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VERY diferent values for the same (?) protein?
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maria

Joined: 29 Apr 2014
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Link to postPosted: Wed Jun 15, 2016 1:11 pmPost subject: VERY diferent values for the same (?) protein? Reply with quote

Dear all,

I am trying to calculate several descriptors for some proteins. I am not a biologist, so maybe I am missing something, regarding the input files. 

For instance, if I calculate the geometrical descriptors (MarvinSketch) of HUMAN INSULIN, using as input file the FASTA from http://www.ncbi.nlm.nih.gov/protein/4557671?report=fasta or the MOLFILE (http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5931) , the Dreiding energy, van der Waals volume, length perpendicular to max and min area are different. The same with other, simpler, descriptor.

These discrepancies, are due alone to different molecules that the files represent? Meaning that the human insulin could have different (slightly) sequences? OR is there any type of file more advisable to be uploaded? fasta or mol, smile..

Any help is welcome, sorry if the problem is purely biologic, and I'm a engineer..

cheers

Daniel
ChemAxon personnel
Joined: 22 Jan 2012
Posts: 315

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Link to postPosted: Thu Jun 23, 2016 10:46 amPost subject: Reply with quote

Hi, 

Thank you for letting us know this issue. We managed to reproduce it, however, we need some time to investigate why the issue happens.

Daniel

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