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Questions tagged [pdb]

Protein Data Bank, a publically available database of molecular structures of proteins

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How do I seperate different parts(segments) that are labeled as a single chain into different chains in PDB?

Guys. I'm a freshman here,right now I got some problem related to docking.It's that,firstly,sevaral different domains were docked together,however,after that some of these parts became a new chain ...
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1answer
33 views

How many proteins on PDB have unknown function?

I was wondering how many of the files in the Protein Data Bank (PDB) have unknown function. The only paper I can find from an internet search is this one from 2012, which I assume might be outdated. I’...
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Naming of Secondary Structure Elements

I have 2 questions regarding the naming of secondary structure elements ($\alpha$-helix and $\beta$-sheets), like helix C or sheet 2, which are often used in publications. Example protein: CYP1A2 ...
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1answer
27 views

How to edit manually pdb structures?

I would like to manually movement some b-sheets from a 3D structure of my PDF protein to represent a change in its structure.There some tool i can do that?
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1answer
26 views

How many different chains exist within a specific pdb file?

More specifically, if we want to understand the different chains within a protein, is it enough to look at the fourth column of all the lines that start with "ATOM" in a pdb file, and see how many ...
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1answer
224 views

Can pymol show cartoon (secondary structure) for a pdb of multiple frames?

I am using pymol to visualise the secondary structure of protein using its cartoon representation. The ...
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2answers
947 views

How can I evaluate the hydrophobicity and/or surface charge of a protein?

How should I evaluate protein surfaces in terms of hydrophobicity and surface charge properties of the surface. Particularly I am looking to compare hydrophobic patches or surface charge between two ...
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1answer
83 views

How to conduct PSI-BLAST for a given protein sequence against bacterial protein database only?

I have a list of 100+ proteins and I need to conduct psi-blast for each one of them against "bacterial proteins" only. I went to NCBI's protein blast tool, but couldn't figure out how to select/limit ...
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1answer
92 views

How to convert PDB file of Amino Acids to rotamer tuples list of all AAs instances

Either by Python command, or via specific application (like Chimera) publicly available. Please provide example or link to one of. I have to detect AA location within MAP (density) 3D matrix. And to ...
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93 views

How can I perform a 1:1 sequence-structure alignment for a pdb template dimer and homologous dimer sequence?

I have: 1. A PDB dimer protein structure template of a real solved protein. 2. An unsolved, but highly homologous dimer protein (>90% sequence identity.) How can I use MODELLER to make a theoretical ...
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0answers
97 views

How does RCSB determine the origin of the Cartesian coordinate system utilized in all PDB files

When perusing through the text version of a PDB file, I noticed in records that begin with "ATOM," there are x, y, and z coordinates for these atoms. How is the origin of each molecule's Cartesian ...
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2answers
414 views

How to obtain a list of proteins sorted by the ~1400 unique protein folds?

The databases CATH and SCOP both have around 1400 unique protein folds recorded from analysis of the PDB. However, I do not see any method to access this particular data. A list of each of the 1400 ...
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1answer
48 views

How to predict Protein-Protein Interactions from a pair of gene symbols?

I have a list of pairs of gene symbols who interact (putatively) and would like to assign each pair a score (and record other details) based on the predicted Protein-Protein Interaction (PPI). The ...
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2answers
867 views

How to build a trimeric protein structure from monomeric PDB file?

Problem: I have a PDB file, with a monomer, but I would like to show the entire structure - which is trimeric - but I don't understand how to merge/build or combine the monomeric units to its full ...
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1answer
683 views

Do residue sequence numbers in PDB files correspond to the positions in the backbone?

In other words if two residues have sequence numbers, say, 20 and 21 then are they next to each other in the backbone? If no (or not necessarily) then is there any way to find consecutive residues ...
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1answer
3k views

What is “chain identifier” in PDB?

The PDB file format is explained here. My question is what "chain identifier" is exactly? What is the difference between two residues which have the same sequence number but different chain ...
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79 views

How to get a pdb file of a single atom?

