Structure of PDB 4gny Chain A Binding Site BS01

Receptor Information
>4gny Chain A (length=157) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVTQTMKGLDIQKVAGTWYSLAMAASDISLLDAQSAPLRVYVEELKPTPE
GDLEILLQKWENGECAQKKIIAEKTKIPAVFKIDALNENKVLVLDTDYKK
YLLFCMENSQSLACQCLVRTPEVDDEALEKFDKALKALPMHIRLSFNPTQ
LEEQCHI
Ligand information
Ligand IDSDS
InChIInChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)
InChIKeyMOTZDAYCYVMXPC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCCCCCCCCCO[S](O)(=O)=O
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCOS(=O)(=O)O
ACDLabs 10.04O=S(=O)(OCCCCCCCCCCCC)O
FormulaC12 H26 O4 S
NameDODECYL SULFATE
ChEMBLCHEMBL1204779
DrugBankDB03967
ZINCZINC000001532179
PDB chain4gny 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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PDB4gny Ligand-binding and self-association cooperativity of beta-lactoglobulin
Resolution1.6367 Å
Binding residue
(original residue number in PDB)		L54 K69 I71 I84 F105 M107
Binding residue
(residue number reindexed from 1)		L53 K68 I70 I83 F104 M106
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.22,Kd=60uM
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:4gny, PDBe:4gny, PDBj:4gny
PDBsum4gny
PubMed23334914
UniProtP02754|LACB_BOVIN Beta-lactoglobulin (Gene Name=LGB)

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