Structure of PDB 1ncq Chain A Binding Site BS01

Receptor Information
>1ncq Chain A (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 IDW11
InChIInChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3
InChIKeyKQOXLKOJHVFTRN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04FC(F)(F)c1nc(no1)c3cc(c(OCCCc2onc(c2)C)c(c3)C)C
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1OCCCc2cc(no2)C)C)c3nc(on3)C(F)(F)F
CACTVS 3.341Cc1cc(CCCOc2c(C)cc(cc2C)c3noc(n3)C(F)(F)F)on1
FormulaC18 H18 F3 N3 O3
Name3-{3,5-DIMETHYL-4-[3-(3-METHYL-ISOXAZOL-5-YL)-PROPOXY]-PHENYL}-5-TRIFLUOROMETHYL-[1,2,4]OXADIAZOLE;
WIN63843
ChEMBLCHEMBL29609
DrugBankDB05105
ZINCZINC000001537619
PDB chain1ncq Chain A Residue 7001 [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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PDB1ncq Structural and virological studies of the stages of virus replication that are affected by antirhinovirus compounds
Resolution2.5 Å
Binding residue
(original residue number in PDB)		I104 Y128 A150 Y152 P174 S175 V176 F186 V188 Y197 M224
Binding residue
(residue number reindexed from 1)		I88 Y112 A134 Y136 P158 S159 V160 F170 V172 Y181 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:1ncq, PDBe:1ncq, PDBj:1ncq
PDBsum1ncq
PubMed15452226
UniProtP03303|POLG_HRV14 Genome polyprotein

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