Structure of PDB 8fpe Chain A Binding Site BS01

Receptor Information
>8fpe Chain A (length=275) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLTEEQRMMIRELMDAQMKTFDTTFSHFKNFRLPGVAAKWSQVRKDLCSL
KVSLQLRGEDGSVWNYKPPADSGGKEIFSLLPHMADMSTYMFKGIISFAK
VISYFRDLPIEDQISLLKGAAFELCQLRFNTVFNAETGTWECGRLSYCLE
DTAGGFQQLLLEPMLKFHYMLKKLQLHEEEYVLMQAISLFSPDRPGVLQH
RVVDQLQEQFAITLKSYIECNRPQPAHRFLFLKIMAMLTELRSINAQHTQ
RLLRIQDIHPFATPLMQELFGITGS
Ligand information
Ligand IDY5B
InChIInChI=1S/C28H21F6NO3S/c29-27(30,31)26(36,28(32,33)34)23-15-17-24(18-16-23)35(39(37,38)25-9-5-2-6-10-25)19-20-11-13-22(14-12-20)21-7-3-1-4-8-21/h1-18,36H,19H2
InChIKeyQNAWYCWKQPMYME-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(c1ccc(cc1)N(Cc2ccc(cc2)c3ccccc3)[S](=O)(=O)c4ccccc4)(C(F)(F)F)C(F)(F)F
ACDLabs 12.01O=S(=O)(N(Cc1ccc(cc1)c1ccccc1)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)c1ccccc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(cc2)CN(c3ccc(cc3)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c4ccccc4
FormulaC28 H21 F6 N O3 S
NameN-[([1,1'-biphenyl]-4-yl)methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
ChEMBL
DrugBank
ZINC
PDB chain8fpe Chain A Residue 501 [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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PDB8fpe Structure-guided approach to modulate small molecule binding to a promiscuous ligand-activated protein.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		C207 S208 M243 M246 Q285 F288 W299 E321 H407
Binding residue
(residue number reindexed from 1)		C48 S49 M84 M87 Q126 F129 W140 E162 H248
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004879 nuclear receptor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8fpe, PDBe:8fpe, PDBj:8fpe
PDBsum8fpe
PubMed36848571
UniProtO75469|NR1I2_HUMAN Nuclear receptor subfamily 1 group I member 2 (Gene Name=NR1I2)

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