2025-06-07_00000083
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ligand
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7HEM
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003684;
X-ray diffraction 1.00Å
Protein #1
169 residues (100% resolved)
Raw Sequence ...
SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
Canonical Sequence ...
SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
Non polymer #2
A1A90
InChI=1S/C17H20N4O/c1-11-3-4-13(7-12(11)2)8-14(9-22)21-17-15-5-6-18-16(15)19-10-20-17/h3-7,10,14,22H,8-9H2,1-2H3,(H2,18,19,20,21)/t14-/m0/s1
InChI=1S/C17H20N4O/c1-11-3-4-13(7-12(11)2)8-14(9-22)21-17-15-5-6-18-16(15)19-10-20-17/h3-7,10,14,22H,8-9H2,1-2H3,(H2,18,19,20,21)/t14-/m0/s1
SMILES: Cc1ccc(cc1C)C[C@@H](CO)Nc2c3cc[nH]c3ncn2
Cc1ccc(cc1C)C[C@@H](CO)Nc2c3cc[nH]c3ncn2
Non polymer #3
A1A91
InChI=1S/C17H20N4O/c1-11-3-4-13(7-12(11)2)8-14(9-22)21-17-15-5-6-18-16(15)19-10-20-17/h3-7,10,14,22H,8-9H2,1-2H3,(H2,18,19,20,21)/t14-/m1/s1
InChI=1S/C17H20N4O/c1-11-3-4-13(7-12(11)2)8-14(9-22)21-17-15-5-6-18-16(15)19-10-20-17/h3-7,10,14,22H,8-9H2,1-2H3,(H2,18,19,20,21)/t14-/m1/s1
SMILES: Cc1ccc(cc1C)C[C@H](CO)Nc2c3cc[nH]c3ncn2
Cc1ccc(cc1C)C[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-]
Biounit #1
monomer
Download coordinates
Biounit #2
monomer
Download coordinates
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Model
Reference
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