Structure of PDB 1rug Chain 1 Binding Site BS01

Receptor Information
>1rug 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
VLSHMGSMAFRIVNEHDEHKTLVKIRVYHRAKHVEAWIPRAPRALPYTSI
GRTNYPKNTEPVIKKRKGDIKSY
Ligand information
Ligand IDW35
InChIInChI=1S/C18H22N2O3/c1-14-13-17(23-20-14)5-3-2-4-11-21-16-8-6-15(7-9-16)18-19-10-12-22-18/h6-9,13H,2-5,10-12H2,1H3
InChIKeyIWZDYGHUSXWPPM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc(on1)CCCCCOc2ccc(cc2)C3=NCCO3
ACDLabs 10.04N1=C(OCC1)c3ccc(OCCCCCc2onc(c2)C)cc3
CACTVS 3.341Cc1cc(CCCCCOc2ccc(cc2)C3=NCCO3)on1
FormulaC18 H22 N2 O3
Name5-(5-(4-(4,5-DIHYDRO-2-OXAZOLY)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE;
WIN VI;
WIN 52035
ChEMBLCHEMBL266800
DrugBankDB08720
ZINC
PDB chain1rug Chain 1 Residue 290 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1rug Structural studies on human rhinovirus 14 drug-resistant compensation mutants.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		L106 Y128 Y152 P174 F186 V188 V191 Y197 M221
Binding residue
(residue number reindexed from 1)		L90 Y112 Y136 P158 F170 V172 V175 Y181 M205
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:1rug, PDBe:1rug, PDBj:1rug
PDBsum1rug
PubMed7473717
UniProtP03303|POLG_HRV14 Genome polyprotein

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