Structure of PDB 4qe8 Chain A Binding Site BS02

Receptor Information
>4qe8 Chain A (length=224) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEEFSAEENFLILTEMAT
NHVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLGH
SDLLEERIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPD
RQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFN
HHHAEMLMSWRKFTPLLCEIWDVQ
Ligand information
Ligand ID31D
InChIInChI=1S/C25H24N2O4/c1-25(2,3)18-12-8-16(9-13-18)22(28)27-21-7-5-4-6-20(21)23(29)26-19-14-10-17(11-15-19)24(30)31/h4-15H,1-3H3,(H,26,29)(H,27,28)(H,30,31)
InChIKeyJNIQPWWGQWIPLQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C)c1ccc(cc1)C(=O)Nc2ccccc2C(=O)Nc3ccc(cc3)C(=O)O
CACTVS 3.385CC(C)(C)c1ccc(cc1)C(=O)Nc2ccccc2C(=O)Nc3ccc(cc3)C(O)=O
ACDLabs 12.01O=C(Nc2ccccc2C(=O)Nc1ccc(C(=O)O)cc1)c3ccc(cc3)C(C)(C)C
FormulaC25 H24 N2 O4
Name4-({2-[(4-tert-butylbenzoyl)amino]benzoyl}amino)benzoic acid
ChEMBLCHEMBL4854082
DrugBank
ZINCZINC000001066582
PDB chain4qe8 Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4qe8 FXR with DM175 and NCoA-2 peptide
Resolution2.62 Å
Binding residue
(original residue number in PDB)		F284 M290 M328 I357 M365 M450 S453 R455
Binding residue
(residue number reindexed from 1)		F42 M48 M86 I113 M121 M206 S209 R211
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4qe8, PDBe:4qe8, PDBj:4qe8
PDBsum4qe8
PubMed
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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