Structure of PDB 4dq3 Chain A Binding Site BS01

Receptor Information
>4dq3 Chain A (length=158) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVTQTMKGLDIQKVAGTWYSLAMAASDISLLDAQSAPLRVYVEELKPTPE
GDLEILLQKWENGECAQKKIIAEKTKIPAVFKIDALNENKVLVLDTDYKK
YLLFCMENSAQSLACQCLVRTPEVDDEALEKFDKALKALPMHIRLSFNPT
QLEEQCHI
Ligand information
Ligand IDOLA
InChIInChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-
InChIKeyZQPPMHVWECSIRJ-KTKRTIGZSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CCCCCCC\C=C/CCCCCCCC
CACTVS 3.341CCCCCCCCC=CCCCCCCCC(O)=O
CACTVS 3.341CCCCCCCC\C=C/CCCCCCCC(O)=O
OpenEye OEToolkits 1.5.0CCCCCCCCC=CCCCCCCCC(=O)O
OpenEye OEToolkits 1.5.0CCCCCCCC\C=C/CCCCCCCC(=O)O
FormulaC18 H34 O2
NameOLEIC ACID
ChEMBLCHEMBL8659
DrugBank
ZINCZINC000006845860
PDB chain4dq3 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4dq3 Binding of 18-carbon unsaturated fatty acids to bovine beta-lactoglobulin--structural and thermodynamic studies.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L46 I56 I71 I84 F105 M107
Binding residue
(residue number reindexed from 1)		L45 I55 I70 I83 F104 M106
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0019841 retinol binding
GO:0036041 long-chain fatty acid binding
GO:0036094 small molecule binding
GO:0042802 identical protein binding
Cellular Component
GO:0005576 extracellular region

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:4dq3, PDBe:4dq3, PDBj:4dq3
PDBsum4dq3
PubMed23500663
UniProtP02754|LACB_BOVIN Beta-lactoglobulin (Gene Name=LGB)

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