Structure of PDB 5yxl Chain A Binding Site BS02

Receptor Information
>5yxl Chain A (length=220) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPDQQTLLHFIMDSYNKQRMPQEITNKILKEEFSAEENFLILTEMATNHV
QVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKSDLLEER
IRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQYIKDR
EAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHHHAEML
MSWRVNDHKFTPLLCEIWDV
Ligand information
Ligand IDNIW
InChIInChI=1S/C21H24N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12H,9-10H2,1-5H3
InChIKeySJJUCKCPGPCJQM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COCCOC(=O)c1c(C)nc(C)c(C(=O)OC(C)C)c1c2cccc(c2)[N+]([O-])=O
ACDLabs 12.01O=C(c1c(c(c(nc1C)C)C(OC(C)C)=O)c2cc([N+]([O-])=O)ccc2)OCCOC
OpenEye OEToolkits 2.0.6Cc1c(c(c(c(n1)C)C(=O)OC(C)C)c2cccc(c2)[N+](=O)[O-])C(=O)OCCOC
FormulaC21 H24 N2 O7
Name2-methoxyethyl propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate;
Nimodipine M (dehydro)
ChEMBL
DrugBank
ZINC
PDB chain5yxl Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5yxl A ligand M binding to FXR
Resolution2.24 Å
Binding residue
(original residue number in PDB)		F41 L44 T45 F86 S89 Y118 M122 H204 M207 W226
Binding residue
(residue number reindexed from 1)		F39 L42 T43 F84 S87 Y110 M114 H196 M199 W218
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:5yxl, PDBe:5yxl, PDBj:5yxl
PDBsum5yxl
PubMed
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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