Structure of PDB 6vg5 Chain A Binding Site BS01

Receptor Information

>6vg5 Chain A (length=81) Species: 11060 (dengue virus type 2)

MNRVSTVQQLTKRFSLGMLQGRGPLKLFMALVAFLRFLTIPPTAGILKRW
GTIKKSKAINVLRGFRKEIGRMLNILNRRRR

Ligand information

• Ligand ID: QWY
• InChI: InChI=1S/C21H19N5OS2/c22-16-14-11-13-9-5-2-6-10-15(13)23-20(14)28-17(16)18(27)24-21-26-25-19(29-21)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10,22H2,(H,24,26,27)
• InChIKey: FGRXYHXHXBKKAK-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1ccc(cc1)c2nnc(s2)NC(=O)c3c(c4cc5c(nc4s3)CCCCC5)N
  CACTVS 3.385: Nc1c(sc2nc3CCCCCc3cc12)C(=O)Nc4sc(nn4)c5ccccc5
  ACDLabs 12.01: c1ccccc1c2sc(nn2)NC(=O)c5sc3c(cc4c(n3)CCCCC4)c5N
• Formula: C21 H19 N5 O S2
• Name: 3-amino-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridine-2-carboxamide
• ChEMBL: CHEMBL4516506
• ZINC: ZINC000009992869
• PDB chain: 6vg5 Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6vg5 A cocrystal structure of dengue capsid protein in complex of inhibitor.
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): T30 F33
• Binding residue (residue number reindexed from 1): T11 F14
• 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:0005198 structural molecule activity

Cellular Component

• GO:0019028 viral capsid

External links

• PDB: RCSB:6vg5, PDBe:6vg5, PDBj:6vg5
• PDBsum: 6vg5
• PubMed: 32669438
• UniProt: P07564|POLG_DEN2J Genome polyprotein