Question
Asked 29 December 2022

"prot:A:MET1:HN1 and prot:A:MET1:HN1 have the same coordinates" Error While Performing Flexible Docking?

After selecting the residues of the protein for flexible docking, when I click on "Choose Torsions In Currently Selected Residues", under the " Flexible Residues" tab, I get this error:
prot:A:MET1:HN1 and prot:A:MET1:HN1 have the same coordinates
ERROR *********************************************
Traceback (most recent call last):
File "C:\Program Files (x86)\MGLTools-1.5.7\lib\site-packages\ViewerFramework\VF.py", line 941, in tryto
result = command( *args, **kw )
File "C:\Program Files (x86)\MGLTools-1.5.7\lib\site-packages\AutoDockTools\autoflexCommands.py", line 369, in doit
map(self.setAutoFlexFields, flex_residues)
File "C:\Program Files (x86)\MGLTools-1.5.7\lib\site-packages\AutoDockTools\autoflexCommands.py", line 414, in setAutoFlexFields
rotatables = rbs.select(bondlist)
File "C:\Program Files (x86)\MGLTools-1.5.7\lib\site-packages\MolKit\bondSelector.py", line 534, in select
rotatable = BondOrderBondSelector().select(bnds,1)
File "C:\Program Files (x86)\MGLTools-1.5.7\lib\site-packages\MolKit\bondSelector.py", line 507, in select
atype.assignHybridization(allAts)
File "C:\Program Files (x86)\MGLTools-1.5.7\lib\site-packages\PyBabel\atomTypes.py", line 137, in assignHybridization
self.valence_two()
File "C:\Program Files (x86)\MGLTools-1.5.7\lib\site-packages\PyBabel\atomTypes.py", line 266, in valence_two
angle1 = bond_angle(k.coords, a.coords, l.coords)
File "C:\Program Files (x86)\MGLTools-1.5.7\lib\site-packages\PyBabel\util.py", line 47, in bond_angle
raise ZeroDivisionError("Input used:", a, b, c)
ZeroDivisionError: ('Input used:', [2.015, -1.769, 0.66], [2.015, -1.769, 0.66], [2.015, -1.769, 0.66])
Is there a way to solve this problem?

All Answers (1)

Annemarie Honegger
University of Zurich
Have you looked at your pdb file in a text editor and in a molecular viewer? Potential sources of this error are - alternative conformation, multiple chains with the same chain label, duplication in your residue selection. Have a close look at the N-terminal residue of chain A to get to the source of the problem.

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Zerodivisionerror error in autodock?
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Python 2.5.2 (r252:60911, Feb 21 2008, 13:11:45) [MSC v.1310 32 bit (Intel)] on win32
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>>> adding gasteiger charges to receptor
NanoSe3: :MOL2:Se and NanoSe3: :MOL2:Se have the same coordinates
ERROR *********************************************
Traceback (most recent call last):
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File "C:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\PyBabel\atomTypes.py", line 137, in assignHybridization
self.valence_two()
File "C:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\PyBabel\atomTypes.py", line 266, in valence_two
angle1 = bond_angle(k.coords, a.coords, l.coords)
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ZeroDivisionError: ('Input used:', [-3.7719999999999998, -9.9429999999999996, -5.774], [-3.7719999999999998, -9.9429999999999996, -5.774], [-3.7719999999999998, -9.9429999999999996, -5.774])
How do I solve this error in autodock?
Question
5 answers
  • Myriam TorresMyriam Torres
I want to get the flexible output of my protein through Autodock. I select the flexible residues and I save as .pdbqt, but it appears this error:
Unable to assign HYB type to atom N
Unable to assign HYB type to atom N
Unable to assign HYB type to atom N
ERROR *********************************************
Traceback (most recent call last):
result = command( *args, **kw )
File "C:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\AutoDockTools\autoflexCommands.py", line 2219, in doit
self.writeResidue(item, outfileptr)
File "C:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\AutoDockTools\autoflexCommands.py", line 2356, in writeResidue
if bond.activeTors and bond.possibleTors: continue
AttributeError: Bond instance has no attribute 'activeTors'

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