Structure of PDB 7nxu Chain A Binding Site BS02

Receptor Information
>7nxu Chain A (length=427) Species: 11084 (Tick-borne encephalitis virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQAVVGTGWTSKGQITVLDMHPGSGKTHRVLPELIRQCIDRRLRTLVLAP
TRVVLKEMERALNGKRVRFHSGAIVDVMCHATYVNRRLLGRQNWEVAIMD
EAHWTDPHSIAARGHLYTLAKENKCALVLMTATPPGKSEPFPESNGAITS
EERQIPDGEWRDGFDWITEYEGRTAWFVPSIAKGGAIARTLRQKGKSVIC
LNSKTFEKDYSRVRDEKPDFVVTTDISEMGANLDVSRVIDGRTNIKPEEV
DGKVELTGTRRVTTASAAQRRGRVGRQDGRTDEYIYSGQCDDDDSGLVQW
KEAQILLDNITPVATFYGPEQDKMPEVAGHFRLTEEKRKHFRHLLTHCDF
TPWLAWHVAANVSSVTDRSWTWEGPEANAVDEASGDLVTFRSPNGAERTL
RPVWKDARMFKEGRDIKEFVAYASGRR
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 chain7nxu 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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PDB7nxu Mechanistic insight into the RNA-stimulated ATPase activity of tick-borne encephalitis virus helicase.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		P201 G202 S203 G204 K205 T206 H207 R466
Binding residue
(residue number reindexed from 1)		P22 G23 S24 G25 K26 T27 H28 R276
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:7nxu, PDBe:7nxu, PDBj:7nxu
PDBsum7nxu
PubMed35987382
UniProtP14336|POLG_TBEVW Genome polyprotein

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