Structure of PDB 4pdw Chain A Binding Site BS01

Receptor Information
>4pdw Chain A (length=274) Species: 12131 (rhinovirus B14) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QTVASISSGPKHTQKVPILTANETGATMPVLPSDSIETRTTYMHFNGSET
DVECFLGRAACVHVTEIQNKDATGIDNHREAKLFNDWKINLSSLVQLRKK
LELFTYVRFDSEYTILATASQPDSANYSSNLVVQAMYVPPGAPNPKEWDD
YTWQSASNPSVFFKVGDTSRFSVPYVGLASAYNCFYDGYSHDDAETQYGI
TVLNHMGSMAFRIVNEHDEHKTLVKIRVYHRAKHVEAWIPRAPRALPYTS
IGRTNYPKNTEPVIKKRKGDIKSY
Ligand information
Ligand ID2XK
InChIInChI=1S/C17H14N2O5/c1-23-16-8-13(14(19(21)22)9-17(16)24-2)7-15(20)12-5-3-11(10-18)4-6-12/h3-6,8-9H,7H2,1-2H3
InChIKeyIDNLSCLFQWBBHS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2COc1cc(c(cc1OC)[N+](=O)[O-])CC(=O)c2ccc(cc2)C#N
ACDLabs 12.01N#Cc1ccc(cc1)C(=O)Cc2c(cc(OC)c(OC)c2)[N+]([O-])=O
CACTVS 3.385COc1cc(CC(=O)c2ccc(cc2)C#N)c(cc1OC)[N+]([O-])=O
FormulaC17 H14 N2 O5
Name4-[(4,5-dimethoxy-2-nitrophenyl)acetyl]benzonitrile
ChEMBL
DrugBank
ZINCZINC000098208348
PDB chain4pdw Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4pdw A novel benzonitrile analogue inhibits rhinovirus replication.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		Y128 Y152 F186 Y197 M221 M224
Binding residue
(residue number reindexed from 1)		Y113 Y137 F171 Y182 M206 M209
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:0005198 structural molecule activity

View graph for
Molecular Function
External links
PDB RCSB:4pdw, PDBe:4pdw, PDBj:4pdw
PDBsum4pdw
PubMed24948704
UniProtP03303|POLG_HRV14 Genome polyprotein

[Back to BioLiP]