spacer
spacer

PDBsum entry 3p7c

Go to PDB code: 
Top Page protein ligands links
Transferase/transferase inhibitor PDB id
3p7c
Jmol
Contents
Protein chain
332 a.a.
Ligands
BOG
P7C

References listed in PDB file
Key reference
Title Discovery of a novel class of non-Atp site dfg-Out state p38 inhibitors utilizing computationally assisted virtual fragment-Based drug design (vfbdd).
Authors K.Moffett, Z.Konteatis, D.Nguyen, R.Shetty, J.Ludington, T.Fujimoto, K.J.Lee, X.Chai, H.Namboodiri, M.Karpusas, B.Dorsey, F.Guarnieri, M.Bukhtiyarova, E.Springman, E.Michelotti.
Ref. Bioorg Med Chem Lett, 2011, 21, 7155-7165.
PubMed id 22014550
Abstract
Discovery of a new class of DFG-out p38α kinase inhibitors with no hinge interaction is described. A computationally assisted, virtual fragment-based drug design (vFBDD) platform was utilized to identify novel non-aromatic fragments which make productive hydrogen bond interactions with Arg 70 on the αC-helix. Molecules incorporating these fragments were found to be potent inhibitors of p38 kinase. X-ray co-crystal structures confirmed the predicted binding modes. A lead compound was identified as a potent (p38α IC(50)=22 nM) and highly selective (≥ 150-fold against 150 kinase panel) DFG-out p38 kinase inhibitor.
PROCHECK
Go to PROCHECK summary
 Headers