2025-06-07_00000085
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ligand
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7HEO
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003686;
X-ray diffraction 1.02Å
Protein #1
169 residues (100% resolved)
Raw Sequence ...
SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
Canonical Sequence ...
SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
Non polymer #2
A1A93
InChI=1S/C15H15IN4O/c16-11-3-1-10(2-4-11)7-12(8-21)20-15-13-5-6-17-14(13)18-9-19-15/h1-6,9,12,21H,7-8H2,(H2,17,18,19,20)/t12-/m1/s1
InChI=1S/C15H15IN4O/c16-11-3-1-10(2-4-11)7-12(8-21)20-15-13-5-6-17-14(13)18-9-19-15/h1-6,9,12,21H,7-8H2,(H2,17,18,19,20)/t12-/m1/s1
SMILES: c1cc(ccc1C[C@H](CO)Nc2c3cc[nH]c3ncn2)I
c1cc(ccc1C[C@H](CO)Nc2c3cc[nH]c3ncn2)I
Non polymer #3
A1A94
InChI=1S/C15H15IN4O/c16-11-3-1-10(2-4-11)7-12(8-21)20-15-13-5-6-17-14(13)18-9-19-15/h1-6,9,12,21H,7-8H2,(H2,17,18,19,20)/t12-/m0/s1
InChI=1S/C15H15IN4O/c16-11-3-1-10(2-4-11)7-12(8-21)20-15-13-5-6-17-14(13)18-9-19-15/h1-6,9,12,21H,7-8H2,(H2,17,18,19,20)/t12-/m0/s1
SMILES: c1cc(ccc1C[C@@H](CO)Nc2c3cc[nH]c3ncn2)I
c1cc(ccc1C[C@@H](CO)Nc2c3cc[nH]c3ncn2)I
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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