Structure of PDB 3e90 Chain A Binding Site BS01

Receptor Information
>3e90 Chain A (length=47) Species: 11082 (West Nile virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DMWIERTADISWESDAEITGSSERVDVRLDDDGNFQLMNDPGAGGGG
Ligand information
Ligand IDNKK
InChIInChI=1S/C29H44N8O4/c30-15-5-3-11-24(27(40)35-23(19-38)10-7-17-34-29(32)33)37-28(41)25(12-4-6-16-31)36-26(39)22-14-13-20-8-1-2-9-21(20)18-22/h1-2,8-9,13-14,18-19,23-25H,3-7,10-12,15-17,30-31H2,(H,35,40)(H,36,39)(H,37,41)(H4,32,33,34)/t23-,24-,25-/m0/s1
InChIKeyVYVVOKKLVHYYQD-SDHOMARFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NCCCC[CH](NC(=O)[CH](CCCCN)NC(=O)c1ccc2ccccc2c1)C(=O)N[CH](CCCNC(N)=N)C=O
OpenEye OEToolkits 1.5.0[H]N=C(N)NCCCC(C=O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)c1ccc2ccccc2c1
ACDLabs 10.04O=CC(NC(=O)C(NC(=O)C(NC(=O)c2ccc1c(cccc1)c2)CCCCN)CCCCN)CCCNC(=[N@H])N
OpenEye OEToolkits 1.5.0[H]/N=C(\N)/NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)c1ccc2ccccc2c1
CACTVS 3.341NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C=O
FormulaC29 H44 N8 O4
NameN~2~-(naphthalen-2-ylcarbonyl)-L-lysyl-N-[(1S)-4-carbamimidamido-1-formylbutyl]-L-lysinamide
ChEMBLCHEMBL521985
DrugBank
ZINCZINC000042890354
PDB chain3e90 Chain B Residue 195 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3e90 Structure of West Nile virus NS3 protease: ligand stabilization of the catalytic conformation
Resolution2.45 Å
Binding residue
(original residue number in PDB)		G83 F85 Q86
Binding residue
(residue number reindexed from 1)		G33 F35 Q36
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.39,Ki=41nM
Enzymatic activity
Enzyme Commision number 2.1.1.56: mRNA (guanine-N(7))-methyltransferase.
2.1.1.57: methyltransferase cap1.
2.7.7.48: RNA-directed RNA polymerase.
3.4.21.91: flavivirin.
3.6.1.15: nucleoside-triphosphate phosphatase.
3.6.4.13: RNA helicase.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
Cellular Component
GO:0044423 virion component

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Molecular Function
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Cellular Component
External links
PDB RCSB:3e90, PDBe:3e90, PDBj:3e90
PDBsum3e90
PubMed19059417
UniProtP06935|POLG_WNV Genome polyprotein

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