Structure of PDB 4y0q Chain A Binding Site BS01

Receptor Information
>4y0q 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]
LIVTQTMKGLDIQKVAGTWYSLAMAASDISLLDAQSAPLRVYVEELKPTP
EGDLEILLQKWENGECAQKKIIAEKTKIPAVFKIDALNENKVLVLDTDYK
KYLLFCMENQSLACQCLVRTPEVDDEALEKFDKALKALPMHIRLSFNPTQ
LEEQCHI
Ligand information
Ligand IDPX9
InChIInChI=1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3
InChIKeyDQKXQSGTHWVTAD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCOc1ccc(OCCCN2CCOCC2)cc1
OpenEye OEToolkits 1.9.2CCCCOc1ccc(cc1)OCCCN2CCOCC2
ACDLabs 12.01O(c2ccc(OCCCN1CCOCC1)cc2)CCCC
FormulaC17 H27 N O3
NamePramocaine
ChEMBLCHEMBL1198
DrugBankDB09345
ZINCZINC000019594594
PDB chain4y0q Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4y0q beta-Lactoglobulin interactions with local anaesthetic drugs - Crystallographic and calorimetric studies.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L54 I56 K69 I71 I84 F105 M107
Binding residue
(residue number reindexed from 1)		L54 I56 K69 I71 I84 F105 M107
Annotation score1
Binding affinityMOAD: Ka=3000M^-1
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:4y0q, PDBe:4y0q, PDBj:4y0q
PDBsum4y0q
PubMed26092174
UniProtP02754|LACB_BOVIN Beta-lactoglobulin (Gene Name=LGB)

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