Structure of PDB 2hwe Chain 1 Binding Site BS02

Receptor Information
>2hwe Chain 1 (length=283) Species: 12134 (Human rhinovirus 1A) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NYIDEVLNEVLVVPNIKESHHTTSNSAPLLDAAETGHTSNVQPEDAIETR
YVITSQTRDEMSIESFLGRSGCVHISRIKVDYTDYNGQDINFTKWKITLQ
EMAQIRRKFELFTYVRFDSEITLVPCIAGRGDDIGHIVMQYMYVPPGAPI
PSKRNDFSWQSGTNMSIFWQHGQPFPRFSIPFLSIASAYYMFYDGYDGDN
TSSKYGSVVTNDMGTICSRIVTEKQKLSVVITTHIYHKAKHTKAWCPRPP
RAVPYTHSHVTNYMPETGDVTTAIVRRNTITTA
Ligand information
Ligand IDW54
InChIInChI=1S/C18H20Cl2N2O3/c1-12-9-14(25-22-12)5-3-2-4-7-23-17-15(19)10-13(11-16(17)20)18-21-6-8-24-18/h9-11H,2-8H2,1H3
InChIKeyJJDHAOLOHQTGMG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc3c(OCCCCCc1onc(c1)C)c(Cl)cc(C2=NCCO2)c3
OpenEye OEToolkits 1.5.0Cc1cc(on1)CCCCCOc2c(cc(cc2Cl)C3=NCCO3)Cl
CACTVS 3.341Cc1cc(CCCCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1
FormulaC18 H20 Cl2 N2 O3
Name5-(5-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLY)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE;
WIN54954
ChEMBLCHEMBL6594
DrugBankDB08723
ZINC
PDB chain2hwe Chain 1 Residue 500 [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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PDB2hwe A comparison of the anti-rhinoviral drug binding pocket in HRV14 and HRV1A.
Resolution3.8 Å
Binding residue
(original residue number in PDB)		L103 I125 Y145 M146 Y147 I220
Binding residue
(residue number reindexed from 1)		L99 I121 Y141 M142 Y143 I216
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:2hwe, PDBe:2hwe, PDBj:2hwe
PDBsum2hwe
PubMed8383771
UniProtP23008|POLG_HRV1A Genome polyprotein

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