PDB Entry (3sjo) |
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PDB ID: 3sjo | Resolution: 1.7 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 21795339 | DOI: 10.1128/JVI.00787-11 | |
Protein |
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Protein Name: Genome polyprotein | |
Uniprot ID/ACC: E0WWC7 (E0WWC7_HE71) | Organism: Human enterovirus 71 (EV71) (EV-71) |
Gene Symbol: - | Gene ID: - |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: Rupintrivir | ||
Canonical SMILES: O=C1NCC[C@H]1C[C@@H](/C=C/C(=O)OCC)NC(=O)[C@H](Cc2ccc(F)cc2)CC(=O)[C@H](C(C)C)NC(=O)c3noc(C)c3 | ||
Standard InChI: InChI=1S/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/b11-10+/t21-,22+,24+,28-/m0/s1 | ||
HET Code: AG7 | PubChem: 6440352 | |
DrugBank: DB05102 | ChEMBL: CHEMBL20210 | |
Molecular Formula: C31H39FN4O7 | Mol. Weight: 598.2803 | logP: 2.82492 |
HBD: 3 | HBA: 8 | |
#Rotatable Bonds: 15 | TPSA: 156.7 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Michael Addition | CYS 147 | A | 29.32 | 14.81 | Vinyl Carbonyl |
Binding Affinity |
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Database Name | Value |
PDBBind | IC50 : 1650 nM |