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          Institute: MPI für medizinische Forschung     Collection: Heme and Flavin Enzymes     Display Documents

ID: 568100.0, MPI für medizinische Forschung / Heme and Flavin Enzymes
Computational Characterization of Reaction Intermediates in the Photocycle of the Sensory Domain of the AppA Blue Light Photoreceptor
Translation of Title:Computational Characterization of Reaction Intermediates in the Photocycle of the Sensory Domain of the AppA Blue Light Photoreceptor
Authors:Khrenova, M. G.; Domratcheva, Tatiana; Schlichting, Ilme; Grigorenko, Bella L.; Nemukhin, Alexander V.
Date of Publication (YYYY-MM-DD):2011-12-13
Title of Journal:Photochemistry and Photobiology
Journal Abbrev.:Photochem. Photobiol.
Review Status:Peer-review
Audience:Experts Only
Intended Educational Use:No
Abstract / Description:The AppA protein with the BLUF (blue light using flavin adenine dinucleotide) domain is a blue light photoreceptor that cycle between dark−adapted and light−induced functional states. We characterized possible reaction intermediates in the photocycle of AppA BLUF. Molecular dynamics (MD), quantum chemical and quantum mechanical−molecular mechanical (QM/MM) calculations were carried out to describe several stable structures of a molecular system modeling the protein. The coordinates of heavy atoms from the crystal structure (PDB code 2IYG) of the protein in the dark state served as starting point for 10 ns MD simulations. Representative MD frames were used in QM(B3LYP/cc−pVDZ)/MM(AMBER) calculations to locate minimum energy configurations of the model system. Vertical electronic excitation energies were estimated for the molecular clusters comprising the quantum subsystems of the QM/MM optimized structures using the SOS−CIS(D) quantum chemistry method. Computational results support the occurrence of photoreaction intermediates that are characterized by spectral absorption bands between those of the dark and light states. They agree with crystal structures of reaction intermediates (PDB code 2IYI) observed in the AppA BLUF domain. Transformations of the Gln63 side chain stimulated by photo−excitation and performed with the assistance of the chromophore and the Met106 side chain are responsible for these intermediates
Last Change of the Resource (YYYY-MM-DD):--
External Publication Status:published
Document Type:Article
Communicated by:Wulf Kaiser
Affiliations:MPI für medizinische Forschung/Abteilung Biophysik
MPI für medizinische Forschung/Abteilung Biomolekulare Mechanismen
MPI für medizinische Forschung/Abteilung Biomolekulare Mechanismen/Heme and Flavin Enzymes
MPI für medizinische Forschung/Abteilung Biomolekulare Mechanismen/Coherent diffractive imaging
MPI für medizinische Forschung/Abteilung Biomolekulare Mechanismen/Computational Photobiology
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