predicting pKa from a known a.a. seq?

[Mark Solomon]

In article <sbbiovm.sunysb.edu-010294222301 at 129.49.19.31>,
sbbiovm.sunysb.edu (Ing-Nang Wang) wrote:

> Hi everyone:
> 
> I wonder if there is any way you can predict the pKa value from a known
> amino acid seqence?  Is it jus a simple calculation, or it might be too
> complicated and needs a computer program to solve it?
> 
> Thanks for the help.
> 
> 
> -- 
> Ing-Nang Wang
> ingnang at sbbiovm.sunysb.edu



Check out Analytical Biochemistry 179: 319-325 (1989).  Along with more
exact methods, the authors present a fairly simple calculation you can do,
followed by looking up the final answer in one of their tables.  If you
just want the pKa for a single protein, a computer can add up charged
residues a lot faster than you can.  However, if you want pKa's of many
derivatives of the protein, this manual approach might be faster than
entering the modified protein sequences.  Good luck.

Mark Solomon
Molecular Biophysics and Biochemstry
Yale University
Mark_Solomon at QM.Yale.edu