[AMBER] a problem in building oligosaccharides using LEaP

From: Song Lin <songlin.moon.ibp.ac.cn>
Date: Fri, 25 Dec 2009 10:12:10 +0800


There is a problem when I build oligosaccharides using LEaP.

I just simply link the residues together:
glycan1=sequence{ROH 3VA 0SA}
glycan2=sequence{ROH 6VA 0SA}

When it's 2-3 bond(glycan1), it's OK; but when it's 2-6 bond(glycan2), I
got a disordered structure.

Maybe it's because when it's 2-6 bond, it contains a sequence like this:

It contains two "-C2-O6-C6-C5-" in opposite direction.
And when LEaP automatically set the psi angle,

impose glycan2 {3 2} { {C2 O6 C6 C5 60.0} }

he doesn't know which subsequence to choose, so I got a bad structure.

Anyone knows how to deal with this problem? Any suggestion is welcome.
Thank you very much!

Center for Computational and Systems Biology, 
Institute of Biophysics, CAS.
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Received on Thu Dec 24 2009 - 18:30:02 PST
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