Structure of PDB 5iaw Chain A Binding Site BS03

Receptor Information
>5iaw Chain A (length=228) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTPDQQTLLHFIMDSYNKQRMPQEITNKILKEEFSAEENFLILTEMATNH
VQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSGH
SDLLEERIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPD
RQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFN
HHHAEMLMSWRVNDHKFTPLLCEIWDVQ
Ligand information
Ligand IDT73
InChIInChI=1S/C17H22O3/c1-16(2)12-8-9-17(16,3)14(10-12)20-15(19)11-4-6-13(18)7-5-11/h4-7,12,14,18H,8-10H2,1-3H3/t12-,14+,17+/m0/s1
InChIKeyWZBMPPVYPMMRNT-DXCKQFNASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4C[C@]12CC[C@H](C1(C)C)C[C@H]2OC(=O)c3ccc(cc3)O
CACTVS 3.385CC1(C)[C@H]2CC[C@]1(C)[C@@H](C2)OC(=O)c3ccc(O)cc3
ACDLabs 12.01O=C(OC1C2(C(C(C1)CC2)(C)C)C)c3ccc(cc3)O
CACTVS 3.385CC1(C)[CH]2CC[C]1(C)[CH](C2)OC(=O)c3ccc(O)cc3
OpenEye OEToolkits 2.0.4CC1(C2CCC1(C(C2)OC(=O)c3ccc(cc3)O)C)C
FormulaC17 H22 O3
Name(1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 4-hydroxybenzoate
ChEMBL
DrugBank
ZINCZINC000002146360
PDB chain5iaw Chain A Residue 502 [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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PDB5iaw A Novel Class of Natural FXR Modulators with a Unique Mode of Selective Co-regulator Assembly
Resolution2.58 Å
Binding residue
(original residue number in PDB)		M265 P266 T270 M290 H294 S332 I335 Y369
Binding residue
(residue number reindexed from 1)		M21 P22 T26 M46 H50 S88 I91 Y125
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5iaw, PDBe:5iaw, PDBj:5iaw
PDBsum5iaw
PubMed28186695
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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