2026-10-31_00000039
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ligand
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15BB
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000679;
X-ray diffraction 1.02Å
Protein #1
169 residues (100% resolved)
Raw Sequence ...
SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
Canonical Sequence ...
SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
Non polymer #2
A1DXT
InChI=1S/C17H13ClF3N5O/c18-16-23-14-13(10(8-22-14)17(19,20)21)15(24-16)25-26-11(6-7-12(26)27)9-4-2-1-3-5-9/h1-5,8,11H,6-7H2,(H2,22,23,24,25)/t11-/m0/s1
InChI=1S/C17H13ClF3N5O/c18-16-23-14-13(10(8-22-14)17(19,20)21)15(24-16)25-26-11(6-7-12(26)27)9-4-2-1-3-5-9/h1-5,8,11H,6-7H2,(H2,22,23,24,25)/t11-/m0/s1
SMILES: c1ccc(cc1)[C@@H]2CCC(=O)N2Nc3c4c(c[nH]c4nc(n3)Cl)C(F)(F)F
c1ccc(cc1)[C@@H]2CCC(=O)N2Nc3c4c(c[nH]c4nc(n3)Cl)C(F)(F)F
Biounit #1
monomer
Download coordinates
Biounit #2
monomer
Download coordinates
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Model
Reference
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