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BioLiP

Structure of PDB 5wzx Chain B Binding Site BS02

Receptor Information
>5wzx Chain B (length=212) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELTPDQQTLLHFIMDSYNKQRMPQEITNKNFLILTEMATNHVQVLVEFTK
KLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPLEERIRNSGISD
EYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQYIKDREAVEKLQE
PLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHHHAEMLMSWRVNDH
KFTPLLCEIWDV
Ligand information
Ligand ID7VX
InChIInChI=1S/C29H44O3/c1-18-19-9-12-28(6)23(26(19,4)11-10-22(18)30)8-7-20-21-17-25(2,3)13-15-29(21,24(31)32)16-14-27(20,28)5/h7,18-19,21,23H,8-17H2,1-6H3,(H,31,32)/t18-,19+,21-,23-,26-,27-,28+,29-/m1/s1
InChIKeyUSBFNWRNJYBPQP-IQJSWQEESA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH]1[CH]2CC[C]3(C)[CH](CC=C4[CH]5CC(C)(C)CC[C]5(CC[C]34C)C(O)=O)[C]2(C)CCC1=O
OpenEye OEToolkits 2.0.6CC1C2CCC3(C(C2(CCC1=O)C)CC=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)O)C)C
OpenEye OEToolkits 2.0.6C[C@@H]1[C@@H]2CC[C@]3([C@@H]([C@@]2(CCC1=O)C)CC=C4[C@]3(CC[C@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C
CACTVS 3.385C[C@@H]1[C@@H]2CC[C@@]3(C)[C@H](CC=C4[C@H]5CC(C)(C)CC[C@]5(CC[C@@]34C)C(O)=O)[C@]2(C)CCC1=O
FormulaC29 H44 O3
Name(4aR,6aR,6aS,6bS,8aS,9R,12aR,14bR)-2,2,6a,6b,9,12a-hexamethyl-10-oxidanylidene-1,3,4,5,6,6a,7,8,8a,9,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain5wzx 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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PDB5wzx Identification of an Oleanane-Type Triterpene Hedragonic Acid as a Novel Farnesoid X Receptor Ligand with Liver Protective Effects and Anti-inflammatory Activity
Resolution2.95 Å
Binding residue
(original residue number in PDB)		M341 F342 M378 W467 F474
Binding residue
(residue number reindexed from 1)		M75 F76 M106 W195 F202
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:5wzx, PDBe:5wzx, PDBj:5wzx
PDBsum5wzx
PubMed29162643
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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