PDB 3CGO deposited: 2008-03-06 modified: 2009-02-24
Title IRAK-4 Inhibitors (Part II)- A structure based assessment of imidazo[1,2 a]pyridine binding
Authors Buckley, G.M., Ceska, T.A., Fraser, J.L., Gowers, L., Groom, C.R., Higueruelo, A.P., Jenkins, K., Mack, S.R., Morgan, T., Parry, D.M., Pitt, W.R., Rausch, O., Richard, M.D., Sabin, V.
Structure factors resolution 3.0 rfactor 0.243 rfree 0.318
DPI 1.02 theoretical min: 0.70
Related PDB Entries 3CGF

A potent IRAK-4 inhibitor was identified through routine project cross screening. The binding mode was inferred using a combination of in silico docking into an IRAK-4 homology model, surrogate crystal structure analysis and chemical analogue SAR.

Bioorg.Med.Chem.Lett. 2008 Jun; 18(11):3291-3295 doi:10.1016/j.bmcl.2008.04.039

Cross References
Database source Identifier Description
ChEMBL Document CHEMBL1150395
PubMed 18482836 BMCLE8
Biomolecule Structure Assembly Serial Assembly Type Conformational State Chains Ligands Atoms
3CGO/0 3CGO 0 monomer 0 1 1 2483