AMBER Archive (2006)

Subject: Re: AMBER: solvation and His protonation

From: David A. Case (case_at_scripps.edu)
Date: Tue Oct 31 2006 - 09:57:53 CST

On Tue, Oct 31, 2006, Jardas sucuriba wrote:
>
> I have a very basic question about histidine protonation. What is the
> preferable form of a surface-accessible histidine?

The HIE form (the default in Amber) is favored in most circumstances. But at
pH7, there probably minor but significant populations of the HIP and HID forms
as well. The clearest explanation I know if is on p. 63 of Jack Kyte's
"Structure in Protein Chemistry".

...dac

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