Structure of PDB 4y34 Chain A Binding Site BS01

Receptor Information
>4y34 Chain A (length=467) 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
MILEKLGYTHKETNYIDYLCNSHHLYRDKHYFVRGGMPSGCSGTSIFNSM
INNIIIRTLMLKVYKGIDLDQFRMIAYGDDVIASYPWPIDASLLAEAGKG
YGLIMTPADKGECFNEVTWTNVTFLKRYFRADEQYPFLVHPVMPMKDIHE
SIRWTKDPKNTQDHVRSLCLLAWHNGEHEYEEFIRKIRSVPVGRCLTLPA
FSTLRRKWLDSFHHHHH
Ligand information
Ligand ID45Z
InChIInChI=1S/C20H9FN4O6/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
InChIKeyQHKCESVLSJWHFS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385[O-][N+](=O)c1ccc(Oc2ccc(F)cc2Oc3ccc(cc3C#N)[N+]([O-])=O)c(c1)C#N
OpenEye OEToolkits 1.9.2c1cc(c(cc1[N+](=O)[O-])C#N)Oc2ccc(cc2Oc3ccc(cc3C#N)[N+](=O)[O-])F
ACDLabs 12.01[O-][N+](=O)c3ccc(Oc2ccc(F)cc2Oc1c(C#N)cc([N+]([O-])=O)cc1)c(C#N)c3
FormulaC20 H9 F N4 O6
Name2,2'-[(4-fluorobenzene-1,2-diyl)bis(oxy)]bis(5-nitrobenzonitrile)
ChEMBL
DrugBank
ZINCZINC000230570770
PDB chain4y34 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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PDB4y34 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.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		D111 T114 R188 Y195 H199 S292 G293 T294 S295 Y327
Binding residue
(residue number reindexed from 1)		D111 T114 R188 Y195 H199 S292 G293 T294 S295 Y327
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:4y34, PDBe:4y34, PDBj:4y34
PDBsum4y34
PubMed25799064
UniProtQ5UEA2

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