Structure of PDB 4cew Chain A Binding Site BS01

Receptor Information
>4cew 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 ID7J5
InChIInChI=1S/C24H31N5O4/c1-3-33-27-17-19-4-6-21(7-5-19)32-15-10-18(2)9-12-28-13-14-29(24(28)31)20-8-11-26-22(16-20)23(25)30/h4-8,11,16-18H,3,9-10,12-15H2,1-2H3,(H2,25,30)/b27-17+/t18-/m0/s1
InChIKeyHTAIKSXDOLYLJK-CICSQNLLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCON=Cc1ccc(cc1)OCCC(C)CCN2CCN(C2=O)c3ccnc(c3)C(=O)N
ACDLabs 12.01O=C(N)c3nccc(N2C(=O)N(CCC(CCOc1ccc(\C=N\OCC)cc1)C)CC2)c3
CACTVS 3.385CCO/N=C/c1ccc(OCC[C@@H](C)CCN2CCN(C2=O)c3ccnc(c3)C(N)=O)cc1
OpenEye OEToolkits 1.9.2CCO/N=C/c1ccc(cc1)OCC[C@@H](C)CCN2CCN(C2=O)c3ccnc(c3)C(=O)N
CACTVS 3.385CCON=Cc1ccc(OCC[CH](C)CCN2CCN(C2=O)c3ccnc(c3)C(N)=O)cc1
FormulaC24 H31 N5 O4
Name4-[3-[(3s)-5-[4-[(e)-ethoxyiminomethyl]phenoxy]-3-methyl-pentyl]-2-oxidanylidene-imidazolidin-1-yl]pyridine-2-carboxamide
ChEMBL
DrugBank
ZINCZINC000098208575
PDB chain4cew 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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PDB4cew 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 Y201 Q202 W203 N228 K274
Binding residue
(residue number reindexed from 1)		I111 D112 T114 F135 F155 P177 S178 V179 Y201 Q202 W203 N228 K274
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