2025-08-09_00000145|ligand|7IK3

Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the O'Brien group -- Crystal Structure of SARS-CoV-2 NSP3 Macrodomain in complex with POB0212 (Mac1-x10580); X-ray diffraction 1.30Å
Protein #1 170 residues (98% resolved)

GEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLE

GEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLE
Non polymer #2 A1CL9

InChI=1S/C15H15NO2/c17-15(18)13-5-1-4-12(13)10-6-7-14-11(9-10)3-2-8-16-14/h2-3,6-9,12-13H,1,4-5H2,(H,17,18)/t12-,13+/m0/s1

c1cc2cc(ccc2nc1)[C@@H]3CCC[C@H]3C(=O)O
Non polymer #3 MES

InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)

C1COCC[NH+]1CCS(=O)(=O)[O-]
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Reference