2025-08-09_00000135
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ligand
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7IJT
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 POB0185 (Mac1-x10331);
X-ray diffraction 1.15Å
Protein #1
169 residues (99% resolved)
Raw Sequence ...
SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
Canonical Sequence ...
SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
Non polymer #2
A1CLX
InChI=1S/C13H11NO2S/c15-13(16)10-3-1-2-9(10)8-4-5-11-12(6-8)17-7-14-11/h4-7H,1-3H2,(H,15,16)
InChI=1S/C13H11NO2S/c15-13(16)10-3-1-2-9(10)8-4-5-11-12(6-8)17-7-14-11/h4-7H,1-3H2,(H,15,16)
SMILES: c1cc2c(cc1C3=C(CCC3)C(=O)O)scn2
c1cc2c(cc1C3=C(CCC3)C(=O)O)scn2
Non polymer #3
DMS
InChI=1S/C2H6OS/c1-4(2)3/h1-2H3
InChI=1S/C2H6OS/c1-4(2)3/h1-2H3
SMILES: CS(=O)C
CS(=O)C
Biounit #1
monomer
Download coordinates
Biounit #2
monomer
Download coordinates
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Model
Reference
100%