Structure of PDB 5e0i Chain D Binding Site BS01
Receptor Information
>5e0i Chain D (length=145) Species:
10419
(Hepatitis B virus subtype adyw) [
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MDIDPYKEFGATVELLSFLPSDFFPSVRDLLDTAAALYRDALESPEHCSP
HHTALRQAILCWGDLMTLATWVSRDLVVSYVNTNVGLKFRQLLWFHISCL
TFGRETVLEYLVSFGVWIRTPPAARPPNAPILSTLPETTVENLYF
Ligand information
Ligand ID
5J6
InChI
InChI=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
InChIKey
RVCJKGYMRDZTJU-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.9.2
COC(=O)c1c(nc(nc1c2ccc(cc2Br)F)c3nccs3)CN4CCOCC4
ACDLabs 12.01
Fc1cc(Br)c(cc1)c3nc(c2sccn2)nc(c3C(OC)=O)CN4CCOCC4
CACTVS 3.385
COC(=O)c1c(CN2CCOCC2)nc(nc1c3ccc(F)cc3Br)c4sccn4
Formula
C20 H18 Br F N4 O3 S
Name
methyl 4-(2-bromo-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)pyrimidine-5-carboxylate;
NVR10-001E2
ChEMBL
DrugBank
ZINC
ZINC000263620999
PDB chain
5e0i Chain D Residue 500 [
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Receptor-Ligand Complex Structure
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PDB
5e0i
High-resolution crystal structure of a hepatitis B virus replication inhibitor bound to the viral core protein.
Resolution
1.95 Å
Binding residue
(original residue number in PDB)
F23 P25 L30 T33 W102 I105 F110 Y118 L140
Binding residue
(residue number reindexed from 1)
F23 P25 L30 T33 W94 I97 F102 Y110 L132
Annotation score
1
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
PDBsum
5e0i
PubMed
26598693
UniProt
P03147
|CAPSD_HBVD1 Capsid protein (Gene Name=C)
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