Catalogo Articoli (Spogli Riviste)

OPAC HELP

Titolo:
CORCEMA EVALUATION OF THE POTENTIAL ROLE OF INTERMOLECULAR TRANSFERRED NOESY IN THE CHARACTERIZATION OF LIGAND-RECEPTOR COMPLEXES
Autore:
CURTO EV; MOSELEY HNB; KRISHNA NR;
Indirizzi:
UNIV ALABAMA,DEPT BIOCHEM & MOL GENET,933 S 19TH ST BIRMINGHAM AL 35294 UNIV ALABAMA,DEPT BIOCHEM & MOL GENET BIRMINGHAM AL 35294 UNIV ALABAMA,CTR COMPREHENS CANC BIRMINGHAM AL 35294
Titolo Testata:
Journal of computer-aided molecular design
fascicolo: 5, volume: 10, anno: 1996,
pagine: 361 - 371
SICI:
0920-654X(1996)10:5<361:CEOTPR>2.0.ZU;2-J
Fonte:
ISI
Lingua:
ENG
Soggetto:
RELAXATION-MATRIX ANALYSIS; NUCLEAR-MAGNETIC-RESONANCE; OVERHAUSER EFFECT SPECTRA; CONFORMATIONAL EXCHANGE; 3-DIMENSIONAL STRUCTURES; PEPTIDE ANTIGENS; BINDING-SITE; NMR; REFINEMENT; ANTIBODIES;
Keywords:
CONFORMATIONAL EXCHANGE; COMPLETE RELAXATION MATRIX; CORCEMA; HINGE-BENDING; TRANSFERRED NOESY; STRUCTURE-BASED DRUG DESIGN BY NMR; LIGAND-RECEPTOR COMPLEXES;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
50
Recensione:
Indirizzi per estratti:
Citazione:
E.V. Curto et al., "CORCEMA EVALUATION OF THE POTENTIAL ROLE OF INTERMOLECULAR TRANSFERRED NOESY IN THE CHARACTERIZATION OF LIGAND-RECEPTOR COMPLEXES", Journal of computer-aided molecular design, 10(5), 1996, pp. 361-371

Abstract

We report a theoretical characterization of the intermolecular transferred NOESY (inter-TrNOESY) between ligands and receptor macromolecules that bind reversibly, using a COmplete Relaxation and ConformationalExchange MAtrix (CORCEMA) theory developed in our laboratory. We examine the dependence of inter-TrNOESY on the dissociation constant, off-rate, ligand-to-receptor ratio, and distance variations between protons of interacting species within the complex. These factors are analyzed from simulations on two model systems: (i) neuraminidase complexed to a transition-state analogue; and (ii) thermolysin complexed to a leucine-based inhibitor. The latter case utilizes a three-state model of interaction to simulate the effect of hinge-bending motions on the inter-TrNOESY. Our calculations suggest a potential role for inter-TrNOESY (when observable) and CORCEMA analysis in properly docking the ligand within the active si ce, and in refining the conformation of the ligand-receptor (active-site) complex. These findings have implications on the structure-based design of ligands (e.g., inhibitors) reversibly binding to receptors (e.g., enzymes).

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 16/07/20 alle ore 16:05:40