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BioLiP

Structure of PDB 5ick Chain B Binding Site BS02

Receptor Information
>5ick Chain B (length=229) 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
NHHHAEMLMSWRVNDHKFTPLLCEIWDVQ
Ligand information
Ligand IDFEZ
InChIInChI=1S/C22H30O4/c1-15(2)19-11-13-22(4,25)12-5-6-16(3)14-20(19)26-21(24)17-7-9-18(23)10-8-17/h6-11,13,15,19-20,23,25H,5,12,14H2,1-4H3/b13-11-,16-6-/t19-,20+,22+/m1/s1
InChIKeyAVRRAMZPNSQDIW-TUNDKXTFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC1=CCCC(C=CC(C(C1)OC(=O)c2ccc(cc2)O)C(C)C)(C)O
CACTVS 3.385CC(C)[CH]1C=C[C](C)(O)CCC=C(C)C[CH]1OC(=O)c2ccc(O)cc2
CACTVS 3.385CC(C)[C@H]1\C=C/[C@@](C)(O)CC\C=C(C)/C[C@@H]1OC(=O)c2ccc(O)cc2
ACDLabs 12.01C1CC=C(C)CC(C(C=CC1(C)O)C(C)C)OC(=O)c2ccc(O)cc2
OpenEye OEToolkits 2.0.4C/C/1=C/CC[C@](/C=C\[C@@H]([C@H](C1)OC(=O)c2ccc(cc2)O)C(C)C)(C)O
FormulaC22 H30 O4
Name(1S,2S,3Z,5S,8Z)-5-hydroxy-5,9-dimethyl-2-(propan-2-yl)cyclodeca-3,8-dien-1-yl 4-hydroxybenzoate;
FEROLINE
ChEMBL
DrugBank
ZINC
PDB chain5ick Chain B Residue 501 [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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PDB5ick A Novel Class of Natural FXR Modulators with a Unique Mode of Selective Co-regulator Assembly
Resolution2.47 Å
Binding residue
(original residue number in PDB)		M265 P266 T270 M290 N293 H294 S332 I335 F336 L348 I352 F366 Y369
Binding residue
(residue number reindexed from 1)		M22 P23 T27 M47 N50 H51 S89 I92 F93 L105 I109 F123 Y126
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5ick, PDBe:5ick, PDBj:5ick
PDBsum5ick
PubMed28186695
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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