[AMBER] Tri-coordination environment in zinc

From: SATYAJIT KHATUA <satyajitkhatua09.gmail.com>
Date: Sat, 19 Sep 2020 04:36:59 +0000

Dear Users,

Anyone here have worked with tri-coordination environment on zinc in protein?? Recently, I am working on a superantigen protein that contains a tri-coordinated environment (two bound His- and one Asp-) on zinc. Usually zinc possess a tetra-coordination. In crystallography paper, they told that possibly there is a water molecule on fourth position although they didnt find any signature on electron density map. So can someone give some inputs about the parameterization of this zinc coordination through amber force fields?? Any suggestions about some tutorials or papers in this regard will also be appreciated.

Thanks in advance,
Satyajit Khatua
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Received on Fri Sep 18 2020 - 22:00:02 PDT
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