Structure of PDB 4y0r Chain A Binding Site BS01

Receptor Information
>4y0r Chain A (length=155) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVTQTMKGLDIQKVAGTWYSLAMAASDISLLDAQSAPLRVYVEELKPTPE
GDLEILLQKWENGECAQKKIIAEKTKIPAVFKIDAENKVLVLDTDYKKYL
LFCMENSQSLACQCLVRTPEVDDEALEKFDKALKALPMHIRLSFNPTQLE
EQCHI
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 chain4y0r 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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PDB4y0r beta-Lactoglobulin interactions with local anaesthetic drugs - Crystallographic and calorimetric studies.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I56 I71 I84 F105 M107
Binding residue
(residue number reindexed from 1)		I55 I70 I83 F102 M104
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

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Molecular Function
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Cellular Component
External links
PDB RCSB:4y0r, PDBe:4y0r, PDBj:4y0r
PDBsum4y0r
PubMed26092174
UniProtP02754|LACB_BOVIN Beta-lactoglobulin (Gene Name=LGB)

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