Structure of PDB 5nun Chain A Binding Site BS01

Receptor Information
>5nun Chain A (length=159) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVTQTMKGLDIQKVAGTWYSLAMAASDISLLDAQSAPARVYVEELKPTPE
GDLEILLQKWENGECAQKKIIAEKTKIPAVFKIDALNENKVLVLDTDYKK
YLLLCFENSAEQSLACQCLVRTPEVDDEALEKFDKALKALPMHIRLSFNP
TQLEEQCHI
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 chain5nun 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5nun The engineered beta-lactoglobulin with complementarity to the chlorpromazine chiral conformers.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		A39 V41 I71 N90 F107
Binding residue
(residue number reindexed from 1)		A38 V40 I70 N89 F106
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
View graph for
Cellular Component
External links
PDB RCSB:5nun, PDBe:5nun, PDBj:5nun
PDBsum5nun
PubMed29555509
UniProtP02754|LACB_BOVIN Beta-lactoglobulin (Gene Name=LGB)

[Back to BioLiP]