Structure of PDB 5e0i Chain B Binding Site BS01

Receptor Information
>5e0i Chain B (length=154) Species: 10419 (Hepatitis B virus subtype adyw) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMDIDPYKEFGATVELLSFLPSDFFPSVRDLLDTAAALYRDALESPEHCS
PHHTALRQAILCWGDLMTLATWVGTNLEDPASRDLVVSYVNTNVGLKFRQ
LLWFHISCLTFGRETVLEYLVSFGVWIRTPPAARPPNAPILSTLPETTVE
NLYF
Ligand information
Ligand ID5J6
InChIInChI=1S/C20H18BrFN4O3S/c1-28-20(27)16-15(11-26-5-7-29-8-6-26)24-18(19-23-4-9-30-19)25-17(16)13-3-2-12(22)10-14(13)21/h2-4,9-10H,5-8,11H2,1H3
InChIKeyRVCJKGYMRDZTJU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2COC(=O)c1c(nc(nc1c2ccc(cc2Br)F)c3nccs3)CN4CCOCC4
ACDLabs 12.01Fc1cc(Br)c(cc1)c3nc(c2sccn2)nc(c3C(OC)=O)CN4CCOCC4
CACTVS 3.385COC(=O)c1c(CN2CCOCC2)nc(nc1c3ccc(F)cc3Br)c4sccn4
FormulaC20 H18 Br F N4 O3 S
Namemethyl 4-(2-bromo-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)pyrimidine-5-carboxylate;
NVR10-001E2
ChEMBL
DrugBank
ZINCZINC000263620999
PDB chain5e0i Chain B Residue 500 [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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PDB5e0i High-resolution crystal structure of a hepatitis B virus replication inhibitor bound to the viral core protein.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		F23 P25 D29 L30 T33 W102 I105 T109 F110 Y118 L140
Binding residue
(residue number reindexed from 1)		F24 P26 D30 L31 T34 W103 I106 T110 F111 Y119 L141
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:5e0i, PDBe:5e0i, PDBj:5e0i
PDBsum5e0i
PubMed26598693
UniProtP03147|CAPSD_HBVD1 Capsid protein (Gene Name=C)

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