Chromophore structure of cyanobacterial phytochrome Cph1 in the Pr state: Reconciling structural and spectroscopic data by QM/MM calculations

A quantum mechanics (QM)/molecular mechanics (MM) hybrid method was applied to the Pr state of the cyanobacterial phytochrome Cph1 to calculate the Raman spectra of the bound PCB cofactor. Two QM/MM models were derived from the atomic coordinates of the crystal structure. The models differed in the...

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Detalles Bibliográficos
Autores principales: Mroginski, M.A., Von Stetten, D., Escobar, F.V., Strauss, H.M., Kaminski, S., Scheerer, P., Günther, M., Murgida, D.H., Schmieder, P., Bongards, C., Gärtner, W., Mailliet, J., Hughes, J., Essen, L.-O., Hildebrandt, P.
Formato: JOUR
Materias:
chemical compound
histidine
hydrogen
nitrogen
phycocyanobilin
phytochrome
phytochrome Cph1
praseodymium
protein
unclassified drug
bacterial protein
Cph1 phytochrome protein, bacteria
phycobilin
phycocyanin
protein kinase
article
binding site
calculation
chromatophore
comparative study
controlled study
crystal structure
cyanobacterium
experimental study
geometry
hydrogen bond
model
molecular mechanics
nonhuman
protein interaction
proton transport
quantum mechanics
Raman spectrometry
chemical structure
chemistry
metabolism
protein conformation
protein stability
quantum theory
solution and solubility
Synechocystis
X ray crystallography
Cyanobacteria
Bacterial Proteins
Crystallography, X-Ray
Models, Molecular
Phycobilins
Phycocyanin
Phytochrome
Protein Conformation
Protein Kinases
Protein Stability
Quantum Theory
Solutions
Spectrum Analysis, Raman
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00063495_v96_n10_p4153_Mroginski
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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