Skip to main content

Homology model validation

Image
By
Homology model can be validated in multiple ways.

Here you will find useful description on how to validate your homology model.

Web-servers:

This metaserver runs 6 programs for checking and validating protein structures during and after model refinement.
  1. PROCHECK : Checks the stereochemical quality of a protein structure by analyzing residue-by-residue geometry and overall structure geometry.
  2. WHAT_CHECK : Derived from a subset of protein verification tools from the WHATIF program (Vriend, 1990), this does extensive checking of many sterochemical parameters of the residues in the model.
     
  3. ERRAT : Analyzes the statistics of non-bonded interactions between different atom types and plots the value of the error function versus position of a 9-residue sliding window, calculated by a comparison with statistics from highly refined structures.
     
  4. VERIFY_3D : Determines the compatibility of an atomic model (3D) with its own amino acid sequence (1D) by assigning a structural class based on its location and environment (alpha, beta, loop, polar, nonpolar etc) and comparing the results to good structures.
     
  5. PROVE : Calculates the volumes of atoms in macromolecules using an algorithm which treats the atoms like hard spheres and calculates a statistical Z-score deviation for the model from highly resolved (2.0 Å or better) and refined (R-factor of 0.2 or better) PDB-deposited structures.
     
  6. CRYST1 record matches : Considers the CRYST1 record and search the entire PDB for matches and report these as possibly similar structures.
     
  7. Ramachandran Plot : Produce an interactive Ramachandran plot. Also a standalone server linked above.
  • RAMPAGE : Ramachandran Plot Analysis


It will give Overall model quality and
Z-scores of complete PDB

Local model quality.
Labels:

Comments

Post a Comment

Most Viewed Post

How to keep chain ID / IDs in GROMACS?

By
In GROMACS , while converting pdb file (monomer or multimer) into .gro file, it do not preserve the chain ID information. Due to the lack of chain ID information, pdb file retrieved from .gro file at any stage of the simulation has missing chain IDs and pdb file can not be visualized properly in PYMOL / RASMOL . There are two ways to convert .gro file into .pdb Lets say your protein name is xyz.pdb 1] gmx editconf -f xyz.gro -o xyz.pdb 2] gmx trjconv -f  xyz.gro -o xyz.pdb -s xyz.tpr Only ' trjconv ' will retrieve the chain ID information for all the chains. and not ' editconf '. If you have monomer protein and wish to assign any chain ID then following command will be of your interest: gmx editconf -f xyz.gro -o xyz.pdb -label [ chain-ID ]
Post a Comment
Read more

GNUPLOT: How to draw trend line?

By
How to draw trend line in the GNUPLOT? If you like to plot graphs in gnuplot and dont know how to plot trendline then here you are. Follow the steps mentioned below... 1. You should have a files with X and Y values 2. Open GNUPLOT (Operating system dosen't change anything here. It works on all systems) 3. Type the command in the gnuplot terminal Lets say I have a file for eg. '1.txt' p '1.txt' u 1:2 w d title '', '1.txt' u 1:2 smooth acsplines title '1.txt' OR p '1.txt' u 1:2 w d title '', '1.txt' u 1:2 smooth bezier title '1.txt' It will plot as below...
Post a Comment
Read more

Python : Turtle tree

By
Turtle module can be used to draw some very nice patterns in Python. Following are some examples with code. ==================== import turtle import random t = turtle.Turtle( shape = "circle" ) t.lt( 90 ) lv = 14 l = 120 s = 30 t.color( 'indigo' ) t.width(lv) t.penup() t.bk(l) t.pendown() t.fd(l) def draw_tree ( l , level ): width = t.width() # save the current pen width t.width(width * 3.0 / 4.0 ) # narrow the pen width l = 3.0 / 4.0 * l #t.color(R,G,B) #provide the RGB numbers t.color(random.random(), random.random(), random.random()) t.lt(s) t.fd(l) if level < lv: draw_tree(l, level + 1 ) t.color(random.random(), random.random(), random.random()) t.bk(l) t.rt( 2 * s) t.fd(l) if level < lv: draw_tree(l, level + 1 ) t.color(random.random(), random.random(), random.random()) t.bk(l) t.lt(s) t.width(width) # restore the previous pen width t.speed( "fastest" ) draw_tree(l, 5 ) turtle.done() ===========
Post a Comment
Read more

MD convert (xtc to dcd)

By
CATDCD program can be used to convert one file format to another file format. For example: How to convert trajectory output of GROMACS .xtc format into NAMD .dcd format ==== /path/to/catdcd -o /path/to/save/file/abc.dcd -xtc /input/path/to/save/file/abc.xtc ==== How to install CATDCD? Follow the link-   https://www.ks.uiuc.edu/Development/MDTools/catdcd/ Download the catdcd-X.Xx.tar.gz Extract all files from the tar. Locate the catdcd file. It should be in directory :  catdcd-4.0b/LINUXAMD64/bin/catdcd4.0/ Source the catdcd in your bashrc: export PATH="/path/to/catdcd/directory/:$PATH"
Post a Comment
Read more

USA COVID Tracking state-level COVID-19 case testing data

By
 
Post a Comment
Read more

Science News

Enter your email address:

PhD Vacancy Bioinformatics

PhD Vacancy Chemoinformatics