2024-04-27_00000269|ligand|9AZX

Crystal structure of SARS-CoV-2 (Covid-19) Nsp3 macrodomain in complex with NDPr; X-ray diffraction 1.40Å

Protein #1 170 residues (100% resolved)

Raw Sequence ...

GEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLE

Canonical Sequence ...

GEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLE

Non polymer #2 A1AH3

InChI=1S/C17H23N5O14P2/c18-5-17(10-2-1-7-15(19)20-6-21-22(7)10)14(26)12(24)9(35-17)4-33-38(30,31)36-37(28,29)32-3-8-11(23)13(25)16(27)34-8/h1-2,6,8-9,11-14,16,23-27H,3-4H2,(H,28,29)(H,30,31)(H2,19,20,21)/t8-,9-,11-,12-,13-,14-,16-,17+/m1/s1

InChI=1S/C17H23N5O14P2/c18-5-17(10-2-1-7-15(19)20-6-21-22(7)10)14(26)12(24)9(35-17)4-33-38(30,31)36-37(28,29)32-3-8-11(23)13(25)16(27)34-8/h1-2,6,8-9,11-14,16,23-27H,3-4H2,(H,28,29)(H,30,31)(H2,19,20,21)/t8-,9-,11-,12-,13-,14-,16-,17+/m1/s1

SMILES: c1cc(n2c1c(ncn2)N)[C@]3([C@@H]([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)O)C#N

c1cc(n2c1c(ncn2)N)[C@]3([C@@H]([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)O)C#N

Biounit #1 monomer

Biounit #2 monomer

Biounit #3 monomer

Reference