NDLI: Normal coordinate structural decomposition of the heme distortions of hemoglobin in various quaternary states and bound to allosteric effectors

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Normal coordinate structural decomposition of the heme distortions of hemoglobin in various quaternary states and bound to allosteric effectors

Content Provider	Springer Nature Link
Author	Laberge, Monique Yonetani, Takashi Fidy, Judit
Copyright Year	2003
Abstract	The distortions of the α$_{1}$, α$_{2}$, β$_{1}$, and β$_{1}$ hemes of human hemoglobin (HbA) in various quaternary states and as affected by the presence of allosteric effectors was investigated by subjecting CHARMM energy-minimized models to normal coordinate structural decomposition (NSD) analysis. NSD was applied to the individual hemes extracted from the R, T, and R2-state models of HbA and to HbA bound to DPG and to IHP. Overall, NSD results are indicative of characteristic distortions, not only for the hemes of the different HbA quaternary states, but also for the hemes of the HbA models bound to allosteric effectors. Comparing the distortions of the inequivalent α and β hemes in T-state HbA, we show good correlation between NSD and the experimentally observed low-frequency ν$_{52}$(E$_{g}$) and γ$_{7}$ (A$_{2u}$) modes reported in the literature for α and β HbA hemes while noting substantialdifferences between these types for B$_{2u}$ and B$_{1u}$ distortions. For the R2 hemes, NSD yields heme distortions that are more comparableto those of the R-state, especially in magnitude. However, the R2 hemes do not exhibit inequivalence of α and β heme distortions, a result that may contribute to an understanding of the functional importance of this state. Relative to T-state heme distortions, NSD results on the effector-bound hemes show that tertiary changes induced in T-state HbA as a result of binding DPGand IHP drastically affect heme distortions. In the α hemes extracted from the HbA-DPG model, most noteworthy are the increasedwav(x) and wav(y) distortions and enhancement of ruf and dom deformations. In the β hemes, the wav(y) is the most affected distortion with increase in sad. The NSD results are also different for the hemes of the HbA-IHP model, in that the β sad and ruf deformations are more enhanced with increase of doming in the α hemes. Our results describe the effect of the subtle protein-induced changes on the nonplanarity of the HbA hemes that may play a role in the regulation of their oxygen affinity.
Starting Page	15
Ending Page	23
Page Count	9
File Format	PDF
ISSN	13811991
Journal	Molecular Diversity
Volume Number	7
Issue Number	1
e-ISSN	1573501X
Language	English
Publisher	Kluwer Academic Publishers
Publisher Date	2003-01-01
Publisher Place	Dordrecht
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Analytical Chemistry Organic Chemistry Polymer Sciences Pharmacy
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Medicine Drug Discovery Molecular Biology Physical and Theoretical Chemistry Information Systems Catalysis Inorganic Chemistry

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