Multistep modeling of protein structure:  application to bungarotoxin.
Modelling of bungarotoxin in atomic details is presented in this article.  The model-building procedure utilizes the low-resolution crystal coordinates of the c-alpha atoms of bungarotoxin, sequence homology within the neurotoxin family, as well as high-resolution x-ray diffraction data of cobratoxin and erabutoxin.  Our model-building procedure involves:  (a) principles of comparative modelling, (b) embedding procedures of distance geometry, and (c) use of molecular mechanics for optimizing packing.  The model is not only consistent with the c-alpha coordinates of crystal structure, but also agrees with solution conformational features of the triple-stranded beta sheet as observed by NOE measurements.
Srinivasan
S
S
Unit of Theoretical Biology, Roswell Park Memorial Institute, Buffalo, NY 14263, USA.
Shibata
M
M
Rein
R
R
D002038:Bungarotoxins / Q000737:chemistry*; D003039:Cobra Neurotoxin Proteins / Q000737:chemistry*; D003196:Computer Graphics; D003198:Computer Simulation; D004870:Erabutoxins / Q000737:chemistry*; D008958:Models, Molecular; D011487:Protein Conformation; D017433:Protein Structure, Secondary; D017434:Protein Structure, Tertiary; D014961:X-Ray Diffraction
D002038:Bungarotoxins; D003039:Cobra Neurotoxin Proteins; D004870:Erabutoxins