Structure of PDB 6izx Chain A Binding Site BS01

Receptor Information

>6izx Chain A (length=581) Species: 11060 (dengue virus type 2)

IPNLDIIGKRIEKIKQEHETSWHYDQDHPYKTWAYHGSYETKQTGSASSM
VNGVVRLLTKPWDVVPMVTQMAMTDTTPFGQQRVFKEKVDTRTQEPKEGT
KKLMKITAEWLWKELGKKKTPRMCTREEFTRKVRSNAALGAIKWKSAREA
VEDSRFWELVDKERNLHLEGKCETCVYNMMAIWYMWLGARFLEFEALGFL
NEDHWFSRENSLSGVEGEGLHKLGYILRDVSKKEGGAMYADDTAGWDTRI
TLEDLKNEEMVTNHMEGEHKKLAEAIFKLTYQNKVVRVQRPTPRGTVMDI
ISRRDQRGSVGTYGLNTFTNMEAQLIRQMEGEGVFKSIQHLTVTEEIAVQ
NWLARVGRERLSRMAISGDDCVVKPLDDRFASALTALNDMGKVRKDIQQW
EPSRGWNDWTQVPFCSHHFHELIMKDGRVLVVPCRNQDELIGRARISQGA
GWSLRETACLGKSYAQMWSLMYFHRRDLRLAANAICSAVPSHWVPTSHEW
MTTEDMLTVWNRVWIQENPWMEDKTPVESWEEIPYLGKREDQGSLIGLTS
RATWAKNIQTAINQVRSLIGNEEYTDYMPSM

Ligand information

• Ligand ID: ZN
• InChI: InChI=1S/Zn/q+2
• InChIKey: PTFCDOFLOPIGGS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Zn++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Zn+2]
• Formula: Zn
• Name: ZINC ION
• ChEMBL: CHEMBL1236970
• DrugBank: DB14532
• PDB chain: 6izx Chain A Residue 901

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6izx Discovery of a small molecule inhibitor targeting dengue virus NS5 RNA-dependent RNA polymerase.
• Resolution: 2.43 Å
• Binding residue (original residue number in PDB): E438 H442 C447 C450
• Binding residue (residue number reindexed from 1): E163 H167 C172 C175
• Annotation score: 1

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:0003968 RNA-dependent RNA polymerase activity
• GO:0005524 ATP binding

Biological Process

• GO:0039694 viral RNA genome replication

External links

• PDB: RCSB:6izx, PDBe:6izx, PDBj:6izx
• PDBsum: 6izx
• PubMed: 31738758
• UniProt: P14340|POLG_DEN2N Genome polyprotein