Hi Greg,

I am using ChimeraX 1.6 and the commands you list do not work:

open cir fromDatabase ccd

Unknown CCD ligand name

open ccd:cir

Unknown CCD ligand name

 

How can I import these small molecule cifs from a file? This doesn’t seem to be working in 1.6.

 

Thank you,

Matt

 

From: Greg Couch <gregc@cgl.ucsf.edu>
Date: Tuesday, October 17, 2023 at 2:51 AM
To: "Jaremko, Matt Joseph" <matt.jaremko@merck.com>, ChimeraX Users Help <chimerax-users@cgl.ucsf.edu>
Subject: Re: [chimerax-users] Re: Open small molecule cif

 

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We added small molecule cif support in ChimeraX 1.6.  So you need to update your version of ChimeraX.   If a .cif file isn't a mmCIF, it will try to open it as a small molecule cif file.  And, in your case, you can open the CIR ligand without downloading it first with:

    open cir from ccd

or:

    open ccd:cir

ccd stands for the PDB's Chemical Component Dictionary that has all of the PDB's residue information, including the ligands.

    -- Greg

On 10/16/2023 8:47 AM, Jaremko, Matt Joseph via ChimeraX-users wrote:

Sorry, this was the original error message:

 

From: "Jaremko, Matt Joseph" <matt.jaremko@merck.com>
Date: Monday, October 16, 2023 at 11:45 AM
To: ChimeraX Users Help <chimerax-users@cgl.ucsf.edu>
Subject: Open small molecule cif

 

Hello,

 

How do you open cifs for ligands? I’ve downloaded citrulline from the PDB database (attached), but I can’t open in ChimeraX:

 

Thank you,

Matt

 

Matt J. Jaremko, Ph.D. (He|Him)

Senior Scientist | Protein & Structural Chemistry

Merck Research Labs | 2000 Galloping Hill Rd. | Kenilworth, NJ 07033

Office:  908.740.5613 | Cell:  808.741.6277 | Email:  matt.jaremko@merck.com

 

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