Constraining binding hot spots: NMR and molecular dynamics simulations provide a structural explanation for enthalpy-entropy compensation in SH2-ligand binding

Journal of the American Chemical Society

Volumn 132, Issue 32, 2010, Pages 11058-11070

  Ward, Joshua M ^a   Gorenstein, Nina M ^a   Tian, Jianhua ^b   Martin, Stephen F ^b   Post, Carol Beth ^a  

^a PURDUE UNIVERSITY   (United States)

^b UNIVERSITY OF TEXAS AT AUSTIN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENTHALPIES; BINDING FREE ENERGY; BINDING INTERFACE; BINDING POCKETS; BINDING RESIDUES; BINDING THERMODYNAMICS; CHAIN DYNAMICS; CONFORMATIONAL CONSTRAINTS; CRYSTALLOGRAPHIC STRUCTURE; ENSEMBLE AVERAGES; ENTHALPY-ENTROPY COMPENSATION; HOT SPOT; LIGAND BINDING; MOLECULAR DYNAMICS SIMULATIONS; NMR CHEMICAL SHIFTS; NMR SPECTROSCOPY; NON-HYDROGEN ATOMS; PHOSPHOTYROSINE; PREORGANIZATION; PROTEIN DYNAMICS; RELAXATION STUDIES; ROOT MEAN SQUARED; SH2 DOMAIN; STRUCTURAL EXPLANATION; STRUCTURAL PERTURBATION; STRUCTURE AND DYNAMICS;

CALORIMETRY; CHEMICAL SHIFT; COMPLEXATION; CONFORMATIONS; CRYSTAL ATOMIC STRUCTURE; DYNAMICS; ENTHALPY; ENTROPY; LIGANDS; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PEPTIDES; RIGID STRUCTURES;

BINDING ENERGY;

LIGAND; PEPTIDE DERIVATIVE; PHOSPHOTYROSINE;

ARTICLE; CHEMICAL STRUCTURE; CRYSTAL STRUCTURE; ENTHALPY; ENTROPY; LIGAND BINDING; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE; PEPTIDE ANALYSIS; PROTEIN BINDING; SIMULATION; THERMODYNAMICS;

ENTROPY; LIGANDS; MOLECULAR DYNAMICS SIMULATION; NUCLEAR MAGNETIC RESONANCE, BIOMOLECULAR; ONCOGENE PROTEIN PP60(V-SRC); PROTEIN BINDING; SRC HOMOLOGY DOMAINS;

EID: 77955567116     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja910535j     Document Type: Article

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