Document Detail

Reconstruction of the 3D coordinates of alpha-carbon atoms of proteins from a pair of stereographic figures.
MedLine Citation:
PMID:  9007689     Owner:  NLM     Status:  MEDLINE    
In an attempt to promptly use the experimentally determined structures of proteins in modeling studies, we have developed the program ReconstC alpha to generate the 3D coordinates of alpha-carbon atoms from a pair of stereographic figures. Calculations of the 3D coordinates were performed by estimating the stereo parameters systematically. Geometrical features of C alpha traces were used to evaluate the integrity of the calculated structure. The program was applied to four kinds of protein structures to examine the performance. It was found that the root-mean-square deviation of atomic positions between constructed and reference crystal structures ranged from 0.36 to 0.78 A. The range represents a reasonable accuracy and its automatic feature suggests that our approach would be expedient for providing initial structures for protein modeling studies.
Y Iwata; A Kasuya; S Miyamoto
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  Journal of computer-aided molecular design     Volume:  10     ISSN:  0920-654X     ISO Abbreviation:  J. Comput. Aided Mol. Des.     Publication Date:  1996 Dec 
Date Detail:
Created Date:  1997-04-01     Completed Date:  1997-04-01     Revised Date:  2007-11-15    
Medline Journal Info:
Nlm Unique ID:  8710425     Medline TA:  J Comput Aided Mol Des     Country:  NETHERLANDS    
Other Details:
Languages:  eng     Pagination:  558-66     Citation Subset:  IM    
Exploratory Chemistry Research Laboratories, Sankyo Co., Ltd., Tokyo, Japan.
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MeSH Terms
Crystallography, X-Ray
Drug Design
Evaluation Studies as Topic
Image Processing, Computer-Assisted / methods*,  statistics & numerical data
Magnetic Resonance Spectroscopy
Models, Molecular*
Molecular Structure
Protein Conformation
Proteins / chemistry*
Reg. No./Substance:

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