Structure of PDB 5e0i Chain E Binding Site BS02

Receptor Information

>5e0i Chain E (length=144) Species: 10419 (Hepatitis B virus subtype adyw)

SMDIDPYKEFGATVELLSFLPSDFFPSVRDLLDTAAALYRDALESPEHCS
PHHTALRQAILCWGDLMTLATWRDLVVSYVNTNVGLKFRQLLWFHISCLT
FGRETVLEYLVSFGVWIRTPPAARPPNAPILSTLPETTVENLYF

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:
  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
• ZINC: ZINC000263620999
• PDB chain: 5e0i Chain E Residue 500

Receptor-Ligand Complex Structure

Structure summary

• 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): F24 P26 L31 T34 W93 I96 F101 Y109 L131
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0005198 structural molecule activity

External links

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