Drug Binding Site
ATP Binding Sites Available on Kinases Database

This sample shows that same inhibitor can bind different kinases; same kinase binding site can accept different molecules.

  • Crystal structure of pyrazole-benzimidazole fragment complexes with Aurora A. (PDB ID = 2W1G)
  • ATP Binding sites on protein kinases is described by PFSC

     

  • With PBSDD technology, 12 targets was found with similar binding sites after screening the kinases library of protein structures. The PFSC displays the folding conformations.

 

     

     

  • Images of three-dimensional structures of 12 protein kinases from Protein Databank (PDB). 12 structures belong to different kinase groups, and each Kinses bind to different inhibitors.  Aurora A: 2W1G, 2W1F, 2W1D, 2W1C, 2W1E, 1OL7, 1MQ4, 1OL5, 2J50 and 1OL6; JAK2: 2W1I; CDK2: 2W1H.

 

 

 

     

     

  • 12 binding site images, core residues, sequences and PFSC of 12 ATP binding sites. 12 structures belong to different kinase groups, and each Kinase bind to different inhibitors.  Aurora A: 2W1G, 2W1F, 2W1D, 2W1C, 2W1E, 1OL7, 1MQ4, 1OL5, 2J50 and 1OL6; JAK2: 2W1I; CDK2: 2W1H

 

 

 

 

 

     

     

  • 12 ATP inhibitors images.  Each inhibitors exists on perspective ATP binding site on left figure.  Compound 1-10 binds to Aurora A: 2W1G, 2W1F, 2W1D, 2W1C, 2W1E, 1OL7, 1MQ4, 1OL5, 2J50 and 1OL6; JAK2: 2W1I; CDK2: 2W1H.

 

 

 

Reference

  • Howard, S., Berdini, etc., Fragment-Based Discovery of the Pyrazol-4-Yl Urea (at9283), a Multitargeted Kinase Inhibitor with Potent Aurora Kinase Activity (Dagger). (2009), J.Med.Chem.  52: 379-388

 

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More Applications

Objective Application
Reveal the nature of protein folding variations
Mutation vs. change in folding conformation
Antibody (Rituximab) of CD20 fingerprint
Antibody optimization by fingerprint
Design peptide for a specific folding conformation
Comparison of protein conformations
Expose similarity and dissimilarity for conformers
Comparison between Insulin Receptor and IGF-1 Receptor
Misfolding in Amyloid Beta-42
Similarity score for conformation search
ATP Binding Sites on Kinases
Predict multiple protein targets for drug

 

 

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