Structure of PDB 2hwd Chain 1 Binding Site BS02

Receptor Information
>2hwd 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 IDW91
InChIInChI=1S/C16H16Cl2N2O3/c1-10-7-12(23-20-10)3-2-5-21-15-13(17)8-11(9-14(15)18)16-19-4-6-22-16/h7-9H,2-6H2,1H3
InChIKeyTUGBWRGTMLOFAX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc(on1)CCCOc2c(cc(cc2Cl)C3=NCCO3)Cl
CACTVS 3.341Cc1cc(CCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1
ACDLabs 10.04Clc3c(OCCCc1onc(c1)C)c(Cl)cc(C2=NCCO2)c3
FormulaC16 H16 Cl2 N2 O3
Name5-(3-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PROPYL)-3-METHYL ISOXAZOLE;
WIN56291
ChEMBLCHEMBL143305
DrugBankDB08728
ZINC
PDB chain2hwd Chain 1 Residue 700 [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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PDB2hwd A comparison of the anti-rhinoviral drug binding pocket in HRV14 and HRV1A.
Resolution3.8 Å
Binding residue
(original residue number in PDB)		I125 Y145 Y147 M217
Binding residue
(residue number reindexed from 1)		I121 Y141 Y143 M213
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:2hwd, PDBe:2hwd, PDBj:2hwd
PDBsum2hwd
PubMed8383771
UniProtP23008|POLG_HRV1A Genome polyprotein

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