Structure of PDB 5h6v Chain B Binding Site BS01

Receptor Information

>5h6v Chain B (length=155) Species: 64320 (Zika virus)

ETTDGVYRVMTRKLLGSTQVGVGVMQEGVFHTMWHVTKGAALRSGEGRLD
PYWGDVKQDLVSYCGPWKLDAAWDGLSEVQLLAVPPGERAKNIQTLPGIF
KTKDGDIGAVALDYPAGTSGSPILDKCGRVIGLYGNGVVIKNGSYVSAIT
QGKRE

Ligand information

• Ligand ID: 7HS
• InChI: InChI=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
• InChIKey: VZSVGUHOHBMCOO-RYUDHWBXSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: [H]/N=C(\N)/NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)C
  CACTVS 3.385: CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C=O
  CACTVS 3.385: CC(=O)N[CH](CCCCN)C(=O)N[CH](CCCNC(N)=N)C=O
  OpenEye OEToolkits 2.0.6: CC(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C=O
• Formula: C14 H28 N6 O3
• Name: (S)-2-acetamido-6-amino-N-((S)-5-guanidino-1-oxopentan-2-yl)hexanamide
• ChEMBL: CHEMBL4542342
• PDB chain: 5h6v Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5h6v Structural Dynamics of Zika Virus NS2B-NS3 Protease Binding to Dipeptide Inhibitors
• Resolution: 2.422 Å
• Binding residue (original residue number in PDB): H51 D129 Y130 S135 G151 N152 G153 Y161
• Binding residue (residue number reindexed from 1): H35 D113 Y114 S119 G135 N136 G137 Y145
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=6.68,IC50=208nM

Enzymatic activity

• Enzyme Commision number: 3.4.21.91: flavivirin.
  3.6.1.15: nucleoside-triphosphate phosphatase.
  3.6.4.13: RNA helicase.

Gene Ontology

Molecular Function

• GO:0003723 RNA binding
• GO:0003724 RNA helicase activity
• GO:0005524 ATP binding

External links

• PDB: RCSB:5h6v, PDBe:5h6v, PDBj:5h6v
• PDBsum: 5h6v
• PubMed: 28689970
• UniProt: H8XX12