Molecular dynamics investigation of the active site dynamics of mycobacterial cyclopropane synthase during various stages of the cyclopropanation process

Journal of Structural Biology

Volumn 187, Issue 1, 2014, Pages 38-48

  Choudhury, Chinmayee ^a,b   Deva Priyakumar, U ^a   Sastry, G Narahari ^b  

^a INTERNATIONAL INSTITUTE OF INFORMATION TECHNOLOGY   (India)

^b INDIAN INSTITUTE OF CHEMICAL TECHNOLOGY   (India)

Author keywords

Active site dynamics; Cofactor binding site; Cyclopropane synthase; MD simulations; Mycobacterium tuberculosis

Indexed keywords

ASPARAGINE; BACTERIAL PROTEIN; CYCLOPROPANE SYNTHASE; CYCLOPROPANE SYNTHASE 1; HYDROGEN; METHYL GROUP; PROLINE; SYNTHETASE; UNCLASSIFIED DRUG; APOPROTEIN; COENZYME; CYCLOPROPANE; CYCLOPROPANE DERIVATIVE; CYCLOPROPANE SYNTHETASE; ISOENZYME; METHYLTRANSFERASE; MYCOLIC ACID; PROTEIN BINDING;

ACYL SUBSTRATE BINDING SITE; ALPHA HELIX; AMINO TERMINAL SEQUENCE; ANIMAL CELL; ARTICLE; BACTERIAL STRAIN; BINDING SITE; COFACTOR BINDING SITE; CONTROLLED STUDY; CRYSTAL STRUCTURE; CYCLOPROPANATION; ENZYME ACTIVE SITE; ENZYME SUBSTRATE; HYDROGEN BOND; HYDROPHOBICITY; MOLECULAR DYNAMICS; MYCOBACTERIUM; NONHUMAN; PRIORITY JOURNAL; PROTEIN CONFORMATION; AMINO ACID SEQUENCE; CHEMICAL PHENOMENA; CHEMISTRY; COENZYME; ENZYMOLOGY; METABOLISM; MOLECULAR GENETICS; MYCOBACTERIUM TUBERCULOSIS; PROTEIN SECONDARY STRUCTURE; PROTEIN TERTIARY STRUCTURE; X RAY CRYSTALLOGRAPHY;

MYCOBACTERIUM TUBERCULOSIS;

AMINO ACID SEQUENCE; APOPROTEINS; BACTERIAL PROTEINS; CATALYTIC DOMAIN; COENZYMES; CRYSTALLOGRAPHY, X-RAY; CYCLOPROPANES; HYDROGEN BONDING; HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; ISOENZYMES; METHYLTRANSFERASES; MOLECULAR DYNAMICS SIMULATION; MOLECULAR SEQUENCE DATA; MYCOBACTERIUM TUBERCULOSIS; MYCOLIC ACIDS; PROTEIN BINDING; PROTEIN STRUCTURE, SECONDARY; PROTEIN STRUCTURE, TERTIARY;

EID: 84902123307     PISSN: 10478477     EISSN: 10958657     Source Type: Journal    
DOI: 10.1016/j.jsb.2014.04.007     Document Type: Article

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