Nature of allosteric inhibition in glutamate racemase: Discovery and characterization of a cryptic inhibitory pocket using atomistic MD simulations and p Ka calculations

Journal of Physical Chemistry B

Volumn 115, Issue 13, 2011, Pages 3416-3424

  Whalen, Katie L ^a   Tussey, Kenneth B ^b   Blanke, Steven R ^a,c   Spies, M Ashley ^a,c  

^a Department of Biochemistry ^*  (United States)

^b Center for Biophysics and Computational Biology   (United States)

^c UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BACILLI; BACTERIOLOGY; BINDING ENERGY; CELL MEMBRANES; ELECTROPHORESIS; ENZYMES; MOLECULAR DYNAMICS; ORGANIC ACIDS;

ACTIVE SITE; ALLOSTERIC INHIBITION; ALLOSTERIC REGULATION; ALLOSTERY; BACILLUS ANTHRACIS; BACILLUS SPORE; BACTERIAL CELLS; BINDING MODES; CONFORMATIONAL CHANGE; DIPICOLINIC ACIDS; DRUG DEVELOPMENT; DRUG TARGETS; MD SIMULATION; MOLECULAR DYNAMICS SIMULATIONS; MULTIPLE DOCKING; POLYACRYLAMIDE GEL ELECTROPHORESIS; RACEMASE; SITE DIRECTED MUTAGENESIS; STRUCTURE-BASED DRUG DESIGN;

ENZYME INHIBITION;

EID: 79953276827     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp201037t     Document Type: Article

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