Structure of PDB 1r09 Chain 1 Binding Site BS01

Receptor Information
>1r09 Chain 1 (length=273) Species: 12131 (rhinovirus B14) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVASISSGPKHTQKVPILTANETGATMPVLPSDSIETRTTYMHFNGSETD
VECFLGRAACVHVTEIQNKDATGIDNHREAKLFNDWKINLSSLVQLRKKL
ELFTYVRFDSEYTILATASQPDSANYSSNLVVQAMYVPPGAPNPKEWDDY
TWQSASNPSVFFKVGDTSRFSVPYVGLASAYNCFYDGYSHDDAETQYGIT
VLNHMGSMAFRIVNEHDEHKTLVKIRVYHRAKHVEAWIPRAPRALPYTSI
GRTNYPKNTEPVIKKRKGDIKSY
Ligand information
Ligand IDJEN
InChIInChI=1S/C16H20N4O/c1-13-4-3-5-14(12-13)19-8-10-20(11-9-19)15-6-7-16(21-2)18-17-15/h3-7,12H,8-11H2,1-2H3
InChIKeyDDOAUTHWSCUHQA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1ccc(nn1)N2CCN(CC2)c3cccc(C)c3
OpenEye OEToolkits 1.5.0Cc1cccc(c1)N2CCN(CC2)c3ccc(nn3)OC
ACDLabs 10.04n1nc(ccc1OC)N3CCN(c2cc(ccc2)C)CC3
FormulaC16 H20 N4 O
Name3-METHOXY-6-[4-(3-METHYLPHENYL)-1-PIPERAZINYL]PYRIDAZINE
ChEMBLCHEMBL1233737
DrugBankDB08017
ZINC
PDB chain1r09 Chain 1 Residue 1000 [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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PDB1r09 Human rhinovirus 14 complexed with antiviral compound R 61837.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		I104 F124 S126 Y128 Y152 V188 Y197
Binding residue
(residue number reindexed from 1)		I88 F108 S110 Y112 Y136 V172 Y181
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:1r09, PDBe:1r09, PDBj:1r09
PDBsum1r09
PubMed1847215
UniProtP03303|POLG_HRV14 Genome polyprotein

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