2024-05-11_00000071|ligand|7H0Y

Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0013258-001; X-ray diffraction 1.51Å

Protein #1 170 residues (99% resolved)

Raw Sequence ...

GEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLE

Canonical Sequence ...

GEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLE

Non polymer #2 A1ANR

InChI=1S/C24H30N6O3S/c1-14(2)21(16-7-6-15-5-4-8-34(32,33)20(15)9-16)29-23-18-10-19(28-22(18)25-13-26-23)24(31)27-17-11-30(3)12-17/h6-7,9-10,13-14,17,21H,4-5,8,11-12H2,1-3H3,(H,27,31)(H2,25,26,28,29)/t21-/m0/s1

InChI=1S/C24H30N6O3S/c1-14(2)21(16-7-6-15-5-4-8-34(32,33)20(15)9-16)29-23-18-10-19(28-22(18)25-13-26-23)24(31)27-17-11-30(3)12-17/h6-7,9-10,13-14,17,21H,4-5,8,11-12H2,1-3H3,(H,27,31)(H2,25,26,28,29)/t21-/m0/s1

SMILES: CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)C(=O)NC5CN(C5)C

CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)C(=O)NC5CN(C5)C

Biounit #1 monomer

Biounit #2 monomer

Reference