Abstract
Theory of the CO infrared absorption band of carbonmonoxyheme proteins is developed using results of the theory of optical absorption bandshape of impurity center in crystal. It is shown that the bandshape is controlled by electrostatic interaction to the polar or/and charged heme surrounding. Analysis of the CO bands of different heme proteins brings us to conclusion, that the CO band is broadened by very slow (τ > 10 ps) motions of the heme surrounding and this motion most probably corresponds to the slow collective motion of the protein molecule. Therefore the second moment of the band must depend linearly on temperature atT> 25 K if the heme surrounding moves harmonically. The motion of the protein formed surrounding of the heme is arrested by the glassy protein environment. It is shown that Gaussian is the only possible symmetric shape of the CO band, if the heme surrounding moves harmonically. Deviation from this bandshape is a manifestation of anharmonic character of the surrounding motion. In general, CO infrared absorption band is shown to be an excellent probe of the dynamics of the heme surrounding.
Highlights
Dynamics of biological molecules are studied very intensively by virtually all methods of modern chemistry and physics
If the heme pocket is not populated by solvent molecules, most probably these are motions of big parts of the protein, these parts participate in slow collective motion (SCM) of the protein molecule
We presented above theory of shape of the isolated infrared absorption band, which corresponds to the absorption of a higher-frequency oscillator linearly coupled to a number of low-frequency oscillators
Summary
Dynamics of biological molecules are studied very intensively by virtually all methods of modern chemistry and physics. Infrared absorption (IR) spectra of carbon monoxide molecule coordinated by the heme iron of carbonmonoxyheme proteins, HP(CO), were intensively used to study structure and dynamics [2,6,15,16,17, 21,28,33,35,36] of different HP(CO)s. This band corresponds to transition between the ground and first. It is shown that the CO band is a reliable probe of this transition
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