Structure of PDB 6gf9 Chain A Binding Site BS01

Receptor Information
>6gf9 Chain A (length=161) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVTQTMKGLDIQKVAGTWYSLAMAASDISLLDAQSAPLRVYVEELKPTPE
GDLEILLQKWENGECAQKKIIAEKTKIPAVFKIDALNENKVLVLDTDYKK
YLLFCMENSAEPEQSLACQCLVRTPEVDDEALEKFDKALKALPMHIRLSF
NPTQLEEQCHI
Ligand information
Ligand IDX90
InChIInChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)
InChIKeyKEMQGTRYUADPNZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCCCCCC(=O)O
ACDLabs 12.01O=C(O)CCCCCCCCCCCCCCCC
CACTVS 3.370CCCCCCCCCCCCCCCCC(O)=O
FormulaC17 H34 O2
Nameheptadecanoic acid
ChEMBLCHEMBL1172910
DrugBank
ZINCZINC000024805047
PDB chain6gf9 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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PDB6gf9 Thermodynamic, crystallographic and computational studies of non-mammalian fatty acid binding to bovine beta-Lactoglobulin.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L46 L54 I56 V92 F105 M107
Binding residue
(residue number reindexed from 1)		L45 L53 I55 V91 F104 M106
Annotation score1
Binding affinityMOAD: Kd=0.000000064M
PDBbind-CN: -logKd/Ki=6.39,Kd=0.411uM
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:6gf9, PDBe:6gf9, PDBj:6gf9
PDBsum6gf9
PubMed29879410
UniProtP02754|LACB_BOVIN Beta-lactoglobulin (Gene Name=LGB)

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