Molecular Sombreros of 1CRL

Citation Author(s):
Karsten
Schatz
Michael
Krone
Tabea
Bauer
Valerio
Ferrario
Jürgen
Pleiss
Thomas
Ertl
Submitted by:
Karsten Schatz
Last updated:
Tue, 03/26/2019 - 10:56
DOI:
10.21227/0jvy-2c24
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License:
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Abstract 

This dataset presents results of the Molecular Sombrero method, which simplifies protein cavities into an abstract, hat-like shape.

Instructions: 

This dataset contains results of the Molecular Sombreros method.

It contains 8 different triangle meshes. Two of them represent the surfaces of the original protein in different color modes (1crl_bfactor.ply and 1crl_height.ply). The others are the molecular sombreros of the catalytic binding site of the protein, using different values for the brim radius:

somb0: exit radius determined from the cavity exit in the mesh.

somb1: bottleneck radius of the cavity

somb2 exit radius of the cavity according to CAVER

To view the files, open the .ply files with MeshLab or other mesh rendering software capable of displaying ply-files.

We recommend MeshLab as it automatically loads the correct vertex colors.