Structure of PDB 3hc6 Chain A Binding Site BS02

Receptor Information
>3hc6 Chain A (length=230) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEEFSAEENFLILTEMAT
NHVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPS
GHSDLLEERIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILS
PDRQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFAELLGRLTELRT
FNHHHAEMLMSWRVNDHKFTPLLEEIWDVQ
Ligand information
Ligand ID088
InChIInChI=1S/C29H24Cl2N2O4/c1-17(2)28-22(27(32-37-28)26-23(30)7-4-8-24(26)31)16-36-21-9-10-25-19(14-21)11-12-33(25)15-18-5-3-6-20(13-18)29(34)35/h3-14,17H,15-16H2,1-2H3,(H,34,35)
InChIKeyFCSGTZIUJUNGAC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc4c(c3)ccn4Cc5cccc(c5)C(=O)O
CACTVS 3.341CC(C)c1onc(c1COc2ccc3n(Cc4cccc(c4)C(O)=O)ccc3c2)c5c(Cl)cccc5Cl
ACDLabs 10.04O=C(O)c1cc(ccc1)Cn5ccc4cc(OCc3c(onc3c2c(Cl)cccc2Cl)C(C)C)ccc45
FormulaC29 H24 Cl2 N2 O4
Name3-[(5-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1H-indol-1-yl)methyl]benzoic acid
ChEMBLCHEMBL562086
DrugBank
ZINCZINC000039289726
PDB chain3hc6 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3hc6 FXR agonist activity of conformationally constrained analogs of GW 4064.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		M265 L287 T288 M290 H294 M328 F329 R331 I335 W454
Binding residue
(residue number reindexed from 1)		M23 L45 T46 M48 H52 M86 F87 R89 I93 W212
Annotation score1
Binding affinityBindingDB: EC50=210nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004879 nuclear receptor activity
GO:0032052 bile acid binding
GO:0035100 ecdysone binding
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0035076 ecdysone receptor signaling pathway
GO:0038183 bile acid signaling pathway
Cellular Component
GO:0005634 nucleus

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3hc6, PDBe:3hc6, PDBj:3hc6
PDBsum3hc6
PubMed19586769
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

[Back to BioLiP]