Structure of PDB 5t2p Chain A Binding Site BS02

Receptor Information
>5t2p Chain A (length=148) Species: 10407 (Hepatitis B virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDIDPYKEFGATVELLSFLPSDFFPSVRDLLDTAAALYRDALESPEHCSP
HHTALRQAILCWGDLMTLATWVGTNLEDPASRDLVVSYVNTNVGLKFRQL
LWFHISCLTFGRETVLEYLVSFGVWIRTPPAARPPNAPILSVENLYFQ
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 F 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)		V124 W125 T128 P134
Binding residue
(residue number reindexed from 1)		V124 W125 T128 P134
Annotation score1
Binding affinityMOAD: ic50=1.9uM
PDBbind-CN: -logKd/Ki=5.72,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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