Re: about protonation of HIS in membrane protein

From: Aaron Oakley (
Date: Wed Apr 13 2005 - 19:10:18 CDT

I would not recommend setting all HIS to HSE.

A better judgment can be made by simply examining
the local hydrogen bonding environment. That's
what we do when determining His, Asn and Gln
side-chain conformation when building crystal structures.


On 14/04/2005, at 12:21 AM, Baoqiang Cao wrote:

> Hi there,
> Usually we set HIS as HSE for simplicity, I am just wondering, isn't
> it more correct if we set it according to its position, I mean,
> cytoplasmic, inter membrance, periplasmic? If so, could anybody point
> out some references related to settings? If not, any comments, please!
> Anyway, any comments will be welcomed.
> Thanks.
> Best,
> Baoqiang Cao
Structural Biology Group
Research School of Chemistry
Australian National University
Science Road
ACT 0200

Phone: (02) 6125 8325
Fax: (02) 6125 0750

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