Structure of PDB 6s0j Chain A Binding Site BS02

Receptor Information
>6s0j Chain A (length=433) Species: 64320 (Zika virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHHHMLKKKQLTVLDLHPGAGKTRRVLPEIVREAIKTRLRTVILAPTR
VVAAEMEEALRGLPVRYMTTTEIVDLMCHATFTSRLLQPIRVPNYNLYIM
DEAHFTDPSSIAARGYISTRVEMGEAAAIFMTATPPGTRDAFPDSNSPIM
DTEVEVPERAWSSGFDWVTDYSGKTVWFVPSVRNGNEIAACLTKAGKRVI
QLSRKTFETEFQKTKHQEWDFVVTTDISEMGANFKADRVIDSRRCLKPVI
LDGERVILAGPMPVTHASAAQRRGRIGRNPNKPGDEYLYGGGCAETDEDH
AHWLEARMLLDNIYLQDGLIASLYRPEADKVAAIEGEFKLRTEQRKTFVE
LMKRGDLPVWLAYQVASAGITYTDRRWCFDGTTNNTIMEDSVPAEVWTRH
GEKRVLKPRWMDARVCSDHAALKSFKEFAAGKR
Ligand information
Ligand IDADP
InChIInChI=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
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(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 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain6s0j Chain A Residue 703 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6s0j New MFx transition state analog reveals the molecular mechanism of ATP hydrolysis by the Zika virus NS3 helicase
Resolution1.5 Å
Binding residue
(original residue number in PDB)		G197 G199 K200 T201 R202 N417 R462
Binding residue
(residue number reindexed from 1)		G21 G23 K24 T25 R26 N233 R278
Annotation score5
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:0004386 helicase activity
GO:0005524 ATP binding

View graph for
Molecular Function
External links
PDB RCSB:6s0j, PDBe:6s0j, PDBj:6s0j
PDBsum6s0j
PubMed33717640
UniProtA0A024B7W1|POLG_ZIKVF Genome polyprotein

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