Re: [ccp4bb]: di-citrate complex

[anke <anke@xray.bmc.uu.se>]

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Carboxyl-carboxylate interactions are more common than you might think,
check this paper: Sawyer & James, Carboxyl-carboxylate interactions in
proteins. Nature 295, 79-80 *1982).

Deena Oren wrote:
> 
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> 
> Hi all,
> 
> I have a structure that has two citrate molecules strongly associated to
> each other through their C6 carboxylate groups.
> Has anyone had this type of inter-carboxylate interaction?
> How do I describe this tight association so that X-plor will not have them
> repel each other? Will it be sufficient to explicitely protonate the
> acidic groups?
> 
> Thanks
> 
> Deena Oren, PhD                                  732-235-4498
> Center for Advanced Biotechnology and Medicine
> Rutgers University
> 679 Hoes ln                                 fax: 732-235-5669
> Piscataway, NJ 08854                    oren@cabm.rutgers.edu

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Anke Terwisscha van Scheltinga          SLU, Dept. of Molecular Biology
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