Abstract:
:Neutron scattering and nuclear magnetic resonance relaxation experiments are combined with molecular dynamics (MD) simulations in a novel, to our knowledge, approach to investigate the change in internal dynamics on substrate (camphor) binding to a protein (cytochrome P450cam). The MD simulations agree well with both the neutron scattering, which furnishes information on global flexibility, and the nuclear magnetic resonance data, which provides residue-specific order parameters. Decreased fluctuations are seen in the camphor-bound form using all three techniques, dominated by changes in specific regions of the protein. The combined experimental and simulation results permit a detailed description of the dynamical change, which involves modifications in the coupling between the dominant regions and concomitant substrate access channel closing, via specific salt-bridge, hydrogen-bonding, and hydrophobic interactions. The work demonstrates how the combination of complementary experimental spectroscopies with MD simulation can provide an in-depth description of functional dynamical protein changes.
journal_name
Biophys Jjournal_title
Biophysical journalauthors
Miao Y,Yi Z,Cantrell C,Glass DC,Baudry J,Jain N,Smith JCdoi
10.1016/j.bpj.2012.10.013subject
Has Abstractpub_date
2012-11-21 00:00:00pages
2167-76issue
10eissn
0006-3495issn
1542-0086pii
S0006-3495(12)01117-4journal_volume
103pub_type
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