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Receptor Information

>5e0i Chain A (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 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

PDB chain

5e0i Chain F Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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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)	V124 T128 A132 P134
Binding residue (residue number reindexed from 1)	V125 T129 A133 P135
Annotation score	1

Enzyme Commision number

	Molecular Function
GO:0005198	structural molecule activity

PDB	RCSB:5e0i, PDBe:5e0i, PDBj:5e0i
PDBsum	5e0i
PubMed	26598693
UniProt	P03147\|CAPSD_HBVD1 Capsid protein (Gene Name=C)

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Structure of PDB 5e0i Chain A Binding Site BS02