Structure of PDB 1r08 Chain 1 Binding Site BS01

Receptor Information
>1r08 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 IDW42
InChIInChI=1S/C21H26Cl2N2O6/c22-18-10-15(21-24-5-8-30-21)11-19(23)20(18)29-7-3-1-2-4-17-12-16(25-31-17)13-28-14-27-9-6-26/h10-12,26H,1-9,13-14H2
InChIKeyJLSNWEWWUSOSMP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OCCOCOCc1cc(CCCCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1
OpenEye OEToolkits 1.5.0c1c(cc(c(c1Cl)OCCCCCc2cc(no2)COCOCCO)Cl)C3=NCCO3
ACDLabs 10.04Clc3c(OCCCCCc1onc(c1)COCOCCO)c(Cl)cc(C2=NCCO2)c3
FormulaC21 H26 Cl2 N2 O6
Name5-(5-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PENTYL)-3-(HYDROXYETHYL OXYMETHYLENEOXYMETHYL) ISOXAZOLE;
COMPOUND WIN VIII
ChEMBLCHEMBL6448
DrugBankDB08721
ZINCZINC000004097170
PDB chain1r08 Chain 1 Residue 900 [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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PDB1r08 Structural analysis of antiviral agents that interact with the capsid of human rhinoviruses.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		I104 L106 S107 L116 Y128 Y152 P174 V176 F186 V188 M221 M224
Binding residue
(residue number reindexed from 1)		I88 L90 S91 L100 Y112 Y136 P158 V160 F170 V172 M205 M208
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:1r08, PDBe:1r08, PDBj:1r08
PDBsum1r08
PubMed2558377
UniProtP03303|POLG_HRV14 Genome polyprotein

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