Structure of PDB 5yof Chain A Binding Site BS01

Receptor Information
>5yof Chain A (length=39) Species: 64320 (Zika virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DMYIERAGDITWEKDAEVTGNSPRLDVALDESGDFSLVE
Ligand information
Ligand ID7HS
InChIInChI=1S/C14H28N6O3/c1-10(22)19-12(6-2-3-7-15)13(23)20-11(9-21)5-4-8-18-14(16)17/h9,11-12H,2-8,15H2,1H3,(H,19,22)(H,20,23)(H4,16,17,18)/t11-,12-/m0/s1
InChIKeyVZSVGUHOHBMCOO-RYUDHWBXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6[H]/N=C(\N)/NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)C
CACTVS 3.385CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C=O
CACTVS 3.385CC(=O)N[CH](CCCCN)C(=O)N[CH](CCCNC(N)=N)C=O
OpenEye OEToolkits 2.0.6CC(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C=O
FormulaC14 H28 N6 O3
Name(S)-2-acetamido-6-amino-N-((S)-5-guanidino-1-oxopentan-2-yl)hexanamide
ChEMBLCHEMBL4542342
DrugBank
ZINC
PDB chain5yof Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5yof Structural Insights into the Inhibition of Zika Virus NS2B-NS3 Protease by a Small-Molecule Inhibitor
Resolution1.51 Å
Binding residue
(original residue number in PDB)
G82 D83
Binding residue
(residue number reindexed from 1)
G33 D34
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.82,IC50=1.5uM
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:5yof, PDBe:5yof, PDBj:5yof
PDBsum5yof
PubMed29526431
UniProtQ32ZE1|POLG_ZIKV Genome polyprotein

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