Structure of PDB 4cey Chain A Binding Site BS01

Receptor Information
>4cey Chain A (length=297) Species: 39054 (Enterovirus A71) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDRVADVIESSIGDSVSRALTHALPAPTGQNTQVSSHRLDTGKVPALQAA
EIGASSNASDESMIETRCVLNSHSTAETTLDSFFSRAGLVGEIDLPLEGT
TNPNGYANWDIDITGYAQMRRKVELFTYMRFDAEFTFVACTPTGEVVPQL
LQYMFVPPGAPKPDSRESLAWQTATNPSVFVKLSDPPAQVSVPFMSPASA
YQWFYDGYPTFGEHKQEKDLEYGACPNNMMGTFSVRTVGTSKSKYPLVVR
IYMRMKHVRAWIPRPMRNQNYLFKANPNYAGNSIKPTGASRTAITTL
Ligand information
Ligand ID906
InChIInChI=1S/C23H31N5O3/c1-3-31-26-17-19-4-6-21(7-5-19)30-15-10-18(2)9-12-27-13-14-28(23(27)29)20-8-11-25-22(24)16-20/h4-8,11,16-18H,3,9-10,12-15H2,1-2H3,(H2,24,25)/b26-17+/t18-/m0/s1
InChIKeySRJKGDFZRYDLKM-WYZSWBMLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCO/N=C/c1ccc(cc1)OCC[C@@H](C)CCN2CCN(C2=O)c3ccnc(c3)N
ACDLabs 12.01O=C2N(c1ccnc(N)c1)CCN2CCC(CCOc3ccc(\C=N\OCC)cc3)C
OpenEye OEToolkits 1.7.6CCON=Cc1ccc(cc1)OCCC(C)CCN2CCN(C2=O)c3ccnc(c3)N
CACTVS 3.385CCON=Cc1ccc(OCC[CH](C)CCN2CCN(C2=O)c3ccnc(N)c3)cc1
CACTVS 3.385CCO/N=C/c1ccc(OCC[C@@H](C)CCN2CCN(C2=O)c3ccnc(N)c3)cc1
FormulaC23 H31 N5 O3
Name1-(2-aminopyridin-4-yl)-3-[(3S)-5-{4-[(E)-(ethoxyimino)methyl]phenoxy}-3-methylpentyl]imidazolidin-2-one
ChEMBL
DrugBank
ZINCZINC000098208611
PDB chain4cey Chain A Residue 1298 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4cey More-Powerful Virus Inhibitors from Structure-Based Analysis of Hev71 Capsid-Binding Molecules
Resolution2.75 Å
Binding residue
(original residue number in PDB)		I111 D112 T114 F135 F155 P177 S178 V179 V192 M195 Y201 Q202 W203 N228
Binding residue
(residue number reindexed from 1)		I111 D112 T114 F135 F155 P177 S178 V179 V192 M195 Y201 Q202 W203 N228
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