A computational approach to enzyme design: Predicting W-Aminotransferase catalytic activity using docking and MM-GBSA scoring

Journal of Chemical Information and Modeling

Volumn 54, Issue 8, 2014, Pages 2334-2346

  Sirin, Sarah ^a   Kumar, Rajesh ^b   Martinez, Carlos ^b   Karmilowicz, Michael J ^b   Ghosh, Preeyantee ^a   Abramov, Yuriy A ^b   Martin, Van ^b   Sherman, Woody ^a  

^a SCHRÖDINGER INC   (United States)

^b PFIZER INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; CATALYSIS; COMPUTATIONAL CHEMISTRY; COMPUTATIONAL METHODS; EFFICIENCY; ENZYME ACTIVITY; FORECASTING; MOLECULAR DYNAMICS; REACTION KINETICS; X RAY CRYSTALLOGRAPHY;

AMINOTRANSFERASE; CATALYTIC EFFICIENCIES; COMPUTATIONAL APPROACH; COMPUTATIONAL PROTOCOLS; CONFORMATIONAL CHANGE; PROTEIN THERAPEUTICS; STRUCTURAL ASPECTS; SUBSTRATE RECOGNITION;

CATALYST ACTIVITY;

ALANINE; ALANINE AMINOTRANSFERASE; OCTANOIC ACID DERIVATIVE; PROTEIN BINDING; PYRUVIC ACID;

BIOCATALYSIS; CHEMISTRY; ENZYME ACTIVE SITE; ENZYME SPECIFICITY; GENETICS; HUMAN; MOLECULAR DYNAMICS; MUTATION; PROCEDURES; PROTEIN ENGINEERING; PROTEIN SECONDARY STRUCTURE; PROTEIN TERTIARY STRUCTURE; STRUCTURE ACTIVITY RELATION; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY;

ALANINE; ALANINE TRANSAMINASE; BIOCATALYSIS; CAPRYLATES; CATALYTIC DOMAIN; CRYSTALLOGRAPHY, X-RAY; HUMANS; MOLECULAR DYNAMICS SIMULATION; MUTATION; PROTEIN BINDING; PROTEIN ENGINEERING; PROTEIN STRUCTURE, SECONDARY; PROTEIN STRUCTURE, TERTIARY; PYRUVIC ACID; STRUCTURE-ACTIVITY RELATIONSHIP; SUBSTRATE SPECIFICITY; THERMODYNAMICS;

EID: 84906536651     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci5002185     Document Type: Article

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