Structure of PDB 8khu Chain E Binding Site BS01

Receptor Information

>8khu Chain E (length=142) Species: 10410 (Hepatitis B virus adw/991)

MDIDPYKEFGATVELLSFLPSDFFPSVRDLLDTAAALYRDALESPEHCSP
HHTALRQAILCWGDLMTLATWVGTNLEDPASRDLVVSYVNTNVGLKFRQL
LWFHISCLTFGRETVLEYLVSFGVWIRTPPAARPPNAPILST

Ligand information

• Ligand ID: VX0
• InChI: InChI=1S/C19H20F3N5O2/c1-10-11(2)27-16(15(8-23-27)25-5-3-4-17(25)28)9-26(10)19(29)24-12-6-13(20)18(22)14(21)7-12/h6-8,10-11H,3-5,9H2,1-2H3,(H,24,29)
• InChIKey: SUOFMBIUXLAFSN-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: C[CH]1[CH](C)n2ncc(N3CCCC3=O)c2CN1C(=O)Nc4cc(F)c(F)c(F)c4
  OpenEye OEToolkits 2.0.7: C[C@@H]1[C@@H](N(Cc2n1ncc2N3CCCC3=O)C(=O)Nc4cc(c(c(c4)F)F)F)C
  OpenEye OEToolkits 2.0.7: CC1C(N(Cc2n1ncc2N3CCCC3=O)C(=O)Nc4cc(c(c(c4)F)F)F)C
  CACTVS 3.385: C[C@H]1[C@@H](C)n2ncc(N3CCCC3=O)c2CN1C(=O)Nc4cc(F)c(F)c(F)c4
• Formula: C19 H20 F3 N5 O2
• Name: (6~{S},7~{R})-6,7-dimethyl-3-(2-oxidanylidenepyrrolidin-1-yl)-~{N}-[3,4,5-tris(fluoranyl)phenyl]-6,7-dihydro-4~{H}-pyrazolo[1,5-a]pyrazine-5-carboxamide
• PDB chain: 8khu Chain D Residue 202

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8khu Discovery of 4,5,6,7-Tetrahydropyrazolo[1.5-a]pyrizine Derivatives as Core Protein Allosteric Modulators (CpAMs) for the Inhibition of Hepatitis B Virus.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): V124 W125 T128 A132 P134
• Binding residue (residue number reindexed from 1): V124 W125 T128 A132 P134
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0005198 structural molecule activity

External links

• PDB: RCSB:8khu, PDBe:8khu, PDBj:8khu
• PDBsum: 8khu
• PubMed: 37801325
• UniProt: P03147|CAPSD_HBVD1 Capsid protein (Gene Name=C)