PDB Entry (3r0f)
PDB ID: 3r0f Resolution: 1.31 Å Exp. Method: X-RAY DIFFRACTION
PMID: 21813612 DOI: 10.1128/JVI.05107-11
Protein
Protein Name: Genome polyprotein
Uniprot ID/ACC: E7E815 (E7E815_HE71) Organism: Human enterovirus 71 (EV71) (EV-71)
Gene Symbol: - Gene ID: -
Protein Class: HYDROLASE
Ligand
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 20.63 14.94 Vinyl Carbonyl
Binding Affinity
-