Structure of PDB 5gmz Chain E Binding Site BS01

Receptor Information

>5gmz Chain E (length=143) Species: 10407 (Hepatitis B virus)

MDIDPYKEFGATVELLSFLPSDFFPSVRDLLDTAAALYRDALESPEHCSP
HHTALRQAILCWGDLMTLATWVGTNLEDPASRDLVVSYVNTNVGLKFRQL
LWFHISCLTFGRETVLEYLVSFGVWIRTPPAARPPNAPILSTL

Ligand information

• Ligand ID: 6XU
• InChI: InChI=1S/C22H21F3N4O4S/c1-21(12-3-5-13(23)6-4-12)16(20(32)33-2)14(27-17(28-21)18-26-7-8-34-18)10-29-11-22(24,25)9-15(29)19(30)31/h3-8,15H,9-11H2,1-2H3,(H,27,28)(H,30,31)/t15-,21-/m0/s1
• InChIKey: ZUNJWALIUFZGCH-BTYIYWSLSA-N
• SMILES:
  OpenEye OEToolkits 2.0.5: CC1(C(=C(NC(=N1)c2nccs2)CN3CC(CC3C(=O)O)(F)F)C(=O)OC)c4ccc(cc4)F
  CACTVS 3.385: COC(=O)C1=C(CN2CC(F)(F)C[CH]2C(O)=O)NC(=N[C]1(C)c3ccc(F)cc3)c4sccn4
  OpenEye OEToolkits 2.0.5: C[C@@]1(C(=C(NC(=N1)c2nccs2)CN3CC(C[C@H]3C(=O)O)(F)F)C(=O)OC)c4ccc(cc4)F
  CACTVS 3.385: COC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(O)=O)NC(=N[C@@]1(C)c3ccc(F)cc3)c4sccn4
• Formula: C22 H21 F3 N4 O4 S
• Name: (2S)-4,4-difluoro-1-[[(4S)-4-(4-fluorophenyl)-5-methoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid
• ChEMBL: CHEMBL4541225
• ZINC: ZINC000204999199
• PDB chain: 5gmz Chain D Residue 204

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5gmz Design and Synthesis of Orally Bioavailable 4-Methyl Heteroaryldihydropyrimidine Based Hepatitis B Virus (HBV) Capsid Inhibitors
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): V124 W125 T128 A132 R133 P134
• Binding residue (residue number reindexed from 1): V124 W125 T128 A132 R133 P134
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0005198 structural molecule activity

External links

• PDB: RCSB:5gmz, PDBe:5gmz, PDBj:5gmz
• PDBsum: 5gmz
• PubMed: 27458651
• UniProt: P03147|CAPSD_HBVD1 Capsid protein (Gene Name=C)