2025-06-07_00000059
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ligand
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7HDY
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003650;
X-ray diffraction 0.98Å
Protein #1
169 residues (100% resolved)
Raw Sequence ...
SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
Canonical Sequence ...
SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
Non polymer #2
A1A87
InChI=1S/C17H17N5O/c23-9-12(7-11-8-19-15-4-2-1-3-13(11)15)22-17-14-5-6-18-16(14)20-10-21-17/h1-6,8,10,12,19,23H,7,9H2,(H2,18,20,21,22)/t12-/m1/s1
InChI=1S/C17H17N5O/c23-9-12(7-11-8-19-15-4-2-1-3-13(11)15)22-17-14-5-6-18-16(14)20-10-21-17/h1-6,8,10,12,19,23H,7,9H2,(H2,18,20,21,22)/t12-/m1/s1
SMILES: c1ccc2c(c1)c(c[nH]2)C[C@H](CO)Nc3c4cc[nH]c4ncn3
c1ccc2c(c1)c(c[nH]2)C[C@H](CO)Nc3c4cc[nH]c4ncn3
Non polymer #3
A1A88
InChI=1S/C17H17N5O/c23-9-12(7-11-8-19-15-4-2-1-3-13(11)15)22-17-14-5-6-18-16(14)20-10-21-17/h1-6,8,10,12,19,23H,7,9H2,(H2,18,20,21,22)/t12-/m0/s1
InChI=1S/C17H17N5O/c23-9-12(7-11-8-19-15-4-2-1-3-13(11)15)22-17-14-5-6-18-16(14)20-10-21-17/h1-6,8,10,12,19,23H,7,9H2,(H2,18,20,21,22)/t12-/m0/s1
SMILES: c1ccc2c(c1)c(c[nH]2)C[C@@H](CO)Nc3c4cc[nH]c4ncn3
c1ccc2c(c1)c(c[nH]2)C[C@@H](CO)Nc3c4cc[nH]c4ncn3
Non polymer #4
TFA
InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)
InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)
SMILES: C(=O)(C(F)(F)F)O
C(=O)(C(F)(F)F)O
Biounit #1
monomer
Download coordinates
Biounit #2
monomer
Download coordinates
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Model
Reference
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