Structure of PDB 5k8u Chain A Binding Site BS01

Receptor Information

>5k8u Chain A (length=442) Species: 64320 (Zika virus)

ETPVECFEPSMLKKKQLTVLDLHPGAGKTRRVLPEIVREAIKTRLRTVIL
APTRVVAAEMEEALRGLPVRYMTTSGTEIVDLMCHATFTSRLLQPIRVPN
YNLYIMDEAHFTDPSSIAARGYISTRVEMGEAAAIFMTATPPGTRDAFPD
SNSPIMDTEVEVPERAWSSGFDWVTDHSGKTVWFVPSVRNGNEIAACLTK
AGKRVIQLSRKTFETEFQKTKHQEWDFVVTTDISEMGANFKADRVIDSRR
CLKPVILDGERVILAGPMPVTHASAAQRRGRIGRNPNKPGDEYLYGGGCA
ETDEDHAHWLEARMLLDNIYLQDGLIASLYRPEADKVAAIEGEFKLRTEQ
RKTFVELMKRGDLPVWLAYQVASAGITYTDRRWCFDGTTNNTIMEDSVPA
EVWTRHGEKRVLKPRWMDARVCSDHAALKSFKEFAAGKRAAA

Ligand information

• Ligand ID: ADP
• InChI: InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
• InChIKey: XTWYTFMLZFPYCI-KQYNXXCUSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
  CACTVS 3.341: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
  ACDLabs 10.04: O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
  CACTVS 3.341: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
• Formula: C10 H15 N5 O10 P2
• Name: ADENOSINE-5'-DIPHOSPHATE
• ChEMBL: CHEMBL14830
• DrugBank: DB16833
• ZINC: ZINC000012360703
• PDB chain: 5k8u Chain A Residue 701

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5k8u Molecular mechanism of divalent-metal-induced activation of NS3 helicase and insights into Zika virus inhibitor design.
• Resolution: 1.601 Å
• Binding residue (original residue number in PDB): G197 G199 K200 T201 R202 R462
• Binding residue (residue number reindexed from 1): G25 G27 K28 T29 R30 R284
• Annotation score: 5

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:0004386 helicase activity
• GO:0005524 ATP binding

External links

• PDB: RCSB:5k8u, PDBe:5k8u, PDBj:5k8u
• PDBsum: 5k8u
• PubMed: 27915293
• UniProt: A0A146CJG7