[phenixbb] Chirality of Ribityl chain of FMN inverted

Nigel Moriarty nwmoriarty at lbl.gov
Thu Oct 13 11:51:48 PDT 2011


Can you tell me or send me the inputs (off line) so I can investigate
by doing exactly what you did. Can you also tell me the PHENIX


On Thu, Oct 13, 2011 at 11:41 AM, Yuri <yuri.pompeu at ufl.edu> wrote:
> Hello Developers,
> When I built Ligand restraints using eLBOW, my resulting .pdb had an
> inverted chiral center in the ribityl chain of the flavin mononucleotide
> particularly C4'. In the database the ligand had an S configuration
> (correct), but after minimization and restraint generation the output had
> R configuration at that particular center.
> I wonder if there is a way to enforce the configuration for each center,
> although I suspect it could be a little bug, because I noticed my restraints
> have that center annotated as S eventhough it is R in the actual .pdb
> Cheers,
> --
> Yuri Pompeu
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Nigel W. Moriarty
Building 64R0246B, Physical Biosciences Division
Lawrence Berkeley National Laboratory
Berkeley, CA 94720-8235
Phone : 510-486-5709     Email : NWMoriarty at LBL.gov
Fax   : 510-486-5909       Web  : CCI.LBL.gov

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