Structure of PDB 3bej Chain A Binding Site BS02

Receptor Information

>3bej Chain A (length=224) Species: 9606 (Homo sapiens)

LTPDQQTLLHFIMDSYNKQRMPQEITNKILKEEFSAEENFLILTEMATNH
VQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKGHSDL
LEERIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQY
IKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHHH
AEMLMSWRVNDHKFTPLLCEIWDV

Ligand information

• Ligand ID: MUF
• InChI: InChI=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
• InChIKey: RPNNXCYIESWDSC-JRZBRKEGSA-N
• SMILES:
  CACTVS 3.341: C[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 10.04: O=C(O)C5=CC4=CCC2C(CCC3(C(C(=O)c1ccc(O)cc1)CCC23)C)C4(C)CC5
  OpenEye OEToolkits 1.5.0: CC12CCC3C(C1CCC2C(=O)c4ccc(cc4)O)CC=C5C3(CCC(=C5)C(=O)O)C
  OpenEye OEToolkits 1.5.0: C[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 3.341: C[C]12CC[CH]3[CH](CC=C4C=C(CC[C]34C)C(O)=O)[CH]1CC[CH]2C(=O)c5ccc(O)cc5
• Formula: C27 H32 O4
• Name: (8alpha,10alpha,13alpha,17beta)-17-[(4-hydroxyphenyl)carbonyl]androsta-3,5-diene-3-carboxylic acid
• DrugBank: DB08220
• ZINC: ZINC000003803450
• PDB chain: 3bej Chain A Residue 473

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3bej Identification of a potent synthetic FXR agonist with an unexpected mode of binding and activation.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): M265 F284 L287 T288 M290 R331 S332 W454 F461
• Binding residue (residue number reindexed from 1): M21 F40 L43 T44 M46 R87 S88 W207 F214
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0004879 nuclear receptor activity
• GO:0032052 bile acid binding

Biological Process

• GO:0038183 bile acid signaling pathway

External links

• PDB: RCSB:3bej, PDBe:3bej, PDBj:3bej
• PDBsum: 3bej
• PubMed: 18391212
• UniProt: Q96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)