Structure of PDB 8gbu Chain E Binding Site BS01

Receptor Information
>8gbu Chain E (length=143) Species: 10407 (Hepatitis B virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMDIDPYKEFGATVELLSFLPSDFFPSVRDLLDTAAALYRDALESPEHCS
PHHTALRQAILCWGDLMTLATWVGTNLEDPRDLVVSYVNTNVGLKFRQLL
WFHISCLTFGRETVLEYLVSFGVWIRTPPAARPPNAPILSTLP
Ligand information
Ligand IDYWE
InChIInChI=1S/C21H18ClF2N5O3/c1-29-10-25-18(28-29)9-32-21(31)27-17-7-4-12-13(3-6-16(24)19(12)17)20(30)26-11-2-5-15(23)14(22)8-11/h2-3,5-6,8,10,17H,4,7,9H2,1H3,(H,26,30)(H,27,31)/t17-/m0/s1
InChIKeyDMJDVZSGLNPLSS-KRWDZBQOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1cnc(n1)COC(=O)NC2CCc3c2c(ccc3C(=O)Nc4ccc(c(c4)Cl)F)F
CACTVS 3.385Cn1cnc(COC(=O)N[CH]2CCc3c(ccc(F)c23)C(=O)Nc4ccc(F)c(Cl)c4)n1
OpenEye OEToolkits 2.0.7Cn1cnc(n1)COC(=O)N[C@H]2CCc3c2c(ccc3C(=O)Nc4ccc(c(c4)Cl)F)F
CACTVS 3.385Cn1cnc(COC(=O)N[C@H]2CCc3c(ccc(F)c23)C(=O)Nc4ccc(F)c(Cl)c4)n1
ACDLabs 12.01Cn1cnc(COC(=O)NC2CCc3c(ccc(F)c32)C(=O)Nc2ccc(F)c(Cl)c2)n1
FormulaC21 H18 Cl F2 N5 O3
Name(1-methyl-1H-1,2,4-triazol-3-yl)methyl {(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl}carbamate
ChEMBLCHEMBL5184427
DrugBank
ZINC
PDB chain8gbu Chain E Residue 501 [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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PDB8gbu Design, synthesis, and structure-activity relationship of a bicyclic HBV capsid assembly modulator chemotype leading to the identification of clinical candidate AB-506.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		T128 P134
Binding residue
(residue number reindexed from 1)		T127 P133
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005198 structural molecule activity

View graph for
Molecular Function
External links
PDB RCSB:8gbu, PDBe:8gbu, PDBj:8gbu
PDBsum8gbu
PubMed37633618
UniProtP03147|CAPSD_HBVD1 Capsid protein (Gene Name=C)

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