The evolution of protein structures and structural ensembles under functional constraint.

Area of Science:

• Evolutionary biology
• Structural biology
• Biochemistry
• Population genetics

Background:

• Protein sequence, structure, and function are interconnected through evolutionary and population genetics principles.
• Knowledge is derived from Protein Data Bank (PDB) for structures, NCBI databases for sequences, and in-vitro studies for function.

Purpose of the Study:

• To review the evolutionary interplay between protein sequence, structure, and function.
• To address how sequences evolve within structures and enable structural transitions.
• To explore the evolution of protein kinetics, conformational ensembles, and disordered proteins.

Main Methods:

• Review of existing literature and databases (PDB, NCBI).
• Analysis of evolutionary processes impacting protein structure and function.
• Exploration of theoretical models for protein evolution.

Main Results:

• Sequences evolve within structures, driving structural and functional changes.
• Evolution impacts protein folding, kinetics, and conformational dynamics.
• Neostructuralization and metastability influence sequence selection and divergence.

Conclusions:

• Protein evolution is a dynamic process linking sequence, structure, and function.
• Understanding evolutionary mechanisms is crucial for predicting protein behavior and designing new proteins.
• Further research into modeling protein evolution, especially for disordered proteins, is warranted.