I am trying to get a pdb file that contains a single atom, it doesn't matter if it's Hydrogen or another atom. How can I obtain this? Are there any pdb files with just a single atom available to ...
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1answer
65 views

how to reconcile PDB structures' sequences via Uniprot references?

I’m trying to reconcile structures in PDB entries with their sequences as reported in their chemList.polymer.dbref entries. E.g.: considering structures for HIV ...
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2answers
388 views

Counting the number of hydrogen bonds of multiple PDB files

I've been trying to figure out a systematic way to count the number of hydrogen bonds for multiple PDB files. DSSP shows me the total number of hydrogen bonds when I make ...
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1answer
313 views

How can I compare the STRIDE and DSSP output files of a particular pdb file?

I have the pdb file of H-ras protein 5P21.pdb. I am supposed to compare the output of DSSP and STRIDE files after feeding this pdb file to respective servers. My question is how to make a quick ...
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2answers
1k views

Proteins with alpha helices alone and beta sheets alone?

I would like to see some examples of proteins with PDB ID so that I can download and see them in VMD software. I need some proteins with alpha helix only and proteins with beta sheets alone.
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1answer
69 views

PDB file SEQRES have different data?

In PDB file, SEQRES represent the aminoacids but some pdb file present the "GLC" and some other. for example ...
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2answers
2k views

MOL2 to PDBQT conversion via OpenBabel and MGLTools removes hydrogen atoms

I am trying to convert a MOL2 file (includes partial charges and hydrogen atoms) into a PDBQT file for re-scoring in AutoDock Vina. However, both approaches that I tried don't keep the hydrogen atoms ...
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2answers
67 views

How to find a PDB structure of a protease with a peptide like inhibitor

I wonder how, for purposes of just illustrating some concepts like substrate alignment in the catalytic triad active site, I can quickly and efficiently find a protease structure (irrelevant of what ...
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3answers
404 views

Protein structures given in PDB and SNP's

There are millions of proteins given in PDB, the sequence for which we can download in FASTA format. There are also hundreds of SNP's given in NCBI dbSNP. My question is whether the proteins in PDB ...
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1answer
212 views

Color van der waals bonds in swiss PdbViewer

I'm trying to color certain amino acid's van der waals bonds as in the following picture: can anybody please describe the steps to accomplish that?
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2answers
254 views

PDB file for Osteopontin (SPP1)

I am looking for PDB file for Osteopontin (SPP1). The entry- 3CXD shows the structure of an Osteopontin antibody, not of the protein itself. Thanks
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1answer
157 views

How to parse SCOP parseable files PDB residue identifiers?

I am trying to parse the SCOP parseable files, specifically dir.des.scop.txt ver 1.75. But, I have been facing problems with the PDB residue identifiers in the file. This is a tab limited file and the ...
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1answer
63 views

Where can I find pdb files for macromolecules like receptors?

I have tried going to the RCSB website and quite frankly it was useless since when I looked up receptors like say the metabotropic glutamate receptor 2 (mGluR2) I got no helpful results.
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1answer
99 views

Parse PDB using DSR-PDB Library

I'm trying to parse ATOM section of a PDB file. I'm using the dsr-pdb library for this purpose. I've encountered a problem. This library interprets CD1 atom of ILE ...
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2answers
368 views

Can two protein secondary structures “overlap” in the PDB?

I have a technical question regarding the syntax in Protein Data Bank files. In the protein with PDB# 1AE9 (pdb file), there are two lines in the .pdb file: ...
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4answers
677 views

Compressing structural information in PDB files

There seems to be a lot of redundancy in PDB files. These files can of course be compressed with general-purpose compression programs like gzip, but I can't help but imagine that these tools are ...
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1answer
143 views

How do I prepare a PDB for submission to the Protein Data Bank?

I have a couple structures that are nearly ready to be deposited in the PDB. Out of curiosity, I ran them through the ADIT's precheck tool and they failed with one error after another, as I lacked ...
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2answers
780 views

How can I pare down a PDB file in Python to only include specific residues?

I'm trying to make a script that will take a MTZ file (reflections), convert it into a CCP4 map, then pare that map down to only encompass a desired area to cut down on the size of my PyMol session ...