Structure of PDB 1ot7 Chain A Binding Site BS02

Receptor Information
>1ot7 Chain A (length=229) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TELTVDQQTLLDYIMDSYSKQRMPQEITNKILKEEFSAEENFLILTEMAT
SHVQILVEFTKRLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPA
GHADLLEERIRKSGISDEYITPMFSFYKSVGELKMTQEEYALLTAIVILS
PDRQYIKDREAVEKLQEPLLDVLQKLCKIYQPENPQHFACLLGRLTELRT
FNHHHAEMLMSWRVNDHKFTPLLCEIWDV
Ligand information
Ligand IDCHC
InChIInChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1
InChIKeyZXERDUOLZKYMJM-ZWECCWDJSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(O)=O)[C@@]3(C)CC[C@@H]2[C@@]4(C)CC[C@@H](O)C[C@@H]14
OpenEye OEToolkits 1.5.0CCC1C2CC(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CCC(=O)O)C)C)O
CACTVS 3.341CC[CH]1[CH](O)[CH]2[CH]3CC[CH]([CH](C)CCC(O)=O)[C]3(C)CC[CH]2[C]4(C)CC[CH](O)C[CH]14
ACDLabs 10.04O=C(O)CCC(C4C3(C(C1C(C2(C(C(CC)C1O)CC(O)CC2)C)CC3)CC4)C)C
OpenEye OEToolkits 1.5.0CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)CCC(=O)O)C)C)O
FormulaC26 H44 O4
Name6-ETHYL-CHENODEOXYCHOLIC ACID
ChEMBLCHEMBL566315
DrugBankDB05990
ZINCZINC000014164617
PDB chain1ot7 Chain A Residue 1001 [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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PDB1ot7 Structural Basis for Bile Acid Binding and Activation of the Nuclear Receptor FXR
Resolution2.9 Å
Binding residue
(original residue number in PDB)		M262 M287 A288 H291 F326 R328 S329 F333 I349 Y358 Y366 H444
Binding residue
(residue number reindexed from 1)		M23 M48 A49 H52 F87 R89 S90 F94 I110 Y119 Y127 H205
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:1ot7, PDBe:1ot7, PDBj:1ot7
PDBsum1ot7
PubMed12718893
UniProtQ62735|NR1H4_RAT Bile acid receptor (Gene Name=Nr1h4)

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