Structure of PDB 3nq9 Chain A Binding Site BS01

Receptor Information
>3nq9 Chain A (length=162) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LIVTQTMKGLDIQKVAGTWYSLAMAASDISLLDAQSAPLRVYVEELKPTP
EGDLEILLQKWENGECAQKKIIAEKTKIPAVFKIDALNENKVLVLDTDYK
KYLLFCMENSAEPEQSLACQCLVRTPEVDDEALEKFDKALKALPMHIRLS
FNPTQLEEQCHI
Ligand information
Ligand IDOCA
InChIInChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)
InChIKeyWWZKQHOCKIZLMA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCC(=O)O
CACTVS 3.341CCCCCCCC(O)=O
FormulaC8 H16 O2
NameOCTANOIC ACID (CAPRYLIC ACID)
ChEMBLCHEMBL324846
DrugBankDB04519
ZINCZINC000001530416
PDB chain3nq9 Chain A Residue 1111 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3nq9 Two modes of fatty acid binding to bovine beta-lactoglobulin-crystallographic and spectroscopic studies
Resolution1.9 Å
Binding residue
(original residue number in PDB)		K69 M107
Binding residue
(residue number reindexed from 1)		K69 M107
Annotation score1
Binding affinityMOAD: Kd=92.6uM
PDBbind-CN: -logKd/Ki=4.03,Kd=92.6uM
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

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Molecular Function
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Cellular Component
External links
PDB RCSB:3nq9, PDBe:3nq9, PDBj:3nq9
PDBsum3nq9
PubMed21360616
UniProtP02754|LACB_BOVIN Beta-lactoglobulin (Gene Name=LGB)

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