Structure of PDB 5t2p Chain E Binding Site BS02

Receptor Information
>5t2p Chain E (length=150) Species: 10407 (Hepatitis B virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDIDPYKEFGATVELLSFLPSDFFPSVRDLLDTAAALYRDALESPEHCSP
HHTALRQAILCWGDLMTLATWVGTNLEDPASRDLVVSYVNTNVGLKFRQL
LWFHISCLTFGRETVLEYLVSFGVWIRTPPAARPPNAPILSTLVENLYFQ
Ligand information
Ligand IDK89
InChIInChI=1S/C18H16F4N2O4S/c19-13-2-1-10(18(26)23-11-8-14(20)17(22)15(21)9-11)7-16(13)29(27,28)24-5-3-12(25)4-6-24/h1-2,7-9,12,25H,3-6H2,(H,23,26)
InChIKeyKKMFSVNFPUPGCA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1cc(c(cc1C(=O)Nc2cc(c(c(c2)F)F)F)S(=O)(=O)N3CCC(CC3)O)F
CACTVS 3.385OC1CCN(CC1)[S](=O)(=O)c2cc(ccc2F)C(=O)Nc3cc(F)c(F)c(F)c3
FormulaC18 H16 F4 N2 O4 S
Name4-fluoranyl-3-(4-oxidanylpiperidin-1-yl)sulfonyl-~{N}-[3,4,5-tris(fluoranyl)phenyl]benzamide
ChEMBLCHEMBL4533071
DrugBank
ZINC
PDB chain5t2p Chain E Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5t2p Heteroaryldihydropyrimidine (HAP) and Sulfamoylbenzamide (SBA) Inhibit Hepatitis B Virus Replication by Different Molecular Mechanisms.
Resolution1.693 Å
Binding residue
(original residue number in PDB)		P25 L30 T33 W102 I105 F110 Y118 I139 L140
Binding residue
(residue number reindexed from 1)		P25 L30 T33 W102 I105 F110 Y118 I139 L140
Annotation score1
Binding affinityMOAD: ic50=1.9uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005198 structural molecule activity

View graph for
Molecular Function
External links
PDB RCSB:5t2p, PDBe:5t2p, PDBj:5t2p
PDBsum5t2p
PubMed28205569
UniProtL7R9I1

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