Hello Charles,
this is how I set-up my HIS/ZN-Cys patches in ARIA/CNS - how would I set-up and
where would I put the patches for HIS-Cu-HIS (see bottom).
Best,
Makr
<unambiguous_distance_restraints file="" format="ccpn" ccpn_id="23|5"
enabled="yes" add_to_network="no" calibrate="all_iterations_except_first"
run_network_anchoring="no" filter_contributions="yes"/>
<ambiguous_distance_restraints file="" format="ccpn" ccpn_id="23|6"
enabled="yes" add_to_network="no" calibrate="all_iterations_except_first"
run_network_anchoring="no" filter_contributions="yes"/>
<hbonds file="" format="ccpn" ccpn_id="3|11" enabled="yes"
data_type="standard"/>
<dihedrals file="" format="ccpn" ccpn_id="1|1" enabled="yes"
data_type="standard"/>
<hispatch residue="33" segid="A" proton="HISE"/>
<znpatch type="SSSS" residue_zn="1" segid_zn="Z" residue1="25" segid1="A"
residue2="28" segid2="A" residue3="51" segid3="A" residue4="54" segid4="A"/>
<znpatch type="SSSE" residue_zn="1" segid_zn="Y" residue1="10" segid1="A"
residue2="13" segid2="A" residue3="36" segid3="A" residue4="33" segid4="A"/>
<symmetry enabled="no" method="standard" n_monomers="1"
symmetry_type="None" ncs_enabled="no" packing_enabled="no"/>
<initial_structure file="" format="iupac" ccpn_id="" enabled="no"/>
</data>
<structure_generation engine="cns”>
> On Sep 1, 2023, at 3:25 PM, Charles Schwieters <[email protected]> wrote:
>
>
> Hello Mark--
>
>>
>> we would like to calculate a structure of a protein where a Cu atom
>> is bound to histidine residues. Can you tell us how to set-up the
>> histidine patches for Cu? I have done this before for Zn in CNS.
>
> In Xplor-NIH's toppar subdirectory there is dihiscu.top/par which
> contains a patch (and parameters) for ligating two histidines to
> Cu(II) via the NE2 atom. This might be modified if there are a
> different number of ligated histidines. Please let us know if you need
> assistance with this.
>
> best regards--
> Charles
########################################################################
To unsubscribe from the XPLOR-NIH list, click the following link:
http://list.nih.gov/cgi-bin/wa.exe?SUBED1=XPLOR-NIH&A=1
