On the modeling of arginine-bound carboxylates: A case study with Pyruvate Formate-Lyase (CROSBI ID 139403)
Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Čondić-Jurkić, Karmen ; Perchyonok, V. Tamara ; Zipse, Hendrik ; Smith, David M.
engleski
On the modeling of arginine-bound carboxylates: A case study with Pyruvate Formate-Lyase
High level ab initio and density functional calculations have been employed to determine the most appropriate manner in which to truncate an arginine-bound carboxylate motif, using the substrate mechanism of Pyruvate Formate-Lyase as a case study. The results show that, both qualitatively and quantitatively, a neutral carboxylic acid provides a more realistic approximation to the salt bridge arrangement than does a bare anionic carboxylate substituent.
ab initio ; DFT ; enzyme mechanism ; pyruvate formate-lyase ; arginine-bound carboxylate
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Podaci o izdanju
29 (14)
2008.
2425-2433
objavljeno
0192-8651
1096-987X
10.1002/jcc.20984