Structure of PDB 8gbu Chain E Binding Site BS02

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 502 [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)		P25 L30 T33 W102 I105 S106 Y118 I139 L140 L143
Binding residue
(residue number reindexed from 1)		P26 L31 T34 W101 I104 S105 Y117 I138 L139 L142
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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