Structure of PDB 5wzx Chain A Binding Site BS03

Receptor Information

>5wzx Chain A (length=210) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ELTPDQQTLLHFIMDSYNKQRMPQEITNKLILTEMATNHVQVLVEFTKKL
PGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPLEERIRNSGISDEY
ITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQYIKDREAVEKLQEPL
LDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHHHAEMLMSWRVNDHKF
TPLLCEIWDV

Ligand information

Ligand ID

BU3

InChI

InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1

InChIKey

OWBTYPJTUOEWEK-QWWZWVQMSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	C[C@H]([C@@H](C)O)O
CACTVS 3.341	C[C@@H](O)[C@@H](C)O
ACDLabs 10.04	OC(C)C(O)C
OpenEye OEToolkits 1.5.0	CC(C(C)O)O
CACTVS 3.341	C[CH](O)[CH](C)O

Formula

C4 H10 O2

Name

(R,R)-2,3-BUTANEDIOL

PDB chain

5wzx Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5wzx Identification of an Oleanane-Type Triterpene Hedragonic Acid as a Novel Farnesoid X Receptor Ligand with Liver Protective Effects and Anti-inflammatory Activity
Resolution	2.95 Å
Binding residue (original residue number in PDB)	L353 P354 L361
Binding residue (residue number reindexed from 1)	L85 P86 L87
Annotation score	1

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
PDBsum	5wzx
PubMed	29162643
UniProt	Q96RI1\|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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