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Prepack step fail in docking2
I am trying to dock the variable domains of an antibody with its protein target in docking 2. The structure of the variable antibody domains are predicted from homology. I have a few different antibody and for all except one this works fine. One however gives the error message Prepack step failed. Check your input files. I have repredicted the structure of the antibody with various programs, but it keep on failing. What can the problem be? Is there any online program (in Rosie for instance) where I can check my input before I try to dock?
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Interpreting decoy ensemble
When interpreting an ensemble of decoys made with relax or backrub, which structures should be discarded and which ones retained. I get a lot of conflicting advice ranging from “keep them all” to “take the top 10%”. Is there a best practice regarding this?
Also, should the structures be clustered and only the centroids considered?
Any advice would be of help.
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auto_setup_metals flag with loop modeling application fails
I'm trying to make a homology model for a Zn-binding metalloenzyme based on some other members of the same family that have been crystallized. My general strategy has been to do comparative modeling first with limited redesign of the loops to get the main structural features in place, and then use the loopmodel appliation to refine the structure a bit more. I had trouble incorporating the Zn residue into the comparative modeling application, so I inserted the Zn into the PDB result and now I'm trying to include it in the loop modeling step.
Resfile as a input for InterfaceAnalyzer
So, I have a pdb complex of a virus and antibody and I wanted to compute the binding energy of the given complex. I know that I need to use InterfaceAnalyzer for this task, but the problem is that the input of the InterfaceAnalyzer application is a resfile. So, how am I supposed to connect these two, the resfile and the pdb file ?
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How to prepare the pdblist file for docking_ensmble in Rosetta3.4
Did anyone do ensemble docking using rosetta3.4?
I don't know how to prepare those seemed like energy score(lowres_reference_energies_ , and highres_reference_energies_ from source code) at
the end of pdblist file?
An example of the pdblist is below:
Loop modeling: KIC with fragments producing unusual models
Antibody modeling installation
I am doing research on affinity maturation of antibody and using Rosetta-antibody package. for modelling of my antibodies, I installed Rosetta 2015.12 but when I run the command of RossetaAntibody3 :
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Issues running the Matcher in 3.4 and 3.5
Hello,
I've run into an issue getting the Matcher to work correctly. I have attached a log file with the error I am receiving (In this particular case I ran 3.4, but the error is the same for 3.5). The specific error is below:
ERROR: olditer != target_restype_index_map_.end()
ERROR:: Exit from: src/protocols/match/downstream/SecondaryMatcherToUpstreamResidue.cc line: 677
Any help would be greatly appreciated and if additional information is needed I would be glad to provide it.
Thanks!
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How to use Rosetta to DISCARD a protein-protein docking interface?
Suppose I have two proteins A and B. I know they bind but I don't know the conformation of the complex. There is a region of interest in the surface of protein A, and I have reasons to believe that A and B DO NOT bind through this region. How can I use Rosetta to DISCARD a docking interface?