Structure of PDB 3em0 Chain A Binding Site BS03

Receptor Information
>3em0 Chain A (length=131) Species: 7955 (Danio rerio) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAFNGKWETESQEGYEPFCKLIGIPDDVIAKGRDFKLVTEIVQNGDDFTW
TQYYPNNHVVTNKFIVGKESDMETVGGKKFKGIVSMEGGKLTISFPKYQQ
TTEISGGKLVETSTASGAQGTAVLVRTSKKV
Ligand information
Ligand IDCHD
InChIInChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
InChIKeyBHQCQFFYRZLCQQ-OELDTZBJSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
OpenEye OEToolkits 1.5.0C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
CACTVS 3.341C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C
OpenEye OEToolkits 1.5.0CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
ACDLabs 10.04O=C(O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C1CC(O)C23C)C
FormulaC24 H40 O5
NameCHOLIC ACID
ChEMBLCHEMBL205596
DrugBankDB02659
ZINCZINC000006858022
PDB chain3em0 Chain A Residue 153 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3em0 The X-Ray structure of zebrafish (Danio rerio) ileal bile acid-binding protein reveals the presence of binding sites on the surface of the protein molecule.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		F79 F94 Y97
Binding residue
(residue number reindexed from 1)		F80 F95 Y98
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005504 fatty acid binding
GO:0008289 lipid binding
GO:0032052 bile acid binding
Biological Process
GO:0015908 fatty acid transport
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0016020 membrane

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3em0, PDBe:3em0, PDBj:3em0
PDBsum3em0
PubMed18952094
UniProtQ6IMW5

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