# Easy protein-protein docking failing

**URL:** https://ask.bioexcel.eu/t/easy-protein-protein-docking-failing/1252
**Category:** HADDOCK
**Created:** [October 30, 2018, 7:46pm UTC](https://ask.bioexcel.eu/t/easy-protein-protein-docking-failing/1252 "2018-10-30T19:46:31Z")
**Posts on this page:** 2
**Page:** 1

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### Author: ![MAXININFA](https://avatars.discourse-cdn.com/v4/letter/m/dec6dc/32.png) [@MAXININFA](https://ask.bioexcel.eu/u/MAXININFA)
#### Post date: [October 30, 2018, 7:46pm UTC](https://ask.bioexcel.eu/t/easy-protein-protein-docking-failing/1252/1 "2018-10-30T19:46:31Z")

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Hello,

I tried running HADDOCK 2.0 the easy way, for docking HDAC7 and MEF2A.  
At: [https://milou.science.uu.nl/services/HADDOCK2.2/haddockserver-easy.html](https://milou.science.uu.nl/services/HADDOCK2.2/haddockserver-easy.html)  
Input:

Structure Provided: Download it from PDB  
What chain of the structure…?: All  
PDB Code 3COY  
Active Residues: 175,179  
Define passive residues automatically around the active residues: Marked down  
What kind of molecule are you docking? Protein/peptide

Structure Provided: Download it from PDB  
What chain of the structure…?: All  
PDB Code 3KOV  
Active Residues: 67  
Define passive residues automatically around the active residues: Marked down  
What kind of molecule are you docking? Protein/peptide

I get the following email:

There was an inconsistency in your data

Error message

First pdb file contains multiple forms of the same residue. This is not supported in the current form. If you would like to supply multiple conformations, please create an ensemble  
ATOM 1140 N ALYS A 160 14.857 4.933 -3.770 1.00 27.63 N  
Directory of the run: [http://milou.science.uu.nl/serviceresults/HADDOCK2.2/1223145680/run2](http://milou.science.uu.nl/serviceresults/HADDOCK2.2/1223145680/run2)

Docking is new to me, so any pointer or advice will be happily welcome.

Kinds regards,  
Maxi

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<div class="post-metadata">

### Author: ![mtrellet](https://dub1.discourse-cdn.com/flex013/user_avatar/ask.bioexcel.eu/mtrellet/32/42_2.png) [@mtrellet](https://ask.bioexcel.eu/u/mtrellet)
#### Post date: [November 14, 2018, 9:54am UTC](https://ask.bioexcel.eu/t/easy-protein-protein-docking-failing/1252/2 "2018-11-14T09:54:33Z")

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Hello Maxi,

There seems to be double occupancy atoms/residues in your input PDB file. HADDOCK does not support such ambiguity in the atom coordinates so you need to keep only one conformation for any residue you are providing.  
If the residues with double occupancy do not play a crucial role you can quickly “clean” your PDB with one of our PDB-tools: [https://github.com/haddocking/pdb-tools](https://github.com/haddocking/pdb-tools), look more precisely at the `pdb_selaltloc.py` script.

Hope this will help,

Cordially,

Mikael
