Structure of PDB 6j10 Chain F Binding Site BS01

Receptor Information
>6j10 Chain F (length=141) Species: 10419 (Hepatitis B virus subtype adyw) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDIDPYKEFGATVELLSFLPSDFFPSVRDLLDTAAALYRDALESPEHCSP
HHTALRQAILCWGDLMTLATWVGTNLEDPASRDLVVSYVNTNVGLKFRQL
LWFHISCLTFGRETVLEYLVSFGVWIRTPPAARPPNAPILS
Ligand information
Ligand IDB4O
InChIInChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3
InChIKeySCKYRAXSEDYPSA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1=CC(=O)N(O)C(=C1)C2CCCCC2
OpenEye OEToolkits 2.0.6CC1=CC(=O)N(C(=C1)C2CCCCC2)O
FormulaC12 H17 N O2
Name6-cyclohexyl-4-methyl-1-oxidanyl-pyridin-2-one
ChEMBLCHEMBL1413
DrugBankDB01188
ZINCZINC000000001145
PDB chain6j10 Chain F Residue 801 [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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PDB6j10 Ciclopirox inhibits Hepatitis B Virus secretion by blocking capsid assembly.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L19 F23 F24 P25 W102 Y118 F122
Binding residue
(residue number reindexed from 1)		L19 F23 F24 P25 W102 Y118 F122
Annotation score1
Binding affinityMOAD: Kd=445nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005198 structural molecule activity

View graph for
Molecular Function
External links
PDB RCSB:6j10, PDBe:6j10, PDBj:6j10
PDBsum6j10
PubMed31097716
UniProtP03147|CAPSD_HBVD1 Capsid protein (Gene Name=C)

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