Structure of PDB 1hrv Chain 1 Binding Site BS01

Receptor Information
>1hrv 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
VLNHMGSMAFRIVNEHDEHKTLVKIRVYHRAKHVEAWIPRAPRALPYTSI
GRTNYPKNTEPVIKKRKGDIKSY
Ligand information
Ligand IDSDZ
InChIInChI=1S/C24H33N3O2/c28-22(18-26-14-16-27(17-15-26)24-8-4-5-13-25-24)19-29-23-11-9-21(10-12-23)20-6-2-1-3-7-20/h4-5,8-13,20,22,28H,1-3,6-7,14-19H2/t22-/m0/s1
InChIKeyBZJHCQBNFUNZPJ-QFIPXVFZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccnc(c1)N2CCN(CC2)C[C@@H](COc3ccc(cc3)C4CCCCC4)O
ACDLabs 10.04OC(CN2CCN(c1ncccc1)CC2)COc3ccc(cc3)C4CCCCC4
OpenEye OEToolkits 1.5.0c1ccnc(c1)N2CCN(CC2)CC(COc3ccc(cc3)C4CCCCC4)O
CACTVS 3.341O[CH](COc1ccc(cc1)C2CCCCC2)CN3CCN(CC3)c4ccccn4
CACTVS 3.341O[C@H](COc1ccc(cc1)C2CCCCC2)CN3CCN(CC3)c4ccccn4
FormulaC24 H33 N3 O2
Name1-[2-HYDROXY-3-(4-CYCLOHEXYL-PHENOXY)-PROPYL]-4-(2-PYRIDYL)-PIPERAZINE
ChEMBL
DrugBankDB08543
ZINCZINC000031356524
PDB chain1hrv Chain 1 Residue 682 [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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PDB1hrv SDZ 35-682, a new picornavirus capsid-binding agent with potent antiviral activity.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		L106 S126 Y128 Y152 P174 F186 V188 Y197 M224
Binding residue
(residue number reindexed from 1)		L90 S110 Y112 Y136 P158 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:1hrv, PDBe:1hrv, PDBj:1hrv
PDBsum1hrv
PubMed7741522
UniProtP03303|POLG_HRV14 Genome polyprotein

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