Reaction Details Report a problem with these data
Target
Protein kinase YpkA
Ligand
BDBM22044
Substrate
myelin basic protein
Meas. Tech.
Radiological Kinase Inhibition Assay
pH
7.5±n/a
Temperature
295.15±n/a K
IC50
9720±1660 nM
Citation
 Hu, X; Prehna, G; Stebbins, CE Targeting plague virulence factors: a combined machine learning method and multiple conformational virtual screening for the discovery of Yersinia protein kinase A inhibitors. J Med Chem 50:3980-3 (2007) [PubMed]  Article 
Target
Name:
Protein kinase YpkA
Synonyms:
Protein kinase A | Targeted effector protein kinase | YPKA_YERPE | ypkA
Type:
Serine/Threonine Protein Kinase
Mol. Mass.:
81763.80
Organism:
Yersinia pestis
Description:
The YpkA gene was cloned from the Yersinia virulence plasmid (from J. Bliska, State University of New York at Stony Brook) as an N-terminal fusion with glutathione-S-transferase (GST). GST-YpkA was further purified by affinity chromatography using glutathione sepharose beads.
Residue:
732
Sequence:
MKSVKIMGTMPPSISLAKAHERISQHWQNPVGELNIGGKRYRIIDNQVLRLNPHSGFSLFREGVGKIFSGKMFNFSIARNLTDTLHAAQKTTSQELRSDIPNALSNLFGAKPQTELPLGWKGEPLSGAPDLEGMRVAETDKFAEGESHISIIETKDKQRLVAKIERSIAEGHLFAELEAYKHIYKTAGKHPNLANVHGMAVVPYGNRKEEALLMDEVDGWRCSDTLRTLADSWKQGKINSEAYWGTIKFIAHRLLDVTNHLAKAGVVHNDIKPGNVVFDRASGEPVVIDLGLHSRSGEQPKGFTESFKAPELGVGNLGASEKSDVFLVVSTLLHCIEGFEKNPEIKPNQGLRFITSEPAHVMDENGYPIHRPGIAGVETAYTRFITDILGVSADSRPDSNEARLHEFLSDGTIDEESAKQILKDTLTGEMSPLSTDVRRITPKKLRELSDLLRTHLSSAATKQLDMGGVLSDLDTMLVALDKAEREGGVDKDQLKSFNSLILKTYRVIEDYVKGREGDTKNSSTEVSPYHRSNFMLSIVEPSLQRIQKHLDQTHSFSDIGSLVRAHKHLETLLEVLVTLSQQGQPVSSETYGFLNRLTEAKITLSQQLNTLQQQQESAKAQLSILINRSGSWADVARQSLQRFDSTRPVVKFGTEQYTAIHRQMMAAHAAITLQEVSEFTDDMRNFTVDSIPLLIQLGRSSLMDEHLVEQREKLRELTTIAERLNRLEREWM
  
Inhibitor
Name:
BDBM22044
Synonyms:
(5Z)-5-{[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene}-1-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione | (5Z)-5-{[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene}-1-prop-2-en-1-ylpyrimidine-2,4,6(1H,3H,5H)-trione | pyrimidine-2,4,6(1H,3H,5H)-trione, 3
Type:
Small organic molecule
Emp. Form.:
C18H12ClN3O6
Mol. Mass.:
401.757
SMILES:
[O-][N+](=O)c1ccc(Cl)c(c1)-c1ccc(\C=C2\C(=O)NC(=O)N(CC=C)C2=O)o1
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
myelin basic protein
Synonyms:
MBP | MBP_HUMAN | Myelin A1 protein | Myelin membrane encephalitogenic protein | biotin-MBP protein | biotin-myelin basic protein
Type:
Other Protein Type
Mol. Mass.:
33133.33
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
304
Sequence:
MGNHAGKRELNAEKASTNSETNRGESEKKRNLGELSRTTSEDNEVFGEADANQNNGTSSQDTAVTDSKRTADPKNAWQDAHPADPGSRPHLIRLFSRDAPGREDNTFKDRPSESDELQTIQEDSAATSESLDVMASQKRPSQRHGSKYLATASTMDHARHGFLPRHRDTGILDSIGRFFGGDRGAPKRGSGKDSHHPARTAHYGSLPQKSHGRTQDENPVVHFFKNIVTPRTPPPSQGKGRGLSLSRFSWGAEGQRPGFGYGGRASDYKSAHKGFKGVDAQGTLSKIFKLGGRDSRSGSPMARR