Structure of PDB 5wre Chain D Binding Site BS01

Receptor Information

>5wre Chain D (length=150) Species: 10407 (Hepatitis B virus)

MDIDPYKEFGATVELLSFLPSDFFPSVRDLLDTAAALYRDALESPEHCSP
HHTALRQAILCWGDLMTLATWVGTNLEDPASRDLVVSYVNTNVGLKFRQL
LWFHISCLTFGRETVLEYLVSFGVWIRTPPAARPPNAPILSTLPENLYFQ

Ligand information

• Ligand ID: 7TL
• InChI: InChI=1S/C21H18ClF3N4O4S/c1-33-20(32)15-13(8-29-9-21(24,25)7-14(29)19(30)31)27-17(18-26-4-5-34-18)28-16(15)11-3-2-10(23)6-12(11)22/h2-6,14,16H,7-9H2,1H3,(H,27,28)(H,30,31)/t14-,16-/m0/s1
• InChIKey: PEWCUEKNYZSVSW-HOCLYGCPSA-N
• SMILES:
  CACTVS 3.385: COC(=O)C1=C(CN2CC(F)(F)C[CH]2C(O)=O)NC(=N[CH]1c3ccc(F)cc3Cl)c4sccn4
  CACTVS 3.385: COC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(O)=O)NC(=N[C@H]1c3ccc(F)cc3Cl)c4sccn4
  OpenEye OEToolkits 2.0.6: COC(=O)C1=C(NC(=N[C@H]1c2ccc(cc2Cl)F)c3nccs3)CN4CC(C[C@H]4C(=O)O)(F)F
  OpenEye OEToolkits 2.0.6: COC(=O)C1=C(NC(=NC1c2ccc(cc2Cl)F)c3nccs3)CN4CC(CC4C(=O)O)(F)F
• Formula: C21 H18 Cl F3 N4 O4 S
• Name: (2S)-1-[[(4R)-4-(2-chloranyl-4-fluoranyl-phenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-bis(fluoranyl)pyrrolidine-2-carboxylic acid
• ChEMBL: CHEMBL4446995
• ZINC: ZINC000215332403
• PDB chain: 5wre Chain D Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5wre Heteroaryldihydropyrimidine (HAP) and Sulfamoylbenzamide (SBA) Inhibit Hepatitis B Virus Replication by Different Molecular Mechanisms.
• Resolution: 1.946 Å
• Binding residue (original residue number in PDB): F23 P25 L30 T33 W102 I105 F110 Y118 I139 L140 S141
• Binding residue (residue number reindexed from 1): F23 P25 L30 T33 W102 I105 F110 Y118 I139 L140 S141
• Annotation score: 1
• Binding affinity: MOAD: ic50=0.39uM

Gene Ontology

Molecular Function

• GO:0005198 structural molecule activity

External links

• PDB: RCSB:5wre, PDBe:5wre, PDBj:5wre
• PDBsum: 5wre
• PubMed: 28205569
• UniProt: L7R9I1