Structure of PDB 5nuj Chain A Binding Site BS01

Receptor Information
>5nuj Chain A (length=156) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VTQTMKGLDIQKVAGTWYSLAMAASDISLLDAQSAPARVYVEELKPTPEG
DLEFLLQKWENGECAQKKIIAEKTKIPAVFKIDALNENKVLVLDTDYKKY
LLFCMENSQSLACQCLVRTPEVDDEALEKFDKALKALPMHIRLSFNPTQL
EEQCHI
Ligand information
Ligand IDZ80
InChIInChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
InChIKeyZPEIMTDSQAKGNT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13
OpenEye OEToolkits 1.7.0CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)Cl
FormulaC17 H19 Cl N2 S
Name3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine;
Chlorpromazine
ChEMBLCHEMBL71
DrugBankDB00477
ZINCZINC000000044027
PDB chain5nuj 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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PDB5nuj The engineered beta-lactoglobulin with complementarity to the chlorpromazine chiral conformers.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		A39 F56 I84 N90 V92 M107
Binding residue
(residue number reindexed from 1)		A37 F54 I82 N88 V90 M105
Annotation score1
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
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Cellular Component
External links
PDB RCSB:5nuj, PDBe:5nuj, PDBj:5nuj
PDBsum5nuj
PubMed29555509
UniProtP02754|LACB_BOVIN Beta-lactoglobulin (Gene Name=LGB)

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