Structure of PDB 2hai Chain A Binding Site BS01

Receptor Information
>2hai Chain A (length=562) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGQRQK
KVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSK
YGYGAKDVRNLSSRAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQPE
KGGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQR
VEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEAR
QAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKAS
AACRAAKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPP
GDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETA
RHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGA
CYSIEPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVW
RHRARSVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASQLDLSGW
FVAGYSGGDIYH
Ligand information
Ligand IDPFI
InChIInChI=1S/C21H27FO4/c1-14(2)25-19-8-7-15(11-18(19)22)9-10-21(16-5-3-4-6-16)13-17(23)12-20(24)26-21/h7-8,11-12,14,16,23H,3-6,9-10,13H2,1-2H3/t21-/m0/s1
InChIKeyAKNIHFDXRAOPAI-NRFANRHFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)Oc1ccc(cc1F)CCC2(CC(=CC(=O)O2)O)C3CCCC3
OpenEye OEToolkits 1.5.0CC(C)Oc1ccc(cc1F)CC[C@]2(CC(=CC(=O)O2)O)C3CCCC3
CACTVS 3.341CC(C)Oc1ccc(CC[C@]2(CC(=CC(=O)O2)O)C3CCCC3)cc1F
ACDLabs 10.04Fc1c(OC(C)C)ccc(c1)CCC2(OC(=O)C=C(O)C2)C3CCCC3
CACTVS 3.341CC(C)Oc1ccc(CC[C]2(CC(=CC(=O)O2)O)C3CCCC3)cc1F
FormulaC21 H27 F O4
Name(6S)-6-CYCLOPENTYL-6-[2-(3-FLUORO-4-ISOPROPOXYPHENYL)ETHYL]-4-HYDROXY-5,6-DIHYDRO-2H-PYRAN-2-ONE
ChEMBL
DrugBankDB08390
ZINCZINC000100036690
PDB chain2hai Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2hai Identification and structure-based optimization of novel dihydropyrones as potent HCV RNA polymerase inhibitors.
Resolution1.58 Å
Binding residue
(original residue number in PDB)		L419 R422 M423 H475 S476 I482 A486 L497 W528
Binding residue
(residue number reindexed from 1)		L419 R422 M423 H475 S476 I482 A486 L497 W528
Annotation score1
Binding affinityMOAD: ic50=0.53uM
PDBbind-CN: -logKd/Ki=6.28,IC50=0.53uM
Enzymatic activity
Enzyme Commision number 3.4.21.98: hepacivirin.
3.6.1.15: nucleoside-triphosphate phosphatase.
3.6.4.13: RNA helicase.
Gene Ontology
Molecular Function
GO:0003723 RNA binding
GO:0003968 RNA-dependent RNA polymerase activity
Biological Process
GO:0039694 viral RNA genome replication

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2hai, PDBe:2hai, PDBj:2hai
PDBsum2hai
PubMed16824756
UniProtQ99AU2

[Back to BioLiP]