Structure of PDB 4g93 Chain C Binding Site BS01

Receptor Information

>4g93 Chain C (length=139) Species: 10419 (Hepatitis B virus subtype adyw)

MDIDPYKEFGATVELLSFLPSDFFPSVRDLLDTAAALYRDALESPEHASP
HHTALRQAILAWGDLMTLATWVGTNLEDPASRDLVVSYVNTNVGLKFRQL
LWFHISALTFGRETVLEYLVSFGVWIRTPPAYRPPNAPI

Ligand information

• Ligand ID: 0YP
• InChI: InChI=1S/C22H22BrN3O5/c1-31-18-8-4-3-7-17(18)19(23)20(22(28)25-13-5-2-6-14-25)24-21(27)15-9-11-16(12-10-15)26(29)30/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,24,27)
• InChIKey: OQIUTYABZMBBME-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: O=C(\C(=C(\Br)c1ccccc1OC)NC(=O)c2ccc([N+]([O-])=O)cc2)N3CCCCC3
  CACTVS 3.385: COc1ccccc1C(Br)=C(NC(=O)c2ccc(cc2)[N+]([O-])=O)C(=O)N3CCCCC3
  CACTVS 3.385: COc1ccccc1\C(Br)=C(\NC(=O)c2ccc(cc2)[N+]([O-])=O)C(=O)N3CCCCC3
  OpenEye OEToolkits 1.7.6: COc1ccccc1C(=C(C(=O)N2CCCCC2)NC(=O)c3ccc(cc3)[N+](=O)[O-])Br
• Formula: C22 H22 Br N3 O5
• Name: N-[(1E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-(piperidin-1-yl)prop-1-en-2-yl]-4-nitrobenzamide
• PDB chain: 4g93 Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4g93 Assembly-directed antivirals differentially bind quasiequivalent pockets to modify hepatitis B virus capsid tertiary and quaternary structure.
• Resolution: 4.2 Å
• Binding residue (original residue number in PDB): R127 T128
• Binding residue (residue number reindexed from 1): R127 T128
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=3.52,Kd=300uM

Gene Ontology

Molecular Function

• GO:0005198 structural molecule activity

External links

• PDB: RCSB:4g93, PDBe:4g93, PDBj:4g93
• PDBsum: 4g93
• PubMed: 23871485
• UniProt: P03147|CAPSD_HBVD1 Capsid protein (Gene Name=C)