Fine structure of conformational ensembles in adenylate kinase
نویسندگان
چکیده
منابع مشابه
Conformational Transitions in Adenylate Kinase
Large conformational changes in the LID and NMP domains of adenylate kinase (AKE) are known to be key to ligand binding and catalysis, yet the order of binding events anddomainmotion is not well understood. Combining the multiple available structures for AKEwith the energy landscape theory for protein folding, a theoretical model was developed for allostery, order of binding events, and efficie...
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Conformational heterogeneity in proteins is known to often be the key to their function. We present a coarse grained model to explore the interplay between protein structure, folding and function which is applicable to allosteric or non-allosteric proteins. We employ the model to study the detailed mechanism of the reversible conformational transition of Adenylate Kinase (AKE) between the open ...
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Adenylate kinase (AdK) is a phosphoryl-transfer enzyme with important physiological functions. Based on a ligand-free open structure and a ligand-bound closed structure solved by crystallography, here we use molecular dynamics simulations to examine the stability and dynamics of AdK conformations in the absence of ligands. We first perform multiple simulations starting from the open or the clos...
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متن کاملThe crystal structure of human adenylate kinase 6: An adenylate kinase localized to the cell nucleus.
Adenylate kinases (AKs) play important roles in nucleotide metabolism in all organisms and in cellular energetics by means of phosphotransfer networks in eukaryotes. The crystal structure of a human AK named AK6 was determined by in-house sulfur single-wavelength anomalous dispersion phasing methods and refined to 2.0-A resolution with a free R factor of 21.8%. Sequence analyses revealed that h...
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ژورنال
عنوان ژورنال: Proteins: Structure, Function, and Bioinformatics
سال: 2017
ISSN: 0887-3585,1097-0134
DOI: 10.1002/prot.25443