MCCE Database (calculated by MCCE1)
The database is under expanding (currently ~36000
residue pKa values of ~500 structures). Click
PDB list for PDB IDs
and family names of proteins we have uploaded
into the database. The pKas in this database
are obtained by MCCE1 program which was used
by the paper "Combining
Conformational Flexibility and Continuum Electrostatics
for Calculating pKas in Proteins".
MCCE program has been upgraded to MCCE2 with
more extensive rotamer searching, which is now
If you use this database please reference:
Are Acidic and Basic Groups in Buried Proteins
Predicted to be Ionized? Jinrang Kim, Junjun
Mao and M.R. Gunner J.Mol.Biol. April 2005.
How good are these
We will be expanding this database to include
more experimental pKas and pKas calculated by
other methods. If you would like to contribute
please contact us.
NSFsupport is gratefully acknowledged