The first branching point in porphyrin biosynthesis: A systematic docking, molecular dynamics and quantum mechanical/molecular mechanical study of substrate binding and mechanism of uroporphyrinogen-III decarboxylase

Journal of Computational Chemistry

Volumn 32, Issue 5, 2011, Pages 822-834

  Bushnell, Eric A C ^a   Erdtman, Edvin ^b   Llano, Jorge ^a   Eriksson, Leif A ^b,c   Gauld, James W ^d  

^a UNIVERSITY OF WINDSOR   (Canada)

^b ÖREBRO UNIVERSITY   (Sweden)

^c NATIONAL UNIVERSITY OF IRELAND   (Ireland)

^d MACEWAN UNIVERSITY   (Canada)

Author keywords

porphyrin biosynthesis; quantum mechanics molecular mechanics and density functional theory; uroporphyrinogen decarboxylase III; uroporphyrinogen III

Indexed keywords

ACTIVE SITE RESIDUES; BRANCHING POINTS; CARBOXYLATE GROUPS; CATALYTIC BEHAVIOR; CATALYTIC SITES; DECARBOXYLASES; QUANTUM MECHANICAL/MOLECULAR MECHANICAL APPROACHES; QUANTUM MECHANICAL/MOLECULAR MECHANICAL STUDIES; QUANTUM MECHANICS/MOLECULAR MECHANICS AND DENSITY FUNCTIONAL THEORY; RATE-LIMITING STEPS; SUBSTRATE BINDING; UROPORPHYRINOGEN DECARBOXYLASE III; UROPORPHYRINOGEN III;

AMIDES; BIOCHEMISTRY; BIOSYNTHESIS; CARBOXYLATION; FUNCTIONAL GROUPS; MECHANICS; MOLECULAR DYNAMICS; PORPHYRINS; REACTION KINETICS;

DENSITY FUNCTIONAL THEORY;

PORPHYRIN; UROPORPHYRINOGEN DECARBOXYLASE;

ARTICLE; BINDING SITE; BIOCATALYSIS; BIOLOGY; BIOSYNTHESIS; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; DECARBOXYLATION; HUMAN; METABOLISM; MOLECULAR DYNAMICS; QUANTUM THEORY;

BINDING SITES; BIOCATALYSIS; COMPUTATIONAL BIOLOGY; DECARBOXYLATION; HUMANS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; PORPHYRINS; QUANTUM THEORY; UROPORPHYRINOGEN DECARBOXYLASE;

EID: 79951968121     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21661     Document Type: Article

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