLEMKSEK

Non polymer #2 OHR

InChI=1S/C15H23N5O13P2/c16-13-10-14(18-4-17-13)20(5-19-10)9-1-6(21)7(31-9)2-29-34(25,26)33-35(27,28)30-3-8-11(22)12(23)15(24)32-8/h4-9,11-12,15,21-24H,1-3H2,(H,25,26)(H,27,28)(H2,16,17,18)/t6-,7+,8+,9+,11+,12+,15-/m0/s1

InChI=1S/C15H23N5O13P2/c16-13-10-14(18-4-17-13)20(5-19-10)9-1-6(21)7(31-9)2-29-34(25,26)33-35(27,28)30-3-8-11(22)12(23)15(24)32-8/h4-9,11-12,15,21-24H,1-3H2,(H,25,26)(H,27,28)(H2,16,17,18)/t6-,7+,8+,9+,11+,12+,15-/m0/s1

SMILES: c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@H](O4)O)O)O)O)N

c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@H](O4)O)O)O)O)N

Biounit #1 monomer

Biounit #2 monomer

Reference