Questions tagged [protein-structure]
The 3-D structure of a protein in space. It can refer to secondary structures, such as alpha helices or beta sheets, or the 3-D coordinates of the atoms making up a protein.
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What is a sensible forcefield choice for membrane proteins when using PDB2PQR?
I am generating PQR files for a membrane protein that is almost entirely buried in the membrane. The goal is to calculate the electrostatic charge across the surface of the protein. There are no ...
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Writing to .cif from BioPandas
My question is twofold. First, I've run into an issue working with .cif files and pandas dataframes. With BioPandas, I can read a .pdb file into a dataframe and then go the opposite direction, writing ...
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How to convert Foldseek .m8 alignment files to FASTA format?
I want to use sequence alignments found by Foldseek in PROSS. I know there are other ways to get alignments (also tried with results of HHPred), but I had in mind that Foldseek may find remote ...
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What is coarse-grained modeling of proteins?
I need beginner-level study materials for coarse-grained modeling of proteins.
Can anyone supply me with entry level resources besides the Wikipedia article?
Background
Coarse grain protein modelling ...
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Secondary structure assignment tool
Is there any CA-based online tool/web-server available for secondary structure assignment of proteins except DSSP or STRIDE?
DSSP is a database of secondary structure assignments (and much more) for ...
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Is there any python module to assign secondary structures which includes both Polyprolene region as well as individual strand as well?
I wanted to assign secondary structure to set of pdb files. However, DSSP and STRIDE cannot assign for single peptides if it is falling inside single long beta strand or polyprolene region as it does ...
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Detect monomer from from multimer structure in PDB files?
I have a bunch of .pdb files that consist of protein-peptide structures. However, before start working with them I need to clean them. Now, I can easily remove water, ion, or other stuff like BMET, ...
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Why do XRAY (but not CryoEM) structures of ribosome in PDB have 2 assemblies?
When i started programming against PDB i had a mixture of confusion & frustration with the fact that certain cif files contain two actual structures aka ...
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When does a 2D histogram / heatmap take a circular shape?
The above is a 2D histogram of y and z internal coordinates describing the positions of C-alpha atoms involved in hydrogen bonds between antiparallel Beta-strands.
There is no color coding. It is ...
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How can I measure the distance between each pair of carbon alphas in overlayed protein structures?
I am trying to make a figure in which the protein structures are colored by the distance between the calphas in the overlayed structures.
I am comparing our cryoEM structure to that of a previous ...
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How can I calculate the radius of a residue?
I want to read a PDB file and display/render the atoms using a graphics engine.
If I consider each residue in the protein as a solid sphere, what would be the radius of the sphere?
How can I calculate ...
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Installation of Biovia DS visualiser on ubuntu
I am trying to install Biovia DS visualiser2021 on ubuntu 22.04. I used the procedure from the following website
https://askubuntu.com/questions/1175772/cant-install-discovery-studio-visualizer
When I ...
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How to identify different protein domains using HHpred
I am new to HHpred/ analyzing proteins so bare with me. I have been given an uncharacterized protein, whose FASTA sequence I have obtained from Uniprot. I am looking to do the following by using ...
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FoldX PositionScan functions only works for certain position inputs
I'm using the PositionScan function in FoldX 5.0 to calculate delta delta G for some mutants. I'm working with the command prompt in Windows 10. For some reason, this function will only return output ...
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Python script to calculate properties of amino acids and storing them in matrix
I want to make a python script that can get as input sequence of N amino acids, and the output is a matrix of Nx6 containing 6 features.
The features are:
Computed volume
Hydrophobicity
Surface ...
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Differentiating molecules based on peptide sequence? How to annotate?
I want to differentiate between classical class I and non classical class I MHC molecules in a model organism using well conserved structural features within classical MHC I molecules (eg intradomain ...
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Java Protein Comparison Visualisation
I have project where I am required to build a visual analytics tool into an existing Java project to visually compare and analyse protein sequences from SwissProt, GenBank, EMBL etc. (downloaded from ...
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How to see if a gene is the product of copy number variation?
