Rational Modulation of the Induced-Fit Conformational Change for Slow-Onset Inhibition in Mycobacterium tuberculosis InhA

Biochemistry

Volumn 54, Issue 30, 2015, Pages 4683-4691

  Lai, Cheng Tsung ^a   Li, Huei Jiun ^a   Yu, Weixuan ^a   Shah, Sonam ^a   Bommineni, Gopal R ^a   Perrone, Victoria ^a   Garcia Diaz, Miguel ^a   Tonge, Peter J ^a   Simmerling, Carlos ^a  

^a STONY BROOK UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; BINDING ENERGY; CRYSTALLOGRAPHY; ENZYME KINETICS; ENZYMES; FREE ENERGY; ISOMERIZATION; ISOMERS; MODULATION; MOLECULAR DYNAMICS; X RAY CRYSTALLOGRAPHY;

COMPUTATIONAL MODEL; CONFORMATIONAL CHANGE; CRYSTALLOGRAPHIC STUDIES; ENZYME-INHIBITOR COMPLEX; MOLECULAR DYNAMICS SIMULATIONS; MULTIDIMENSIONAL FREE ENERGY; MYCOBACTERIUM TUBERCULOSIS; PHARMACEUTICAL COMPOUNDS;

ENZYME INHIBITION;

ALANINE; AMINO ACID; MYCOBACTERIUM TUBERCULOSIS ENOYL ACP REDUCTASE INHA; OXIDOREDUCTASE; UNCLASSIFIED DRUG; 2-(2-TOLYLOXY)-5-HEXYLPHENOL; BACTERIAL PROTEIN; DIPHENYL ETHER DERIVATIVE; INHA PROTEIN, MYCOBACTERIUM; TRICLOSAN;

APPARENT DISSOCIATION CONSTANT; ARTICLE; CONFORMATIONAL TRANSITION; CONTROLLED STUDY; CRYSTAL STRUCTURE; CRYSTALLOGRAPHY; DISSOCIATION RATE CONSTANT; ENERGY; ENZYME KINETICS; ISOMERIZATION; LIGAND BINDING; MYCOBACTERIUM TUBERCULOSIS; NONHUMAN; PRIORITY JOURNAL; ANTAGONISTS AND INHIBITORS; CHEMISTRY; ENZYMOLOGY; MOLECULAR DYNAMICS; PROTEIN SECONDARY STRUCTURE; PROTEIN TERTIARY STRUCTURE; X RAY CRYSTALLOGRAPHY;

MYCOBACTERIUM TUBERCULOSIS;

BACTERIAL PROTEINS; CRYSTALLOGRAPHY, X-RAY; MOLECULAR DYNAMICS SIMULATION; MYCOBACTERIUM TUBERCULOSIS; OXIDOREDUCTASES; PHENYL ETHERS; PROTEIN STRUCTURE, SECONDARY; PROTEIN STRUCTURE, TERTIARY; TRICLOSAN;

EID: 84938594669     PISSN: 00062960     EISSN: 15204995     Source Type: Journal    
DOI: 10.1021/acs.biochem.5b00284     Document Type: Article

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