[AMBER] modelling of a penta coordination around zinc ion (+2) using MCPB.py

From: SATYAJIT KHATUA <satyajitkhatua09.gmail.com>
Date: Tue, 30 Jul 2019 10:52:50 +0530

Dear AMBER users,

Recently, I am modelling the active site of HCA-IX where the metal ion has
the coordination of 5 with three histidine residues and two water
molecules. By searching the related references, I came to know that five
coordination site of zinc can be modelled using MCPB.py tool. I have used
it previouly for modelling of ligand bound enzymes but all of them had
tetra coordination. So, is it possible to model a penta coordination
without any ligand and two water molecules are connected to the metal
center? any help in this context will be appreciated.

Thanking you,

Satyajit Khatua
Dept. of Chemistry
IIT Kharagpur, India.
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Received on Mon Jul 29 2019 - 22:30:01 PDT
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