2025-06-07_00000036
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ligand
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7HDB
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003717;
X-ray diffraction 0.98Å
Protein #1
169 residues (100% resolved)
Raw Sequence ...
SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
Canonical Sequence ...
SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
Non polymer #2
A1A70
InChI=1S/C11H14N4O2/c16-5-8-6-17-4-3-15(8)11-9-1-2-12-10(9)13-7-14-11/h1-2,7-8,16H,3-6H2,(H,12,13,14)/t8-/m1/s1
InChI=1S/C11H14N4O2/c16-5-8-6-17-4-3-15(8)11-9-1-2-12-10(9)13-7-14-11/h1-2,7-8,16H,3-6H2,(H,12,13,14)/t8-/m1/s1
SMILES: c1c[nH]c2c1c(ncn2)N3CCOC[C@H]3CO
c1c[nH]c2c1c(ncn2)N3CCOC[C@H]3CO
Non polymer #3
A1A71
InChI=1S/C11H14N4O2/c16-5-8-6-17-4-3-15(8)11-9-1-2-12-10(9)13-7-14-11/h1-2,7-8,16H,3-6H2,(H,12,13,14)/t8-/m0/s1
InChI=1S/C11H14N4O2/c16-5-8-6-17-4-3-15(8)11-9-1-2-12-10(9)13-7-14-11/h1-2,7-8,16H,3-6H2,(H,12,13,14)/t8-/m0/s1
SMILES: c1c[nH]c2c1c(ncn2)N3CCOC[C@@H]3CO
c1c[nH]c2c1c(ncn2)N3CCOC[C@@H]3CO
Non polymer #4
CL
InChI=1S/ClH/h1H/p-1
InChI=1S/ClH/h1H/p-1
SMILES: [Cl-]
[Cl-]
Non polymer #5
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
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