A QM/MM study of the L-threonine formation reaction of threonine synthase: Implications into the mechanism of the reaction specificity

Journal of the American Chemical Society

Volumn 136, Issue 12, 2014, Pages 4525-4533

  Shoji, Mitsuo ^a   Hanaoka, Kyohei ^a   Ujiie, Yuzuru ^a   Tanaka, Wataru ^a   Kondo, Daiki ^a   Umeda, Hiroaki ^a   Kamoshida, Yoshikazu ^b   Kayanuma, Megumi ^a   Kamiya, Katsumasa ^a   Shiraishi, Kenji ^a   Machida, Yasuhiro ^c   Murakawa, Takeshi ^c   Hayashi, Hideyuki ^c  

^a UNIVERSITY OF TSUKUBA   (Japan)

^b UNIVERSITY OF TOKYO   (Japan)

^c OSAKA MEDICAL COLLEGE   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ADDITION REACTIONS; AMINO ACIDS; CATALYSIS; ENERGY BARRIERS; ENZYMES; FREE ENERGY; HYDROGEN BONDS; IONS; MOLECULES;

COMPLEX REACTIONS; FORMATION REACTION; HIGHER-ENERGY BARRIERS; NORMAL REACTIONS; QM/MM CALCULATIONS; REACTION PATHWAYS; THREONINE SYNTHASE; TRANSITION STATE;

REACTION INTERMEDIATES;

HOMOSERINE; HYDROGEN; HYDROXYL GROUP; PHOSPHATE; PROTON; PYRIDINE; SULFAPYRIDINE; SULFATE; SULFURIC ACID; SYNTHETASE; THREONINE; THREONINE SYNTHETASE; UNCLASSIFIED DRUG; IMINE; LYASE; THREONINE SYNTHASE; WATER;

ADDITION REACTION; ARTICLE; CATALYSIS; CONFORMATIONAL TRANSITION; CRYSTAL STRUCTURE; HYDROGEN BOND; MOLECULAR MECHANICS; NUCLEOPHILICITY; PROTON TRANSPORT; QUANTUM MECHANICS; REACTION ANALYSIS; CHEMICAL STRUCTURE; CHEMISTRY; ENZYME SPECIFICITY; METABOLISM; PROTEIN CONFORMATION; QUANTUM THEORY;

CARBON-OXYGEN LYASES; IMINES; MODELS, MOLECULAR; PHOSPHATES; PROTEIN CONFORMATION; PROTONS; QUANTUM THEORY; SUBSTRATE SPECIFICITY; THREONINE; WATER;

EID: 84897063940     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja408780c     Document Type: Article

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