Structure of PDB 4cdq Chain A Binding Site BS01

Receptor Information
>4cdq 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
EIGASSNASDESMIETRCVLNSHSTAETTLDSFFSRAGLVGEIDLPLKGT
TNPNGYANWDIDITGYAQMRRKVELFTYMRFDAEFTFVACTPTGEVVPQL
LQYMFVPPGAPKPDSRESLAWQTATNPSVFVKLSDPPAQVSVPFMSPASA
YQWFYDGYPTFGEHKQEKDLEYGACPNNMMGTFSVRTVGTSKSKYPLVVR
IYMRMKHVRAWIPRPMRNQNYLFKANPNYAGNSIKPTGASRTAITTL
Ligand information
Ligand ID7VR
InChIInChI=1S/C22H28N4O3/c1-2-29-24-18-19-6-8-21(9-7-19)28-17-5-3-4-14-25-15-16-26(22(25)27)20-10-12-23-13-11-20/h6-13,18H,2-5,14-17H2,1H3/b24-18+
InChIKeyTVKWRLSBRIRPDH-HKOYGPOVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCO/N=C/c1ccc(cc1)OCCCCCN2CCN(C2=O)c3ccncc3
CACTVS 3.385CCO\N=C\c1ccc(OCCCCCN2CCN(C2=O)c3ccncc3)cc1
CACTVS 3.385CCON=Cc1ccc(OCCCCCN2CCN(C2=O)c3ccncc3)cc1
ACDLabs 12.01O=C2N(c1ccncc1)CCN2CCCCCOc3ccc(\C=N\OCC)cc3
OpenEye OEToolkits 1.9.2CCON=Cc1ccc(cc1)OCCCCCN2CCN(C2=O)c3ccncc3
FormulaC22 H28 N4 O3
Name4-((5-(2-oxo-3-(pyridin-4-yl)imidazolidin-1-yl)pentyl)oxy)benzaldehyde O-ethyl oxime
ChEMBLCHEMBL365461
DrugBank
ZINCZINC000028384742
PDB chain4cdq 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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PDB4cdq More-Powerful Virus Inhibitors from Structure-Based Analysis of Hev71 Capsid-Binding Molecules
Resolution2.65 Å
Binding residue
(original residue number in PDB)		I111 D112 T114 F135 F155 P177 S178 V179 Y201 Q202 W203 N228
Binding residue
(residue number reindexed from 1)		I111 D112 T114 F135 F155 P177 S178 V179 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