Reply To: Docking an iron atom to a peptide

[Anonymous]

Hi again,

Here’s the next part of my response. I am still confused as to how I substitute Zn for Fe in the input metalloprotein demo. As I understand the metalloprotein_abrelax demo, the only structural input that is needed for the program is the primary sequence of the protein whose structure is to be predicted and the location of the metal binding sites in this demo.

Could I modify the fasta file (this is based upon the fasta file included in the metalloprotein_abrelax demo) as follows:

DTHFPICIFC[CYZ]C[CYZ]GCCHRSKC[CYZ]GMC[CYZ]CKTZ[FE]

In addition, what changes need to be made to the tetraL.fa_cst, tetraR.fa_cst and residue_pair_jump_cst files?

Thanks! and all the best,

–Buz