Structure of PDB 3ruu Chain A Binding Site BS02

Receptor Information
>3ruu Chain A (length=229) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEEFSAEENFLILTEMATN
HVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSG
HSDLLEERIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSP
DRQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTF
NHHHAEMLMSWRVNDHKFTPLLCEIWDVQ
Ligand information
Ligand ID37G
InChIInChI=1S/C28H22Cl2N2O4/c1-15(2)27-21(26(32-36-27)25-22(29)4-3-5-23(25)30)14-35-18-9-6-16(7-10-18)17-8-11-19-20(28(33)34)13-31-24(19)12-17/h3-13,15,31H,14H2,1-2H3,(H,33,34)
InChIKeyMUZVVRUJHSGOMN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc(cc3)c4ccc5c(c4)[nH]cc5C(=O)O
CACTVS 3.370CC(C)c1onc(c1COc2ccc(cc2)c3ccc4c([nH]cc4C(O)=O)c3)c5c(Cl)cccc5Cl
ACDLabs 12.01O=C(O)c2c1ccc(cc1nc2)c5ccc(OCc4c(onc4c3c(Cl)cccc3Cl)C(C)C)cc5
FormulaC28 H22 Cl2 N2 O4
Name6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1H-indole-3-carboxylic acid
ChEMBLCHEMBL1835044
DrugBank
ZINCZINC000072126044
PDB chain3ruu 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]
PDB3ruu Conformationally constrained farnesoid X receptor (FXR) agonists: Alternative replacements of the stilbene.
Resolution2.502 Å
Binding residue
(original residue number in PDB)		M265 T270 L287 T288 M290 A291 H294 M328 F329 R331 S342 Y369 H447 W454
Binding residue
(residue number reindexed from 1)		M22 T27 L44 T45 M47 A48 H51 M85 F86 R88 S99 Y126 H204 W211
Annotation score1
Binding affinityBindingDB: EC50=20nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004879 nuclear receptor activity
GO:0032052 bile acid binding
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0038183 bile acid signaling pathway

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3ruu, PDBe:3ruu, PDBj:3ruu
PDBsum3ruu
PubMed21890356
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

[Back to BioLiP]