Molecular modeling of the reaction pathway and hydride transfer reactions of HMG-CoA reductase

Biochemistry

Volumn 51, Issue 40, 2012, Pages 7983-7995

  Haines, Brandon E ^a   Steussy, C Nicklaus ^b   Stauffacher, Cynthia V ^b   Wiest, Olaf ^a  

^a UNIVERSITY OF NOTRE DAME   (United States)

^b PURDUE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACID-BASE CHEMISTRY; ACIDIC GROUPS; ACTIVE SITE; B3LYP/6-31G; COFACTORS; COMPLEX REACTIONS; COMPUTATIONAL STUDIES; ELECTROSTATIC ENVIRONMENTS; ENERGY PROFILE; ENZYMATIC REACTION; ENZYME ACTIVE SITES; FOUR-ELECTRON REDUCTION; FREE-ENERGY CALCULATIONS; HMG-COA REDUCTASE; HYDRIDE TRANSFERS; HYDRIDE-TRANSFER REACTION; LIVER ALCOHOL DEHYDROGENASE; MEVALONATE; MOLECULAR DYNAMICS SIMULATIONS; OXYANION HOLE; PROTONATED; QUANTUM MECHANICAL; REACTION PATHWAYS; REDOX STATE; SURFACE AREA; TRANSITION STATE;

ACTIVATION ENERGY; ALDEHYDES; CATALYSIS; ENZYMES; MOLECULAR DYNAMICS; ORGANIC COMPOUNDS; PROTONATION; QUANTUM THEORY; RATE CONSTANTS; X RAY CRYSTALLOGRAPHY;

HYDRIDES;

ALDEHYDE; HYDROXYMETHYLGLUTARYL COENZYME A REDUCTASE INHIBITOR; MEVALONIC ACID;

ARTICLE; CHEMICAL REACTION; CHEMICAL STRUCTURE; CRYSTAL STRUCTURE; ENZYME MECHANISM; MICHAELIS CONSTANT; MOLECULAR DYNAMICS; POISSON DISTRIBUTION; PRIORITY JOURNAL; PROTON TRANSPORT; QUALITATIVE ANALYSIS; QUANTUM MECHANICS; SIMULATION; STATIC ELECTRICITY; X RAY CRYSTALLOGRAPHY;

AMINO ACID SEQUENCE; BINDING SITES; CATALYTIC DOMAIN; COMPUTER SIMULATION; HYDROXYMETHYLGLUTARYL COA REDUCTASES; MEVALONIC ACID; MODELS, CHEMICAL; MODELS, MOLECULAR; PROTEIN CONFORMATION; PROTEIN STABILITY; QUANTUM THEORY; SUBSTRATE SPECIFICITY;

EID: 84867474552     PISSN: 00062960     EISSN: 15204995     Source Type: Journal    
DOI: 10.1021/bi3008593     Document Type: Article

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