Role of Histidine-85 in the Catalytic Mechanism of Thymidine Phosphorylase As Assessed by Targeted Molecular Dynamics Simulations and Quantum Mechanical Calculations

Biochemistry

Volumn 43, Issue 2, 2004, Pages 405-414

  Mendieta, Jesús ^a   Martín Santamaría, Sonsoles ^a   Priego, Eva María ^b   Balzarini, Jan ^c   Camarasa, María José ^b   Pérez Pérez, María Jesús ^b   Gago, Federico ^a  

^a UNIVERSITY OF ALCALÁ   (Spain)

^b INSTITUTO DE QUÍMICA MÉDICA   (Spain)

^c REGA INSTITUTE FOR MEDICAL RESEARCH   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYSIS; COMPUTER SIMULATION; ENZYMES; GROUND STATE; MOLECULAR DYNAMICS; QUANTUM THEORY;

TRANSITION STATES;

BIOCHEMISTRY;

2 THIOTHYMIDINE; AMINO ACID; HISTIDINE; OXYGEN; PHOSPHATE; PYRIMIDINE; PYRIMIDINE NUCLEOSIDE PHOSPHORYLASE; SULFUR; THYMIDINE; THYMIDINE DERIVATIVE; THYMIDINE PHOSPHORYLASE; THYMINE; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; CATALYSIS; CRYSTAL STRUCTURE; ENERGY TRANSFER; ENZYME ACTIVE SITE; ENZYME MECHANISM; ENZYME SUBSTRATE; MOLECULAR DYNAMICS; NONHUMAN; PHASE TRANSITION; PRIORITY JOURNAL; PROTEIN FUNCTION; PROTEIN STRUCTURE; PROTON TRANSPORT; QUANTUM MECHANICS; REACTION ANALYSIS; SEQUENCE HOMOLOGY; SIMULATION;

AMINO ACID SEQUENCE; BINDING SITES; CATALYSIS; COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; ESCHERICHIA COLI PROTEINS; HISTIDINE; MODELS, MOLECULAR; MOLECULAR SEQUENCE DATA; PROTEIN STRUCTURE, TERTIARY; QUANTUM THEORY; RIBOSEMONOPHOSPHATES; SEQUENCE ALIGNMENT; THERMODYNAMICS; THYMIDINE; THYMIDINE PHOSPHORYLASE; THYMINE;

EID: 0347093512     PISSN: 00062960     EISSN: None     Source Type: Journal    
DOI: 10.1021/bi034793o     Document Type: Article

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