Structure of PDB 3zfg Chain A Binding Site BS01

Receptor Information
>3zfg Chain A (length=296) Species: 39054 (Enterovirus A71) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DRVADVIESSIGDSVSRALTQALPAPTGQNTQVSSHRLDTGEVPALQAAE
IGASSNTSDESMIETRCVLNSHSTAETTLDSFFSRAGLVGEIDLPLEGTT
NPNGYANWDIDITGYAQMRRKVELFTYMRFDAEFTFVACTPTGQVVPQLL
QYMFVPPGAPKPESRESLAWQTATNPSVFVKLTDPPAQVSVPFMSPASAY
QWFYDGYPTFGEHKQEKDLEYGACPNNMMGTFSVRNVGSSKSKYPLVVRI
YMRMKHVRAWIPRPMRNQNYLFKANPNYAGNSIKPTGTSRTAITTL
Ligand information
Ligand IDW71
InChIInChI=1S/C20H26N2O3/c1-16-15-19(25-22-16)7-5-3-2-4-6-13-23-18-10-8-17(9-11-18)20-21-12-14-24-20/h8-11,15H,2-7,12-14H2,1H3
InChIKeyFKLJPTJMIBLJAV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc(CCCCCCCOc2ccc(cc2)C3=NCCO3)on1
OpenEye OEToolkits 1.5.0Cc1cc(on1)CCCCCCCOc2ccc(cc2)C3=NCCO3
ACDLabs 10.04N1=C(OCC1)c3ccc(OCCCCCCCc2onc(c2)C)cc3
FormulaC20 H26 N2 O3
Name5-(7-(4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE;
COMPOUND IV
ChEMBLCHEMBL283639
DrugBankDB08726
ZINCZINC000001530460
PDB chain3zfg Chain A Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zfg Structure of Human Enterovirus 71 in Complex with a Capsid-Binding Inhibitor.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		D112 I113 F135 F155 V192 Y201 W203 F233
Binding residue
(residue number reindexed from 1)		D111 I112 F134 F154 V191 Y200 W202 F232
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.48: RNA-directed RNA polymerase.
3.4.22.28: picornain 3C.
3.4.22.29: picornain 2A.
3.6.1.15: nucleoside-triphosphate phosphatase.
External links