2025-06-07_00000095
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ligand
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7HEY
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003635;
X-ray diffraction 1.02Å
Protein #1
169 residues (100% resolved)
Raw Sequence ...
SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
Canonical Sequence ...
SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
Non polymer #2
A1BAI
InChI=1S/C11H16N4O/c1-3-9(7(2)16)15-11-8-4-5-12-10(8)13-6-14-11/h4-7,9,16H,3H2,1-2H3,(H2,12,13,14,15)/t7-,9+/m0/s1
InChI=1S/C11H16N4O/c1-3-9(7(2)16)15-11-8-4-5-12-10(8)13-6-14-11/h4-7,9,16H,3H2,1-2H3,(H2,12,13,14,15)/t7-,9+/m0/s1
SMILES: CC[C@H]([C@H](C)O)Nc1c2cc[nH]c2ncn1
CC[C@H]([C@H](C)O)Nc1c2cc[nH]c2ncn1
Non polymer #3
A1BAJ
InChI=1S/C11H16N4O/c1-3-9(7(2)16)15-11-8-4-5-12-10(8)13-6-14-11/h4-7,9,16H,3H2,1-2H3,(H2,12,13,14,15)/t7-,9+/m1/s1
InChI=1S/C11H16N4O/c1-3-9(7(2)16)15-11-8-4-5-12-10(8)13-6-14-11/h4-7,9,16H,3H2,1-2H3,(H2,12,13,14,15)/t7-,9+/m1/s1
SMILES: CC[C@@H]([C@@H](C)O)Nc1c2cc[nH]c2ncn1
CC[C@@H]([C@@H](C)O)Nc1c2cc[nH]c2ncn1
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
Reference
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