2025-06-07_00000110
|
ligand
|
7HFD
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004127;
X-ray diffraction 1.04Å
Protein #1
169 residues (100% resolved)
Raw Sequence ...
SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
Canonical Sequence ...
SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
Non polymer #2
A1BA8
InChI=1S/C17H24N4O/c1-17(2,22)14-12-6-4-3-5-11(12)9-21(14)16-13-7-8-18-15(13)19-10-20-16/h7-8,10-12,14,22H,3-6,9H2,1-2H3,(H,18,19,20)/t11-,12-,14-/m0/s1
InChI=1S/C17H24N4O/c1-17(2,22)14-12-6-4-3-5-11(12)9-21(14)16-13-7-8-18-15(13)19-10-20-16/h7-8,10-12,14,22H,3-6,9H2,1-2H3,(H,18,19,20)/t11-,12-,14-/m0/s1
SMILES: CC(C)([C@@H]1[C@H]2CCCC[C@H]2CN1c3c4cc[nH]c4ncn3)O
CC(C)([C@@H]1[C@H]2CCCC[C@H]2CN1c3c4cc[nH]c4ncn3)O
Non polymer #3
A1BA9
InChI=1S/C17H24N4O/c1-17(2,22)14-12-6-4-3-5-11(12)9-21(14)16-13-7-8-18-15(13)19-10-20-16/h7-8,10-12,14,22H,3-6,9H2,1-2H3,(H,18,19,20)/t11-,12-,14+/m1/s1
InChI=1S/C17H24N4O/c1-17(2,22)14-12-6-4-3-5-11(12)9-21(14)16-13-7-8-18-15(13)19-10-20-16/h7-8,10-12,14,22H,3-6,9H2,1-2H3,(H,18,19,20)/t11-,12-,14+/m1/s1
SMILES: CC(C)([C@@H]1[C@@H]2CCCC[C@@H]2CN1c3c4cc[nH]c4ncn3)O
CC(C)([C@@H]1[C@@H]2CCCC[C@@H]2CN1c3c4cc[nH]c4ncn3)O
Biounit #1
monomer
Download coordinates
Biounit #2
monomer
Download coordinates
Tube
Model
Reference
100%