2025-06-07_00000016
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ligand
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7HCR
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000611;
X-ray diffraction 1.00Å
Protein #1
169 residues (100% resolved)
Raw Sequence ...
SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
Canonical Sequence ...
SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
Non polymer #2
A1A56
InChI=1S/C11H13N5O2/c12-10(17)11(18)2-4-16(5-11)9-7-1-3-13-8(7)14-6-15-9/h1,3,6,18H,2,4-5H2,(H2,12,17)(H,13,14,15)/t11-/m0/s1
InChI=1S/C11H13N5O2/c12-10(17)11(18)2-4-16(5-11)9-7-1-3-13-8(7)14-6-15-9/h1,3,6,18H,2,4-5H2,(H2,12,17)(H,13,14,15)/t11-/m0/s1
SMILES: c1c[nH]c2c1c(ncn2)N3CC[C@](C3)(C(=O)N)O
c1c[nH]c2c1c(ncn2)N3CC[C@](C3)(C(=O)N)O
Non polymer #3
A1A57
InChI=1S/C11H13N5O2/c12-10(17)11(18)2-4-16(5-11)9-7-1-3-13-8(7)14-6-15-9/h1,3,6,18H,2,4-5H2,(H2,12,17)(H,13,14,15)/t11-/m1/s1
InChI=1S/C11H13N5O2/c12-10(17)11(18)2-4-16(5-11)9-7-1-3-13-8(7)14-6-15-9/h1,3,6,18H,2,4-5H2,(H2,12,17)(H,13,14,15)/t11-/m1/s1
SMILES: c1c[nH]c2c1c(ncn2)N3CC[C@@](C3)(C(=O)N)O
c1c[nH]c2c1c(ncn2)N3CC[C@@](C3)(C(=O)N)O
Non polymer #4
CL
InChI=1S/ClH/h1H/p-1
InChI=1S/ClH/h1H/p-1
SMILES: [Cl-]
[Cl-]
Non polymer #5
DMS
InChI=1S/C2H6OS/c1-4(2)3/h1-2H3
InChI=1S/C2H6OS/c1-4(2)3/h1-2H3
SMILES: CS(=O)C
CS(=O)C
Biounit #1
monomer
Download coordinates
Biounit #2
monomer
Download coordinates
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Model
Reference
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