Exploring the molecular basis for selective binding of Mycobacterium tuberculosis Asp kinase toward its natural substrates and feedback inhibitors: A docking and molecular dynamics study

Journal of Molecular Modeling

Volumn 16, Issue 8, 2010, Pages 1357-1367

  Chaitanya, M ^a   Babajan, B ^a   Anuradha, C M ^a   Naveen, M ^b   Rajasekhar, C ^a   Madhusudana, P ^a   Kumar, Chitta Suresh ^a  

^a SRI KRISHNADEVARAYA UNIVERSITY   (India)

^b INSTITUTE OF LIFE SCIENCES   (India)

Author keywords

AutoDock; Errat; Gromacs; Modeller; Pharmacophore; Procheck; Prosa2003; What if

Indexed keywords

ASPARTATE KINASE; ASPARTIC ACID; ISOLEUCINE; LYSINE; METHIONINE; PHOSPHOTRANSFERASE INHIBITOR; THREONINE; TUBERCULOSTATIC AGENT;

AMINO TERMINAL SEQUENCE; ARTICLE; BINDING SITE; CARBOXY TERMINAL SEQUENCE; CELL WALL; CONFORMATION; CONTROLLED STUDY; ENZYME ACTIVITY; ENZYME BINDING; ENZYME SUBSTRATE; ENZYME SYNTHESIS; LIGAND BINDING; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR MODEL; MYCOBACTERIUM TUBERCULOSIS; NONHUMAN; PHARMACOPHORE; PRIORITY JOURNAL; SEQUENCE ALIGNMENT; SEQUENCE HOMOLOGY; SIGNAL TRANSDUCTION; SIMULATION;

ADENOSINE DIPHOSPHATE; AMINO ACID SEQUENCE; AMINO ACIDS; ASPARTATE KINASE; BIOCATALYSIS; CRYSTALLOGRAPHY, X-RAY; FEEDBACK, PHYSIOLOGICAL; LIGANDS; MOLECULAR DYNAMICS SIMULATION; MOLECULAR SEQUENCE DATA; MYCOBACTERIUM TUBERCULOSIS; PROTEIN KINASE INHIBITORS; PROTEIN STRUCTURE, SECONDARY; PROTEIN STRUCTURE, TERTIARY; REPRODUCIBILITY OF RESULTS; SEQUENCE ALIGNMENT; SEQUENCE HOMOLOGY, AMINO ACID; STRUCTURAL HOMOLOGY, PROTEIN; SUBSTRATE SPECIFICITY; THERMODYNAMICS;

BACTERIA (MICROORGANISMS); HUMAN IMMUNODEFICIENCY VIRUS; MYCOBACTERIUM TUBERCULOSIS;

EID: 77955769868     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-010-0653-4     Document Type: Article

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