Determination of the Active Site Protonation State of β-Secretase from Molecular Dynamics Simulation and Docking Experiment: Implications for Structure-Based Inhibitor Design

Journal of the American Chemical Society

Volumn 125, Issue 52, 2003, Pages 16416-16422

  Park, Hwangseo ^a   Lee, Sangyoub ^a  

^a Seoul National University   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

PATHOGENESIS; PROTONATION;

CATALYSIS; COMPUTER SIMULATION; CRYSTAL STRUCTURE; DISEASES; DRUG PRODUCTS; ENZYME INHIBITION; HYDROGEN BONDS; IONIZATION; MOLECULAR DYNAMICS; NEUROLOGY; REACTION KINETICS; THERMODYNAMICS;

ENZYMES;

AMYLOID BETA PROTEIN; ASPARTIC ACID; ASPARTIC PROTEINASE; BETA SECRETASE; BETA SECRETASE INHIBITOR; HYDROXYL GROUP; OM 00 3; OM 99 2; PIPERAZINE DERIVATIVE; PROTEINASE; PROTEINASE INHIBITOR; PROTON; SECRETASE; UNCLASSIFIED DRUG; WO 02088101;

ALZHEIMER DISEASE; ARTICLE; BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CRYSTAL STRUCTURE; DRUG CONFORMATION; DRUG DESIGN; ENERGY TRANSFER; ENZYME ACTIVE SITE; ENZYME INHIBITION; ENZYME STRUCTURE; HYDROGEN BOND; METABOLISM; MOLECULAR DYNAMICS; PROTON TRANSPORT; STRUCTURE ACTIVITY RELATION; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY;

AMYLOID PRECURSOR PROTEIN SECRETASES; ASPARTIC ENDOPEPTIDASES; BINDING SITES; COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; DRUG DESIGN; ENDOPEPTIDASES; HYDROGEN BONDING; MODELS, MOLECULAR; PROTEASE INHIBITORS; PROTONS; STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS;

EID: 0347694970     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0304493     Document Type: Article

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