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Titolo:
Modeling of the metallo-beta-lactamase from B-fragilis: Structural and dynamic effects of inhibitor binding
Autore:
Salsbury, FR; Crowley, MF; Brooks, CL;
Indirizzi:
Scripps Clin & Res Inst, Dept Mol Biol, La Jolla, CA 92037 USA Scripps Clin & Res Inst La Jolla CA USA 92037 iol, La Jolla, CA 92037 USA
Titolo Testata:
PROTEINS-STRUCTURE FUNCTION AND GENETICS
fascicolo: 4, volume: 44, anno: 2001,
pagine: 448 - 459
SICI:
0887-3585(20010901)44:4<448:MOTMFB>2.0.ZU;2-N
Fonte:
ISI
Lingua:
ENG
Soggetto:
MOLECULAR-DYNAMICS; BACTEROIDES-FRAGILIS; CRYSTAL-STRUCTURE; BACILLUS-CEREUS; AB-INITIO; RESOLUTION; PROTEINS; ANGSTROM;
Keywords:
metallo-beta-lactamase; B. fragilis; molecular dynamics; locally enhanced sampling;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Life Sciences
Citazioni:
23
Recensione:
Indirizzi per estratti:
Indirizzo: Brooks, CL Scripps Clin & Res Inst, Dept Mol Biol, TPC6,10550 N Torrey Pines Rd, La Jolla, CA 92037 USA Scripps Clin & Res Inst TPC6,10550 N Torrey Pines Rd La Jolla CA USA 92037
Citazione:
F.R. Salsbury et al., "Modeling of the metallo-beta-lactamase from B-fragilis: Structural and dynamic effects of inhibitor binding", PROTEINS, 44(4), 2001, pp. 448-459

Abstract

The structure and dynamics of an inhibitor-bound complex of the metallo-beta -lactamase from Bacteroides fragilis are studied by using molecular dynamics. A search of the conformational space was performed to obtain three distinct models of the complex, which were then subjected to solvated molecular dynamics. A solvated molecular dynamics study of the apo protein was performed to serve as a baseline for comparison with the bound simulations. Wefind loop conformation changes due to binding as well as a decrease in flexibility of the protein as a whole and especially in the major loop of the beta -lactamase. We report the structural and dynamical features of the inhibitor-bound and apo, models, as well as experimentally measurable quantities, which should be capable of distinguishing the two binding modes we havedetermined. Proteins 2001;44:448-459. (C) 2001 Wiley-Liss,Inc.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 06/04/20 alle ore 01:35:55