pKa missing for N-ter sidechain

jensengroup / propka

PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.

http://propka.org

GNU Lesser General Public License v2.1

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pKa missing for N-ter sidechain #137

Closed shaoqx closed 2 years ago

shaoqx commented 3 years ago

I have a HIS on the N-ter and the pKa for the HIS sidechain is missing in the PROPKA3 output. I tested truncate the chain and make a intrachain HIS becomes the N-ter HIS. PROPKA3 give pKa for the former case and not the latter case.

Here are testing pdbs: chainA.zip

sobolevnrm commented 3 years ago

Thank you for filing this bug. There aren't very many of us monitoring this repository but we will try to address this in due course.

sobolevnrm commented 2 years ago

I believe this was fixed in v3.4.0 (https://github.com/Electrostatics/pdb2pqr/pull/259)