Structure of PDB 8eqz Chain B Binding Site BS01

Receptor Information
>8eqz Chain B (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLTEEQRMMIRELMDAQMKTFDTTFSHFKNFRLPGVEAAKWSQVRKDLCS
LKVSLQLRGEDGSVWNYKPPADSGGKEIFSLLPHMADMSTYMFKGIISFA
KVISYFRDLPIEDQISLLKGAAFELCQLRFNTVFNAETGTWECGRLSYCL
EDTAGGFQQLLLEPMLKFHYMLKKLQLHEEEYVLMQAISLFSPDRPGVLQ
HRVVDQLQEQFAITLKSYIECNRPQPAHRFLFLKIMAMLTELRSINAQHT
QRLLRIQDIHPFATPLMQELFGISLTERHKILHRLLQEGS
Ligand information
Ligand IDWQB
InChIInChI=1S/C21H23F6NO3S/c1-2-3-4-8-15-28(32(30,31)18-9-6-5-7-10-18)17-13-11-16(12-14-17)19(29,20(22,23)24)21(25,26)27/h5-7,9-14,29H,2-4,8,15H2,1H3
InChIKeySASBEAQTFLSSHQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCN(c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c2ccccc2
CACTVS 3.385CCCCCCN(c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c2ccccc2
ACDLabs 12.01O=S(=O)(N(CCCCCC)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)c1ccccc1
FormulaC21 H23 F6 N O3 S
NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-hexylbenzenesulfonamide
ChEMBL
DrugBank
ZINC
PDB chain8eqz Chain B 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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PDB8eqz Structure-guided approach to modulate small molecule binding to a promiscuous ligand-activated protein.
Resolution2.37 Å
Binding residue
(original residue number in PDB)		L209 M243 Q285 F288 W299 Y306 M323 H407
Binding residue
(residue number reindexed from 1)		L51 M85 Q127 F130 W141 Y148 M165 H249
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
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Biological Process
External links
PDB RCSB:8eqz, PDBe:8eqz, PDBj:8eqz
PDBsum8eqz
PubMed36848571
UniProtO75469|NR1I2_HUMAN Nuclear receptor subfamily 1 group I member 2 (Gene Name=NR1I2)

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