The enolization chemistry of a thioester-dependent racemase: The 1.4 Å crystal structure of a reaction intermediate complex characterized by detailed QM/MM calculations

Journal of Physical Chemistry B

Volumn 116, Issue 11, 2012, Pages 3619-3629

  Sharma, Satyan ^a   Bhaumik, Prasenjit ^b,d   Schmitz, Werner ^c   Venkatesan, Rajaram ^a   Hiltunen, J Kalervo ^a   Conzelmann, Ernst ^c   Juffer, André H ^a   Wierenga, Rik K ^a  

^a UNIVERSITY OF OULU   (Finland)

^b NATIONAL CANCER INSTITUTE   (United States)

^c UNIVERSITY OF WÜRZBURG   (Germany)

^d INDIAN INSTITUTE OF TECHNOLOGY BOMBAY   (India)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON; CHIRALITY; COMPUTATIONAL METHODS; ENANTIOMERS; FUNCTIONAL GROUPS; MOLECULAR MODELING; OXYGEN; REACTION INTERMEDIATES; STEREOCHEMISTRY;

ACTIVE SITE; CARBON ATOMS; CATALYTIC CYCLES; CATALYTIC RESIDUE; COMPUTATIONAL ANALYSIS; COMPUTATIONAL APPROACH; COMPUTATIONAL STUDIES; CRYSTALLOGRAPHIC DATA; ENOLATE INTERMEDIATES; ENOLATES; ENOLIZATION; INTERCONVERSIONS; INTERMEDIATE STAGE; METHYLACYL-COA RACEMASE; MODE OF BINDING; MYCOBACTERIUM TUBERCULOSIS; OXYANION HOLE; OXYGEN ATOM; PROTONATED; QM/MM CALCULATIONS; RACEMASE; SIDE-CHAINS; THIOESTERS;

ATOMS;

EID: 84858984492     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp210185m     Document Type: Article

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