Structure of PDB 1gx8 Chain A Binding Site BS01

Receptor Information
>1gx8 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 IDRTL
InChIInChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
InChIKeyFPIPGXGPPPQFEQ-OVSJKPMPSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=CCO)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
ACDLabs 12.01C1(CCCC(=C1\C=C\C(=C\C=C\C(=C\CO)C)C)C)(C)C
OpenEye OEToolkits 2.0.7CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C
OpenEye OEToolkits 2.0.7CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C
CACTVS 3.385CC(=C\CO)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
FormulaC20 H30 O
NameRETINOL
ChEMBLCHEMBL986
DrugBankDB00162
ZINCZINC000003831417
PDB chain1gx8 Chain A Residue 1163 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1gx8 The Ligand-Binding Site of Bovine Beta-Lactoglobulin: Evidence for a Function?
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L39 E62 K69 I71 F105 M107
Binding residue
(residue number reindexed from 1)		L38 E61 K68 I70 F104 M106
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=6.37,Kd=0.43uM
BindingDB: Kd=36nM
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:1gx8, PDBe:1gx8, PDBj:1gx8
PDBsum1gx8
PubMed12054801
UniProtP02754|LACB_BOVIN Beta-lactoglobulin (Gene Name=LGB)

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