Structure of PDB 4dq4 Chain A Binding Site BS01

Receptor Information
>4dq4 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]
LIVTQTMKGLDIQKVAGTWYSLAMAASDISLLDAQSAPLRVYVEELKPTP
EGDLEILLQKWENGECAQKKIIAEKTKIPAVFKIDAENKVLVLDTDYKKY
LLFCMENSAEQSLACQCLVRTPEVDDEALEKFDKALKALPMHIRLSFNPT
QLEEQCHI
Ligand information
Ligand IDEIC
InChIInChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
InChIKeyOYHQOLUKZRVURQ-HZJYTTRNSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCCC=CCC=CCCCCCCCC(O)=O
CACTVS 3.341CCCCC/C=C\C\C=C/CCCCCCCC(O)=O
OpenEye OEToolkits 1.5.0CCCCC\C=C/C\C=C/CCCCCCCC(=O)O
OpenEye OEToolkits 1.5.0CCCCCC=CCC=CCCCCCCCC(=O)O
ACDLabs 10.04O=C(O)CCCCCCC\C=C/C\C=C/CCCCC
FormulaC18 H32 O2
NameLINOLEIC ACID;
9,12-LINOLEIC ACID
ChEMBLCHEMBL267476
DrugBankDB14104
ZINCZINC000004474613
PDB chain4dq4 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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PDB4dq4 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)		V41 I71 F105 M107
Binding residue
(residue number reindexed from 1)		V41 I71 F103 M105
Annotation score4
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:4dq4, PDBe:4dq4, PDBj:4dq4
PDBsum4dq4
PubMed23500663
UniProtP02754|LACB_BOVIN Beta-lactoglobulin (Gene Name=LGB)

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