Protonation state of Asp30 exerts crucial influence over surface loop rearrangements responsible for NO release in nitrophorin 4
- 16 September 2005
- journal article
- Published by Wiley in FEBS Letters
- Vol. 579 (24) , 5392-5398
- https://doi.org/10.1016/j.febslet.2005.09.003
Abstract
PK a values of ionizable residues were calculated for the crystal structures describing the pH and NO binding dependant conformations of nitrophorin 4, a pH sensitive NO carrier heme protein. Comparison of resultant H‐bonding patterns allowed the identification of the amino acids that take part in signaling pH change. We carried out MD simulations to show that the protonation state of Asp30, buried in the closed conformation, is crucial for maintaining the tight packed conformation of the closed form of the complex – presenting a model for the functional decrease of NO binding affinity of nitrophorins at physiological pH.Keywords
This publication has 18 references indexed in Scilit:
- Protein Functional Cycle Viewed at Atomic Resolution: Conformational Change and Mobility in Nitrophorin 4 as a Function of pH and NO Binding,Biochemistry, 2004
- Structural Dynamics Controls Nitric Oxide Affinity in Nitrophorin 4Published by Elsevier ,2004
- Role of Binding Site Loops in Controlling Nitric Oxide Release: Structure and Kinetics of Mutant Forms of Nitrophorin 4,Biochemistry, 2004
- Ligand-Induced Heme Ruffling and Bent NO Geometry in Ultra-High-Resolution Structures of Nitrophorin 4,Biochemistry, 2001
- Kinetics and Equilibria in Ligand Binding by Nitrophorins 1−4: Evidence for Stabilization of a Nitric Oxide−Ferriheme Complex through a Ligand-Induced Conformational TrapBiochemistry, 2000
- All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of ProteinsThe Journal of Physical Chemistry B, 1998
- High affinity histamine-binding and antihistaminic activity of the salivary nitric oxide-carrying heme protein (nitrophorin) of Rhodnius prolixus.The Journal of Experimental Medicine, 1994
- Reversible Binding of Nitric Oxide by a Salivary Heme Protein from a Bloodsucking InsectScience, 1993
- Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water modelsJournal of Computational Chemistry, 1992
- Molecular dynamics with coupling to an external bathThe Journal of Chemical Physics, 1984