Chemically accurate protein structures: Validation of protein NMR structures by comparison of measured and predicted pK a values

摘要: A new method is presented for evaluating the quality of protein structures obtained by NMR. This exploits dependence between measurable chemical properties a protein, namely pK values acidic residues, and structure. The accurate fast empirical computational employed PROPKA program ( http://www.propka.chem.uiowa.edu ) allows user to test ability given structure reproduce known values, which in turn can be used as criterion selection more structures. We demonstrate feasibility this novel idea series proteins both␣NMR X-ray structures, well all ionizable have been determined. For 17 NMR ensembles study, shown effective elimination large number ensemble members.