Interplay between the folding mechanism and binding modes in folding coupled to binding processes
Literature Information
Proteins that fold upon binding to their partners exhibit complex binding behavior such as induced-fit. But the connections between the folding mechanism and the binding mode remain unknown. Here we focus on the high affinity complex between the physiologically and marginally unstable, fast folder PSBD and the E1 subunit of pyruvate dehydrogenase. Using coarse-grained simulations we investigate the binding to E1 of a partially disordered PSBD under two folding scenarios: two-state and downhill. Our simulations show that induced-fit binding requires that PSBD folds–unfolds in the downhill folding regime. In contrast, a two-state folding PSBD must fold completely before it binds. The reason is that effective coupling between folding and binding involves partially folded conformations, which are only sufficiently populated under the downhill folding regime. Our results establish a direct mechanistic link between complex binding and downhill folding, supporting the idea that PSBD operates functionally as a conformational rheostat.
Related Literature
Potential dependent changes in the structural and dynamical properties of 1-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide on graphite electrodes revealed by molecular dynamics simulations
Hiroo Miyamoto, Yasuyuki Yokota, Akihito Imanishi, Kouji Inagaki, Ken-ichi Fukui
DOI: 10.1039/C8CP02733A
Effect of heteroatom and functionality substitution on the oxidation potential of cyclic nitroxide radicals: role of electrostatics in electrochemistry
Kai Zhang, Benjamin B. Noble, Adam C. Mater, Michael J. Monteiro, Michelle L. Coote, Zhongfan Jia
DOI: 10.1039/C7CP07444A
Effect of transition-metal-ion dopants on the oxygen evolution reaction on NiOOH(0001)
Alexander J. Tkalych, John Mark P. Martirez, Emily A. Carter
DOI: 10.1039/C8CP02849D
Solvation of alcohols in ionic liquids – understanding the effect of the anion and cation
Inês C. M. Vaz, Margarida Bastos, Carlos E. S. Bernardes, José N. Canongia Lopes, Luís M. N. B. F. Santos
DOI: 10.1039/C7CP07525A
Kamlet–Taft solvent parameters, NMR spectroscopic analysis and thermoelectrochemistry of lithium–glyme solvate ionic liquids and their dilute solutions
Jeffrey J. Black, Andrew Dolan, Jason B. Harper
DOI: 10.1039/C8CP02527D
Ethanol synthesis from syngas over Cu(Pd)-doped Fe(100): a systematic theoretical investigation
Wei Wang, Ye Wang
DOI: 10.1039/C7CP06693G
Model of protocell compartments – dodecyl hydrogen sulfate vesicles
Bin Liu, Meihua Gao, Haiping Li, Jianqiang Liu, Shiling Yuan, Na Du
DOI: 10.1039/C7CP06379B
A theoretical insight into an isentropic strategy for enhancing magnetoelectric coupling of organic multiferroics
L. J. Ding, Y. Zhong
DOI: 10.1039/C8CP03534B
Iodine binding with thiophene and furan based dyes for DSCs
Alexandra Baumann, Hammad Cheema, Md Abdus Sabuj, Louis E. McNamara, Yanbing Zhang, Adithya Peddapuram, Suong T. Nguyen, Davita L. Watkins, Nathan I. Hammer, Neeraj Rai, Jared H. Delcamp
DOI: 10.1039/C8CP03065K
The importance of grand-canonical quantum mechanical methods to describe the effect of electrode potential on the stability of intermediates involved in both electrochemical CO2 reduction and hydrogen evolution
Haochen Zhang, William A. Goddard, III, Qi Lu, Mu-Jeng Cheng
DOI: 10.1039/C7CP08153G
You might also like
What industries use (1R,3S)-1,3-Cyclopentanediol (CAS: 16326-97-9)?
(1R,3S)-1,3-Cyclopentanediol finds applications in various industries. In the ph...
What precautions should be taken when handling N'-[4-(Dimethylamino)phenyl]-N,N-dimethyl-1,4-benzenediamine (CAS: 637-31-0)?
When handling N'-[4-(Dimethylamino)phenyl]-N,N-dimethyl-1,4-benzenediamine, it i...
Are there alternatives to 5-(2,4-Difluorophenyl)-2-methoxypyrimidine (CAS: 1352318-16-1) in synthesis?
There are several alternatives to 5-(2,4-Difluorophenyl)-2-methoxypyrimidine in ...
What regulatory guidelines apply to 1-(3-Methoxyphenoxy)propan-2-ol (CAS: 382141-68-6)?
1-(3-Methoxyphenoxy)propan-2-ol (CAS: 382141-68-6) must comply with the Globally...
Is Tetrodotoxin Citrate (CAS: 18660-81-6) safe?
Tetrodotoxin Citrate is extremely dangerous and should be handled with extreme c...
What are the main uses of 2-Methyl-2-propanyl [(1R,3S)-3-hydroxycyclopentyl]carbamate (CAS: 225641-84-9)?
2-Methyl-2-propanyl [(1R,3S)-3-hydroxycyclopentyl]carbamate (CAS: 225641-84-9) i...
How should waste containing 4-(2-Hydroxyhexafluoroisopropyl)Benzoic Acid (CAS: 16261-80-6) be handled?
Waste containing 4-(2-Hydroxyhexafluoroisopropyl)Benzoic Acid (CAS: 16261-80-6) ...
How is 2-Methyl-2-proanyl {(2S)-1-[(benzyloxy)amino]-3-hydroxy-3-methyl-1-oxo-2-butanyl}carbamate (CAS: 102507-19-7) typically synthesized?
2-Methyl-2-proanyl {(2S)-1-[(benzyloxy)amino]-3-hydroxy-3-methyl-1-oxo-2-butanyl...
What is Benzeneethanamine, α-ethyl-, hydrochloride (1:1) (CAS: 20735-15-3)?
Benzeneethanamine, α-ethyl-, hydrochloride (1:1) is an organic compound with the...
Are there alternatives to 3-{(E)-[4-(Dimethylamino)phenyl]diazenyl}benzoic acid (CAS: 20691-84-3) in synthesis?
In the synthesis of compounds similar to 3-{(E)-[4-(Dimethylamino)phenyl]diazeny...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














