Structure of PDB 4y2a Chain A Binding Site BS01

Receptor Information
>4y2a Chain A (length=466) Species: 12072 (Coxsackievirus B3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GEIEFIESSKDAGFPVINTPSKTKLEPSVFHQVFEGNKEPAVLRSGDPRL
KANFEEAIFSKYIGNVNTHVDEYMLEAVDHYAGQLATLDISTEPMKLEDA
VYGTEGLEALDLTTSAGYPYVALGIKKRDILSKKTKDLTKLKECMDKYGL
NLPMVTYVKDELRSIEKVAKGKSRLIEASSLNDSVAMRQTFGNLYKTFHL
NPGVVTGSAVGCDPDLFWSKIPVMLDGHLIAFDYSGYDASLSPVWFACLK
MLLEKLGYTHKETNYIDYLCNSHHLYRDKHYFVRGGMPSGCSGTSIFNSM
INNIIIRTLMLKVYKGIDLDQFRMIAYGDDVIASYPWPIDASLLAEAGKG
YGLIMTPADKGECFNEVTWTNATFLKRYFRADEQYPFLVHPVMPMKDIHE
SIRWTKDPKNTQDHVRSLCLLAWHNGEHEYEEFIRKIRSVPVGRCLTLPA
FSTLRRKWLDSFHHHH
Ligand information
Ligand ID1FS
InChIInChI=1S/C20H9ClN4O6/c21-14-1-4-19(30-17-5-2-15(24(26)27)7-12(17)10-22)20(9-14)31-18-6-3-16(25(28)29)8-13(18)11-23/h1-9H
InChIKeyFXXUXJLPGCBXLY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc3cc(Oc1ccc([N+]([O-])=O)cc1C#N)c(Oc2ccc([N+]([O-])=O)cc2C#N)cc3
CACTVS 3.370[O-][N+](=O)c1ccc(Oc2ccc(Cl)cc2Oc3ccc(cc3C#N)[N+]([O-])=O)c(c1)C#N
OpenEye OEToolkits 1.7.6c1cc(c(cc1[N+](=O)[O-])C#N)Oc2ccc(cc2Oc3ccc(cc3C#N)[N+](=O)[O-])Cl
FormulaC20 H9 Cl N4 O6
Name2,2'-[(4-chlorobenzene-1,2-diyl)bis(oxy)]bis(5-nitrobenzonitrile)
ChEMBL
DrugBank
ZINCZINC000207017887
PDB chain4y2a Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4y2a The RNA Template Channel of the RNA-Dependent RNA Polymerase as a Target for Development of Antiviral Therapy of Multiple Genera within a Virus Family.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		L107 E108 S184 R188 H199 G290 C291 S292 G293 S295 I296
Binding residue
(residue number reindexed from 1)		L107 E108 S184 R188 H199 G290 C291 S292 G293 S295 I296
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.
Gene Ontology
Molecular Function
GO:0003723 RNA binding
GO:0003968 RNA-dependent RNA polymerase activity
Biological Process
GO:0006351 DNA-templated transcription
GO:0039694 viral RNA genome replication

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4y2a, PDBe:4y2a, PDBj:4y2a
PDBsum4y2a
PubMed25799064
UniProtP03313|POLG_CXB3N Genome polyprotein

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