MD and QM/MM study on catalytic mechanism of a FAD-dependent enzyme ORF36: For nitro sugar biosynthesis

Journal of Molecular Graphics and Modelling

Volumn 44, Issue , 2013, Pages 9-16

  Li, Yanwei ^a   Ding, Lei ^a   Zhang, Qingzhu ^a   Wang, Wenxing ^a  

^a SHANDONG UNIVERSITY   (China)

Author keywords

Electrostatic influence; Everninomicin; Hydroxylation; Mechanical molecular mechanical method; Molecular dynamics

Indexed keywords

AMINO ACIDS; BIOCHEMISTRY; BIOSYNTHESIS; CATALYSIS; ELECTROSTATICS; ENZYMES; HYDROXYLATION; MOLECULAR DYNAMICS; MOLECULAR MODELING; MOLECULES; QUANTUM THEORY;

CATALYTIC MECHANISMS; CATALYTIC PATHWAYS; EVERNINOMICIN; HYDROXYL GROUPS; MECHANICAL METHODS; QUANTUM MECHANICAL/MOLECULAR MECHANICAL; RATE DETERMINING STEP; WATER MOLECULE;

CATALYTIC OXIDATION;

EVERNINOMICIN; FAD DEPENDENT NITROSOSYNTHASE; HYDROXYL GROUP; LEUCINE; OXIDOREDUCTASE; OXYGEN; PHENYLALANINE; SUGAR; THYMIDINE DIPHOSPHATE; UNCLASSIFIED DRUG; UNSPECIFIC MONOOXYGENASE;

ARTICLE; BINDING KINETICS; BIOSYNTHESIS; CATALYSIS; CRYSTAL STRUCTURE; ENZYME SUBSTRATE; HYDROGEN BOND; HYDROXYLATION; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; OXIDATION; PRIORITY JOURNAL; PROTEIN ANALYSIS; PROTEIN BINDING; PROTEIN FUNCTION; PROTON TRANSPORT; QUANTUM MECHANICS; SIMULATION;

ELECTROSTATIC INFLUENCE; EVERNINOMICIN; HYDROXYLATION; MECHANICAL/MOLECULAR MECHANICAL METHOD; MOLECULAR DYNAMICS;

AMINO ACIDS; CATALYSIS; COMPUTER SIMULATION; FLAVIN-ADENINE DINUCLEOTIDE; HYDROGEN BONDING; MIXED FUNCTION OXYGENASES; MOLECULAR CONFORMATION; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; PROTEIN BINDING; QUANTUM THEORY; SUBSTRATE SPECIFICITY; THERMODYNAMICS;

EID: 84878393398     PISSN: 10933263     EISSN: 18734243     Source Type: Journal    
DOI: 10.1016/j.jmgm.2013.04.008     Document Type: Article

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