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Titolo:
RECONSTRUCTION OF THE 3D COORDINATES OF ALPHA-CARBON ATOMS OF PROTEINS FROM A PAIR OF STEREOGRAPHIC FIGURES
Autore:
IWATA Y; KASUYA A; MIYAMOTO S;
Indirizzi:
SANKYO CO LTD,EXPLORATORY CHEM RES LABS,SHINAGAWA KU,1-2-58 HIROMACHITOKYO 140 JAPAN SANKYO CO LTD,EXPLORATORY CHEM RES LABS,SHINAGAWA KU TOKYO 140 JAPAN
Titolo Testata:
Journal of computer-aided molecular design
fascicolo: 6, volume: 10, anno: 1996,
pagine: 558 - 566
SICI:
0920-654X(1996)10:6<558:ROT3CO>2.0.ZU;2-P
Fonte:
ISI
Lingua:
ENG
Soggetto:
3-DIMENSIONAL STRUCTURE; CRYSTAL-STRUCTURE; RESOLUTION; NEUROTOXIN; PROTEASE; HIV-1;
Keywords:
MOLECULAR MODELING; STEREOGRAPHIC FIGURE; CA TRACE; ROOT-MEAN-SQUARE DEVIATION;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
10
Recensione:
Indirizzi per estratti:
Citazione:
Y. Iwata et al., "RECONSTRUCTION OF THE 3D COORDINATES OF ALPHA-CARBON ATOMS OF PROTEINS FROM A PAIR OF STEREOGRAPHIC FIGURES", Journal of computer-aided molecular design, 10(6), 1996, pp. 558-566

Abstract

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 wereperformed by estimating the stereo parameters systematically. Geometrical features of C-alpha traces were used to evaluate the integrity ofthe 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 Angstrom. 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.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 10/07/20 alle ore 19:14:17