Elucidation of the protonation states of the catalytic residues in mt KasA: Implications for inhibitor design

Biochemistry

Volumn 50, Issue 25, 2011, Pages 5743-5756

  Lee, Wook ^a   Luckner, Sylvia R ^b   Kisker, Caroline ^b   Tonge, Peter J ^c   Engels, Bernd ^a  

^a UNIVERSITY OF WÜRZBURG   (Germany)

^b UNIVERSITY OF WÜRZBURG   (Germany)

^c STONY BROOK UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; FREE ENERGY; MOLECULAR DYNAMICS; MOLECULAR MODELING; PROTONATION; QUANTUM THEORY;

BIOSYNTHETIC PATHWAY; CATALYTIC MECHANISMS; FREE ENERGY PERTURBATION; MOLECULAR DYNAMICS SIMULATIONS; MYCOBACTERIUM TUBERCULOSIS; QUANTUM MECHANICS/MOLECULAR MECHANICS; RELATIVE ENERGIES; STRUCTURAL MOTIFS;

X RAY CRYSTALLOGRAPHY;

AMPHOLYTE; BETA KETOACYL ACP SYNTHASE I; CYSTEINE; HISTIDINE; IMIDAZOLE; SYNTHETASE; UNCLASSIFIED DRUG;

ARTICLE; CATALYSIS; CRYSTAL STRUCTURE; DRUG TARGETING; ENZYME ACTIVE SITE; ENZYME ACTIVITY; ENZYME CONFORMATION; ENZYME STABILITY; MOLECULAR DYNAMICS; MYCOBACTERIUM TUBERCULOSIS; PRIORITY JOURNAL; PROTEIN MOTIF; PROTON TRANSPORT; QUANTUM MECHANICS; TEMPERATURE; X RAY CRYSTALLOGRAPHY;

MYCOBACTERIUM TUBERCULOSIS;

EID: 79959472537     PISSN: 00062960     EISSN: 15204995     Source Type: Journal    
DOI: 10.1021/bi200006t     Document Type: Article

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