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    STUDIA CHEMIA - Issue no. 3 / 2011  
         
  Article:   CAN GEOMETRICAL DISTORTIONS MAKE A LACCASE CHANGE COLOR FROM BLUE TO YELLOW?.

Authors:  ALEXANDRU LUPAN, CSONGOR MÁTYÁS, AUGUSTIN C. MOȚ, RADU SILAGHI-DUMITRESCU. 		 
       
         
  Abstract:  Laccases contain a blue mononuclear copper center known as ‘type-1’, and thought to be the primary electron acceptor from organic substrates during the catalytic cycle. A small group of laccases are also known that lack the 600 nm band and hence the blue color (“yellow laccases”). We report on the use of semiempirical (ZINDO/S-CI) calculations in order to simulate UV-vis spectral parameters for the laccase type 1 copper, attempting to assign geometrical and electronic structure elements that may control the color of this site. The ~600-nm band of the type 1 copper is confirmed to arise mainly from sulfur-to-copper charge transfer, and strong distortions allowing for its displacement by more than 200 nm and/or its dissolution are identified.

Keywords: laccase, type 1, copper, UV-vis, EPR, DFT, ZINDO/S 		 
         
     
         
         
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