Structure of PDB 1ncr Chain A Binding Site BS02

Receptor Information
>1ncr Chain A (length=285) Species: 31708 (rhinovirus A16) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPVERYVDEVLNEVLVVPNINQSHPTTSNAAPVLDAAETGHTNKIQPEDT
IETRYVQSSQTLDEMSVESFLGRSGCIHESVLDIVDNYNDQSFTKWNINL
QEMAQIRRKFEMFTYARFDSEITMVPSVAAKDGHIGHIVMQYMYVPPGAP
IPTTRDDYAWQSGTNASVFWQHGQPFPRFSLPFLSIASAYYMFYDGYDGD
TYKSRYGTVVTNDMGTLCSRIVTSEQLHKVKVVTRIYHKAKHTKAWCPRP
PRAVQYSHTHTTNYKLSSEVHNDVAIRPRTNLTTV
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 chain1ncr 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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PDB1ncr Structural and virological studies of the stages of virus replication that are affected by antirhinovirus compounds
Resolution2.7 Å
Binding residue
(original residue number in PDB)		I98 L100 Y142 M143 Y144 V168 F179 L181 Y190 M214 L217
Binding residue
(residue number reindexed from 1)		I98 L100 Y142 M143 Y144 V168 F179 L181 Y190 M214 L217
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:1ncr, PDBe:1ncr, PDBj:1ncr
PDBsum1ncr
PubMed15452226
UniProtQ82122|POLG_HRV16 Genome polyprotein

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