Structure of PDB 3bej Chain B Binding Site BS02

Receptor Information
>3bej Chain B (length=228) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEEFSAEENFLILTEMATN
HVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSG
HSDLLEERIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSP
DRQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTF
NHHHAEMLMSWRVNDHKFTPLLCEIWDV
Ligand information
Ligand IDMUF
InChIInChI=1S/C27H32O4/c1-26-13-11-17(25(30)31)15-18(26)5-8-20-21-9-10-23(27(21,2)14-12-22(20)26)24(29)16-3-6-19(28)7-4-16/h3-7,15,20-23,28H,8-14H2,1-2H3,(H,30,31)/t20-,21-,22-,23+,26-,27-/m0/s1
InChIKeyRPNNXCYIESWDSC-JRZBRKEGSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CC=C4C=C(CC[C@]34C)C(O)=O)[C@@H]1CC[C@@H]2C(=O)c5ccc(O)cc5
ACDLabs 10.04O=C(O)C5=CC4=CCC2C(CCC3(C(C(=O)c1ccc(O)cc1)CCC23)C)C4(C)CC5
OpenEye OEToolkits 1.5.0CC12CCC3C(C1CCC2C(=O)c4ccc(cc4)O)CC=C5C3(CCC(=C5)C(=O)O)C
OpenEye OEToolkits 1.5.0C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)c4ccc(cc4)O)CC=C5[C@@]3(CCC(=C5)C(=O)O)C
CACTVS 3.341C[C]12CC[CH]3[CH](CC=C4C=C(CC[C]34C)C(O)=O)[CH]1CC[CH]2C(=O)c5ccc(O)cc5
FormulaC27 H32 O4
Name(8alpha,10alpha,13alpha,17beta)-17-[(4-hydroxyphenyl)carbonyl]androsta-3,5-diene-3-carboxylic acid
ChEMBL
DrugBankDB08220
ZINCZINC000003803450
PDB chain3bej Chain B Residue 1 [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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PDB3bej Identification of a potent synthetic FXR agonist with an unexpected mode of binding and activation.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		M265 L287 T288 M290 R331 S332 I335 W454 F461 W469
Binding residue
(residue number reindexed from 1)		M22 L44 T45 M47 R88 S89 I92 W211 F218 W226
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004879 nuclear receptor activity
GO:0032052 bile acid binding
Biological Process
GO:0038183 bile acid signaling pathway

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Molecular Function
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Biological Process
External links
PDB RCSB:3bej, PDBe:3bej, PDBj:3bej
PDBsum3bej
PubMed18391212
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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