2025-06-07_00000030
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ligand
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7HD5
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003709;
X-ray diffraction 1.01Å
Protein #1
169 residues (100% resolved)
Raw Sequence ...
SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
Canonical Sequence ...
SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
Non polymer #2
A1A63
InChI=1S/C16H18N4O2/c21-8-13(10-22-9-12-4-2-1-3-5-12)20-16-14-6-7-17-15(14)18-11-19-16/h1-7,11,13,21H,8-10H2,(H2,17,18,19,20)/t13-/m0/s1
InChI=1S/C16H18N4O2/c21-8-13(10-22-9-12-4-2-1-3-5-12)20-16-14-6-7-17-15(14)18-11-19-16/h1-7,11,13,21H,8-10H2,(H2,17,18,19,20)/t13-/m0/s1
SMILES: c1ccc(cc1)COC[C@H](CO)Nc2c3cc[nH]c3ncn2
c1ccc(cc1)COC[C@H](CO)Nc2c3cc[nH]c3ncn2
Non polymer #3
A1A64
InChI=1S/C16H18N4O2/c21-8-13(10-22-9-12-4-2-1-3-5-12)20-16-14-6-7-17-15(14)18-11-19-16/h1-7,11,13,21H,8-10H2,(H2,17,18,19,20)/t13-/m1/s1
InChI=1S/C16H18N4O2/c21-8-13(10-22-9-12-4-2-1-3-5-12)20-16-14-6-7-17-15(14)18-11-19-16/h1-7,11,13,21H,8-10H2,(H2,17,18,19,20)/t13-/m1/s1
SMILES: c1ccc(cc1)COC[C@@H](CO)Nc2c3cc[nH]c3ncn2
c1ccc(cc1)COC[C@@H](CO)Nc2c3cc[nH]c3ncn2
Non polymer #4
CL
InChI=1S/ClH/h1H/p-1
InChI=1S/ClH/h1H/p-1
SMILES: [Cl-]
[Cl-]
Non polymer #5
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
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