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[Bug] In halogen bonds ligand coordinate is assigned to "protcoo"
In halogen bonds, the halogen bond donor coordinate in the ligand is assigned to "protcoo" and the acceptor coordinate in the protein in assigned to "ligcoo"
I ran PLIP analysis of the PDB structure 3DV3 via web server. In the report I got (attached), the ligcoo in the halogen bond is: [44.442, -22.175, 4.419], which is the coordinate of the O atom in V127 of the PDB.
While the protcoo is [42.777, -19.685, 3.455], which is the iodine in the ligand. I believe this is a bug?
<halogen_bonds>
<halogen_bond id="1">
<resnr>127</resnr>
<restype>VAL</restype>
<reschain>A</reschain>
<resnr_lig>9001</resnr_lig>
<restype_lig>MEK</restype_lig>
<reschain_lig>A</reschain_lig>
<sidechain>False</sidechain>
<dist>3.15</dist>
<don_angle>175.26</don_angle>
<acc_angle>126.90</acc_angle>
<don_idx>2333</don_idx>
<donortype>I</donortype>
<acc_idx>524</acc_idx>
<acceptortype>O2</acceptortype>
<ligcoo>
<x>44.442</x>
<y>-22.175</y>
<z>4.419</z>
</ligcoo>
<protcoo>
<x>42.777</x>
<y>-19.685</y>
<z>3.455</z>
</protcoo>
</halogen_bond>
</halogen_bonds>