TY - JOUR
T1 - DFT-modeling of the tungsten (V) cofactor of hyperthermophilic Pyrococcus furiosus tungsto-bispterin enzyme via the calculated EPR parameters
AU - Veloso-Bahamonde, Ricardo
AU - Ramirez-Tagle, Rodrigo
AU - Arratia-Pérez, Ramiro
N1 - Funding Information:
This work has been supported by Projects UNAB DI-02-09/R, DI-06-09/I, FONDECYT 1 070 345, FONDECYT 3 100 048, MECESUP FSM0605, and MILLENNIUM NUCLEUS P07-00-F.
PY - 2010/5/17
Y1 - 2010/5/17
N2 - Here we report a DFT relativistic scalar and spin-orbit study that considers the structural optimization of the complete tungsten (V) cofactor by studying the paramagnetic site of the Pyrococcus furiosus tungsto-bispterin enzyme. The best-fit superimposed X-ray structure shows an important similarity with the aldehyde ferredoxin oxidoreductase (1AOR) structure, and, the W(V) cofactor exhibits a Kramers doublet as the ground state, which agrees with the EPR observations. We conclude that it is quite necessary to include relativistic scalar and spin-orbit effects to describe the whole tungsten (V) cofactor in the P. furiosus tungsto-bispterin enzyme.
AB - Here we report a DFT relativistic scalar and spin-orbit study that considers the structural optimization of the complete tungsten (V) cofactor by studying the paramagnetic site of the Pyrococcus furiosus tungsto-bispterin enzyme. The best-fit superimposed X-ray structure shows an important similarity with the aldehyde ferredoxin oxidoreductase (1AOR) structure, and, the W(V) cofactor exhibits a Kramers doublet as the ground state, which agrees with the EPR observations. We conclude that it is quite necessary to include relativistic scalar and spin-orbit effects to describe the whole tungsten (V) cofactor in the P. furiosus tungsto-bispterin enzyme.
UR - http://www.scopus.com/inward/record.url?scp=77953291876&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2010.04.013
DO - 10.1016/j.cplett.2010.04.013
M3 - Article
AN - SCOPUS:77953291876
SN - 0009-2614
VL - 491
SP - 214
EP - 217
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -