Structure of PDB 6ge7 Chain A Binding Site BS01

Receptor Information
>6ge7 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 IDEW8
InChIInChI=1S/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21)
InChIKeyISYWECDDZWTKFF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCCCCCCCCCCCCC(O)=O
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCCCCC(=O)O
FormulaC19 H38 O2
Namenonadecanoic acid
ChEMBLCHEMBL1169674
DrugBank
ZINCZINC000030731058
PDB chain6ge7 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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PDB6ge7 Thermodynamic, crystallographic and computational studies of non-mammalian fatty acid binding to bovine beta-Lactoglobulin.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L46 L54 K69 F105 M107
Binding residue
(residue number reindexed from 1)		L46 L54 K69 F105 M107
Annotation score1
Binding affinityMOAD: Kd=0.867uM
PDBbind-CN: -logKd/Ki=6.06,Kd=0.867uM
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:6ge7, PDBe:6ge7, PDBj:6ge7
PDBsum6ge7
PubMed29879410
UniProtP02754|LACB_BOVIN Beta-lactoglobulin (Gene Name=LGB)

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