Structure of PDB 8gih Chain F Binding Site BS01

Receptor Information

>8gih Chain F (length=137) Species: 10407 (Hepatitis B virus)

SMDIDPYKEFGATVELLSFLPSDFFPSVRDLLDTAAALYRDALESPEHCS
PHHTALRQAILCWGDLMTLATWVGTNLDLVVSYVNTNVGLKFRQLLWFHI
SCLTFGRETVLEYLVSFGVWIRTPPAARPPNAPILST

Ligand information

• Ligand ID: ZMH
• InChI: InChI=1S/C18H18BrF2N5O2/c1-24-7-10(20)8-26-16(17(24)27)12-9-25(5-4-15(12)23-26)18(28)22-11-2-3-14(21)13(19)6-11/h2-3,6,10H,4-5,7-9H2,1H3,(H,22,28)/t10-/m1/s1
• InChIKey: HKVGNSIAARSCKF-SNVBAGLBSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CN1CC(Cn2c(c3c(n2)CCN(C3)C(=O)Nc4ccc(c(c4)Br)F)C1=O)F
  OpenEye OEToolkits 2.0.7: CN1C[C@H](Cn2c(c3c(n2)CCN(C3)C(=O)Nc4ccc(c(c4)Br)F)C1=O)F
  ACDLabs 12.01: Fc1ccc(cc1Br)NC(=O)N1Cc2c3C(=O)N(C)CC(F)Cn3nc2CC1
  CACTVS 3.385: CN1C[CH](F)Cn2nc3CCN(Cc3c2C1=O)C(=O)Nc4ccc(F)c(Br)c4
  CACTVS 3.385: CN1C[C@@H](F)Cn2nc3CCN(Cc3c2C1=O)C(=O)Nc4ccc(F)c(Br)c4
• Formula: C18 H18 Br F2 N5 O2
• Name: (6S,8R)-N-(3-bromo-4-fluorophenyl)-8-fluoro-10-methyl-11-oxo-1,3,4,7,8,9,10,11-octahydro-2H-pyrido[4',3':3,4]pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• PDB chain: 8gih Chain F Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8gih Diazepinone HBV capsid assembly modulators.
• Resolution: 2.65 Å
• Binding residue (original residue number in PDB): P25 L30 T33 W102 I105 Y118 L140
• Binding residue (residue number reindexed from 1): P26 L31 T34 W97 I100 Y113 L135
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0005198 structural molecule activity

External links

• PDB: RCSB:8gih, PDBe:8gih, PDBj:8gih
• PDBsum: 8gih
• PubMed: 35644301
• UniProt: L7R9I1