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Titolo:
A novel interactive tool for rigid-body modeling of multi-domain macromolecules using residual dipolar couplings
Autore:
Dosset, P; Hus, JC; Marion, D; Blackledge, M;
Indirizzi:
CEA, CNRS, Inst Biol Struct Jean Pierre Ebel, F-38027 Grenoble, France CEA Grenoble France F-38027 t Jean Pierre Ebel, F-38027 Grenoble, France
Titolo Testata:
JOURNAL OF BIOMOLECULAR NMR
fascicolo: 3, volume: 20, anno: 2001,
pagine: 223 - 231
SICI:
0925-2738(200107)20:3<223:ANITFR>2.0.ZU;2-Z
Fonte:
ISI
Lingua:
ENG
Soggetto:
LONG-RANGE ORDER; PROTEIN-STRUCTURE; ROTATIONAL DIFFUSION; STRUCTURE REFINEMENT; MOLECULAR ALIGNMENT; NMR RELAXATION; ORIENTATION; DEPENDENCE; RESTRAINTS; COMPLEXES;
Keywords:
alignment tensor; liquid crystal; modular domains; partial alignment; residual dipolar coupling; rigid body modeling;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Life Sciences
Citazioni:
34
Recensione:
Indirizzi per estratti:
Indirizzo: Blackledge, M CEA, CNRS, Inst Biol Struct Jean Pierre Ebel, 41 Rue Jules Horowitz, F-38027 Grenoble, France CEA 41 Rue Jules Horowitz Grenoble France F-38027 e, France
Citazione:
P. Dosset et al., "A novel interactive tool for rigid-body modeling of multi-domain macromolecules using residual dipolar couplings", J BIOM NMR, 20(3), 2001, pp. 223-231

Abstract

Residual dipolar couplings (RDC), measured by dissolving proteins in dilute liquid crystal media, or by studying naturally paramagnetic molecules, have rapidly become established as routine measurements in the investigation of the structure of macromolecules by NMR. One of the most obvious applications of the previously inaccessible long-range angular information affordedby RDC is the accurate definition of domain orientation in multi-module macromolecules or complexes. In this paper we describe a novel program developed to allow the determination of alignment tensor parameters for individual or multiple domains in macromolecules from residual dipolar couplings andto facilitate their manipulation to construct low-resolution models of macromolecular structure. For multi-domain systems the program determines the relative orientation of individual structured domains, and provides graphical user-driven rigid-body modeling of the different modules relative to thecommon tensorial frame. Translational freedom in the common frame, and equivalent rotations about the diagonalized (x,y,z) axes are used to position the different modules in the common frame to find a model in best agreementwith experimentally measured couplings alone or in combination with additional experimental or covalent information.

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Documento generato il 19/09/20 alle ore 07:38:30