Comparison of Automatic Three-Dimensional Model Builders Using 639 X-ray Structures

1994 ◽  
Vol 34 (4) ◽  
pp. 1000-1008 ◽  
Author(s):  
Jens Sadowski ◽  
Johann Gasteiger ◽  
Gerhard Klebe
2003 ◽  
Vol 31 (4) ◽  
pp. 791-794 ◽  
Author(s):  
L.J. Beamer

Human bactericidal/permeability-increasing protein (BPI) belongs to a family of mammalian lipopolysaccharide-binding and lipid transport proteins. Recent sequence database searches indicate that several other protein families, including the palate, lung and nasal epithelial clone (PLUNC), parotid secretory protein (PSP) and BPI-like proteins, are likely to share the BPI fold, which was determined through X-ray crystallographic studies. As the single representative of its fold family of known structure, the three-dimensional model of BPI suggests structural features that are likely to be conserved across this large and varied group of proteins.


The first part of this work described the analysis of the structure by trial and gave some account of the experimental measurements. It was shown that in contrast with planar aromatic structures like naphthalene and diphenyl, the dibenzyl molecule in the crystal extends in three dimensions. In the molecular model which gave the best explanation of the results the planes of the benzene rings were at right angles to the plane containing the zig-zag of the connecting CH 2 groups. On the basis of this approximation the experimentally determined structure factors for three zones of reflections have now been subjected to a double Fourier analysis, and the results, given below, lead to a more precise definition of the orientation and give a more direct approach to the details of the molecular structure and dimensions. In the final result the regular three-dimensional model is slightly modified, the planes of the benzene rings being apparently turned from 13° to 16° out of the symmetrical position.


2004 ◽  
Vol 10 (S02) ◽  
pp. 1514-1515 ◽  
Author(s):  
Karine M Valentijn ◽  
Roman Koning ◽  
Yvonne Derks ◽  
Jan M Van Doorn ◽  
Theo P Van der Krift ◽  
...  

Extended abstract of a paper presented at Microscopy and Microanalysis 2004 in Savannah, Georgia, USA, August 1–5, 2004.


Nature ◽  
1958 ◽  
Vol 181 (4610) ◽  
pp. 662-666 ◽  
Author(s):  
J. C. Kendrew ◽  
G. Bodo ◽  
H. M. Dintzis ◽  
R. G. Parrish ◽  
H. Wyckoff ◽  
...  

Sign in / Sign up

Export Citation Format

Share Document