2025-06-07_00000037
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ligand
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7HDC
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003718;
X-ray diffraction 1.00Å
Protein #1
169 residues (100% resolved)
Raw Sequence ...
SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
Canonical Sequence ...
SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
Non polymer #2
A1A72
InChI=1S/C15H15ClN4O2/c16-10-3-1-9(2-4-10)13(22)12(7-21)20-15-11-5-6-17-14(11)18-8-19-15/h1-6,8,12-13,21-22H,7H2,(H2,17,18,19,20)/t12-,13-/m1/s1
InChI=1S/C15H15ClN4O2/c16-10-3-1-9(2-4-10)13(22)12(7-21)20-15-11-5-6-17-14(11)18-8-19-15/h1-6,8,12-13,21-22H,7H2,(H2,17,18,19,20)/t12-,13-/m1/s1
SMILES: c1cc(ccc1[C@H]([C@@H](CO)Nc2c3cc[nH]c3ncn2)O)Cl
c1cc(ccc1[C@H]([C@@H](CO)Nc2c3cc[nH]c3ncn2)O)Cl
Non polymer #3
A1A73
InChI=1S/C15H15ClN4O2/c16-10-3-1-9(2-4-10)13(22)12(7-21)20-15-11-5-6-17-14(11)18-8-19-15/h1-6,8,12-13,21-22H,7H2,(H2,17,18,19,20)/t12-,13+/m0/s1
InChI=1S/C15H15ClN4O2/c16-10-3-1-9(2-4-10)13(22)12(7-21)20-15-11-5-6-17-14(11)18-8-19-15/h1-6,8,12-13,21-22H,7H2,(H2,17,18,19,20)/t12-,13+/m0/s1
SMILES: c1cc(ccc1[C@H]([C@H](CO)Nc2c3cc[nH]c3ncn2)O)Cl
c1cc(ccc1[C@H]([C@H](CO)Nc2c3cc[nH]c3ncn2)O)Cl
Non polymer #4
CL
InChI=1S/ClH/h1H/p-1
InChI=1S/ClH/h1H/p-1
SMILES: [Cl-]
[Cl-]
Biounit #1
monomer
Download coordinates
Biounit #2
monomer
Download coordinates
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Model
Reference
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