2D annotated map of secondary structures elements

Hello,

I’m trying to create a visual 2D map of my structure and annotate its secondary structure elements. First I need to a good visual representation of the sequence and the ss elements that are there. Are they going to be generated by DSSP or read from my structure header?!

Hopefully, Jalview can actually annotate the ss elements as well in a numerical order, like H1, S1, S1’, H2,…etc. Are there guidelines regarding how close two ss elements should be to be annotated with the same number followed by prime?

If not I can do it manually!

Can I do this in Jalview? How?

Regards.

Hi Ahmad - thanks for posting such an interesting question :slight_smile:

I’m trying to create a visual 2D map of my structure and annotate its secondary structure elements. First I need to a good visual representation of the sequence and the ss elements that are there. Are they going to be generated by DSSP or read from my structure header?!

Jalview automatically uses Jmol’s built in DSSP to determine secondary structure from PDB and mmCIF files. Just make sure you have ‘process secondary structure from PDB’ enabled in your Jalview preferences: http://www.jalview.org/help/html/features/preferences.html#structure

Hopefully, Jalview can actually annotate the ss elements as well in a numerical order, like H1, S1, S1’, H2,…etc. Are there guidelines regarding how close two ss elements should be to be annotated with the same number followed by prime?

Currently, Jalview doesn’t assign numbers, but it is certainly something that would be useful, and fairly easy to implement. I am not sure about the use of prime - however - in the context of strands in your example, I would normally interpret S1’ as the antiparallel partner of S1. RIght now, Jalview doesn’t process any information about strand pairing - so that might be more of a challenge, but certainly possible also.

If not I can do it manually!

Well - for one protein that might be quickest but we can certainly help you out with a groovy script to automatically generate a numbers for contiguous secondary structure elements (give or take bulges, etc).

I recommend you first take a look at how jalview generates secondary structure annotation from protein structures by enabling structure processing in your preferences, and also ticking the option so Jalview makes secondary structure annotation visible on the alignment when PDB data is imported (otherwise you can add these additional rows for sequences via the sequence ID popup menu using the ‘Add Reference Annotation’ option).

Let us know how you get on… and if you’d like a script !

Jim.

···

On 21/08/2019 16:28, Ahmad Khalifa wrote:

I would appreciate any input.

Best regards.

···

On Wed, Aug 21, 2019, 11:28 AM Ahmad Khalifa <underoath006@gmail.com> wrote:

Hello,

I’m trying to create a visual 2D map of my structure and annotate its secondary structure elements. First I need to a good visual representation of the sequence and the ss elements that are there. Are they going to be generated by DSSP or read from my structure header?!

Hopefully, Jalview can actually annotate the ss elements as well in a numerical order, like H1, S1, S1’, H2,…etc. Are there guidelines regarding how close two ss elements should be to be annotated with the same number followed by prime?

If not I can do it manually!

Can I do this in Jalview? How?

Regards.

Hi Ahmad.

Did you see my previous reply ?

http://www.jalview.org/pipermail/jalview-discuss/2019-August/001571.html

As promised in my earlier email, I’ve also created a script to demonstrate how secondary structure elements could be automatically labelled:

https://issues.jalview.org/secure/attachment/11894/numberSSEs.groovy

This script is attached to the related feature request: https://issues.jalview.org/browse/JAL-3425

To use the script you need to open Jalview’s Groovy Console (under the Tools drop down menu). When the script is run, it will add labels for any secondary structure annotation rows shown on the alignment. Remember, you first need to enable ‘Process Secondary Structure from PDB’ and ‘Add secondary structure annotation to alignment’ in your Jalview preferences to have Jalview annotate sequences from PDB data.

Once again - let us know how you get on !

Jim.

I would appreciate any input.

Best regards.

Hello,

I’m trying to create a visual 2D map of my structure and annotate its secondary structure elements. First I need to a good visual representation of the sequence and the ss elements that are there. Are they going to be generated by DSSP or read from my structure header?!

Hopefully, Jalview can actually annotate the ss elements as well in a numerical order, like H1, S1, S1’, H2,…etc. Are there guidelines regarding how close two ss elements should be to be annotated with the same number followed by prime?

If not I can do it manually!

Can I do this in Jalview? How?

Regards.

The University of Dundee is a registered Scottish Charity, No: SC015096

···

On 26/08/2019 18:36, Ahmad Khalifa wrote:

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