Copy number variation (CNV) is a phenomenon in which sections of the genome are repeated and the number of repeats in the genome varies between individuals.Copy number variation is a type of ...
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How to implement SEG (Wootton and Federhen ,1993) algorithm?
I want to implement SEG in my MATLAB environment and I'm relying on Wootton and Federhen (1993)
Reading the article I cannot succeed to understand what kind of process I have to implement in order to ...
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What's the difference between Procheck and Whatcheck?
I'm currently using Procheck* to check a protein backbone. The process is:
Determine backbone phi, psi, and omega angles
Compare to known angle distributions to identify outliers, and angles in ...
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Possible evaluation or validation of predicted 3D protein structure generated by SCWRL4
I mutated a wild type protein structure using Scwrl4. How can I evaluate or validate the reliability of the predicted structure generated by Scwrl4?
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How to find Wild Type (WT) protein structure on Protein Data Bank (PDB)?
Currently, I am working on Galactose oxidase enzyme for protein docking and I am totally new to it. I have to study how mutation on specific residue will make mutated galactose oxidase better than the ...
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Can I batch output the graph of Secondary Structure in VMD Timeline analysis?
I am using the VMD software, and use "Extension - Analysis - Timeline - Calculate - Calc. Sec. Structure" to visualise the secondary structure of my trajectories.
I need to screenshot to get the ...
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"No records to view" error in the "Drug and Drug Target Mapping" PDB's search engine
I'm using the "Drug and Drug Target Mapping" search engine (http://www.rcsb.org/pdb/ligand/drugMapping.do).
I've noticed that there are some drugs (generic names) that if they appear in the ...
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Reconstruct a protein's 3D structure from a pair-wise distance matrix
What is a good method to reconstruct a protein's 3D structure from a pair-wise distance matrix of residues?
I think the question is self-explanatory. I know of this method
but it seems that it uses ...
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Generating 3D cartesian coordinates of a peptide and computing van der Waal interactions (1-4 atoms) for a given set of dihedral angles?
I wanted to generate 3D Cartesian coordinates of a peptide sequence for fixed bond lengths and bond angles for a given set of backbone dihedral angles and side dihedral angles. I also wanted to ...
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What tool(s) can I use to use a .faa file to feed into JSMol?
JSMol, the molecular modelling software, requires PDB file format to work and render the graphics. Currently, I am writing an annotation software - backend in Perl - that takes in a .faa file (fasta ...
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What are all the proteins used to train Alphafold 2?
I want to identify the proteins used on AlphaFold2. The website says it was trained on PDB files from before April 30th 2018, and templates that are used are from no later than Feb 15 2021 (although ...
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How to create an Alchem configuration file for NamD simulation?
I am trying to use NamD for Alchem simulation for a bilayer system. I am using the script below as the configuration file, but after the minimization step, I am getting this error: "FATAL ERROR: ...
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How to identify most important Amino Acid residues in a given protein?
Continuing from the title, in my context, important means that changing the set of AAs (either or one more many) changes the domain and/or fold and/or function and/or family etc.
I noticed that there ...
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Unable to install OpenBabel
I am working on building a script that tests the binding affinity of protein-ligand pairs generated by our ML model as positive/negative binding annotations. One of the steps in doing so requires the ...
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Chimera- How to go about changing the threshold of the EM map?
It is my first time using Chimera. I have uploaded a PDB file on to Chimera and opened it up on the software. I need to change the threshold of the EM map so that I can analyze what the EM map would ...
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Extracting and analyzing structure data of multiple proteins from PDB using Python
I am new to programming and I am given the task to extract structural data of soluble proteins from PDB and then shortlist the soluble enzymes from the extracted data set for further classification ...
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Issues with AutoDock Vina
I am trying to use AutoDock Vina to do docking however I am getting this error. I would really appreciate any help as I have not been able to resolve this error despite trying numerous times.
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Extract only the amino acid residues on the surface of protein structure data
I'd like to use protein structure data from PDBs visualized by Chimera to do two things.
I'd be happy to learn the appropriate tools and methods.
・Mapping information about amino acids present on ...
