Dear Yuan,
I don't know what you want to do... buy the CYS you are referring in structure 4QM9 is composing a metallic center with 3 HIS to coordinate a Fe atom... so it's not just a "free reduced CYS" but most probably a CYM (deprotonated CYS or thiolate anion)
You may get some hints from this tutorial [
http://ambermd.org/tutorials/advanced/tutorial1_orig/]
Best,
Matías
------------------------------------
PhD.
Researcher at Biomolecular Simulations Lab.
Institut Pasteur de Montevideo | Uruguay
[
http://pasteur.uy/en/laboratorios-eng/lsbm]
[
http://www.sirahff.com]
----- Mensaje original -----
De: "MinYuan" <minyuan.mail.ustc.edu.cn>
Para: amber.ambermd.org
Enviados: Miércoles, 15 de Agosto 2018 10:57:13
Asunto: [AMBER] HOW to type a free CYS molecule
Hi,
I'm studying a free CYS molecule, HS-CH2-CH(HN3+)-COO-.
This free CYS is a ligand in the protein (PDB ID 4QM9).
I tried to use antechamber and parmchk2 to type this CYS, HS-CH2-CH(HN3+)-COO-.
But failed.
Does any one known how to type a free CYS molecule?
Thanks.
Best,
Yuan
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Received on Wed Aug 15 2018 - 15:30:03 PDT
