Structure-function-folding relationship in a WW domain. 2006

Marcus Jäger, and Yan Zhang, and Jan Bieschke, and Houbi Nguyen, and Maria Dendle, and Marianne E Bowman, and Joseph P Noel, and Martin Gruebele, and Jeffery W Kelly
Department of Chemistry and The Skaggs Institute for Chemical Biology, The Scripps Research Institute, 10550 North Torrey Pines Road, BCC265, La Jolla, CA 92037, USA.

Protein folding barriers result from a combination of factors including unavoidable energetic frustration from nonnative interactions, natural variation and selection of the amino acid sequence for function, and/or selection pressure against aggregation. The rate-limiting step for human Pin1 WW domain folding is the formation of the loop 1 substructure. The native conformation of this six-residue loop positions side chains that are important for mediating protein-protein interactions through the binding of Pro-rich sequences. Replacement of the wild-type loop 1 primary structure by shorter sequences with a high propensity to fold into a type-I' beta-turn conformation or the statistically preferred type-I G1 bulge conformation accelerates WW domain folding by almost an order of magnitude and increases thermodynamic stability. However, loop engineering to optimize folding energetics has a significant downside: it effectively eliminates WW domain function according to ligand-binding studies. The energetic contribution of loop 1 to ligand binding appears to have evolved at the expense of fast folding and additional protein stability. Thus, the two-state barrier exhibited by the wild-type human Pin1 WW domain principally results from functional requirements, rather than from physical constraints inherent to even the most efficient loop formation process.

UI MeSH Term Description Entries
D007700 Kinetics The rate dynamics in chemical or physical systems.
D008024 Ligands A molecule that binds to another molecule, used especially to refer to a small molecule that binds specifically to a larger molecule, e.g., an antigen binding to an antibody, a hormone or neurotransmitter binding to a receptor, or a substrate or allosteric effector binding to an enzyme. Ligands are also molecules that donate or accept a pair of electrons to form a coordinate covalent bond with the central metal atom of a coordination complex. (From Dorland, 27th ed) Ligand
D008969 Molecular Sequence Data Descriptions of specific amino acid, carbohydrate, or nucleotide sequences which have appeared in the published literature and/or are deposited in and maintained by databanks such as GENBANK, European Molecular Biology Laboratory (EMBL), National Biomedical Research Foundation (NBRF), or other sequence repositories. Sequence Data, Molecular,Molecular Sequencing Data,Data, Molecular Sequence,Data, Molecular Sequencing,Sequencing Data, Molecular
D004795 Enzyme Stability The extent to which an enzyme retains its structural conformation or its activity when subjected to storage, isolation, and purification or various other physical or chemical manipulations, including proteolytic enzymes and heat. Enzyme Stabilities,Stabilities, Enzyme,Stability, Enzyme
D006801 Humans Members of the species Homo sapiens. Homo sapiens,Man (Taxonomy),Human,Man, Modern,Modern Man
D000072340 NIMA-Interacting Peptidylprolyl Isomerase A highly-conserved peptidyl-prolyl cis/trans isomerase (PPIase) that binds to and isomerizes specific phosphorylated SERINE- or THREONINE-PROLINE (pSer/Thr-Pro) motifs and causes conformational changes in certain proteins associated with the CELL CYCLE. It displays a preference for an acidic residue N-terminal to the isomerized proline bond and regulates MITOSIS, possibly by attenuating the mitosis-promoting activity of NIMA-RELATED KINASE 1. PIN1 Protein,Peptidyl-Prolyl Cis-Trans Isomerase Pin1,Pin1 Peptidylprolyl Isomerase,Isomerase, NIMA-Interacting Peptidylprolyl,Isomerase, Pin1 Peptidylprolyl,NIMA Interacting Peptidylprolyl Isomerase,Peptidyl Prolyl Cis Trans Isomerase Pin1,Peptidylprolyl Isomerase, NIMA-Interacting,Peptidylprolyl Isomerase, Pin1
D000595 Amino Acid Sequence The order of amino acids as they occur in a polypeptide chain. This is referred to as the primary structure of proteins. It is of fundamental importance in determining PROTEIN CONFORMATION. Protein Structure, Primary,Amino Acid Sequences,Sequence, Amino Acid,Sequences, Amino Acid,Primary Protein Structure,Primary Protein Structures,Protein Structures, Primary,Structure, Primary Protein,Structures, Primary Protein
D013329 Structure-Activity Relationship The relationship between the chemical structure of a compound and its biological or pharmacological activity. Compounds are often classed together because they have structural characteristics in common including shape, size, stereochemical arrangement, and distribution of functional groups. Relationship, Structure-Activity,Relationships, Structure-Activity,Structure Activity Relationship,Structure-Activity Relationships
D013816 Thermodynamics A rigorously mathematical analysis of energy relationships (heat, work, temperature, and equilibrium). It describes systems whose states are determined by thermal parameters, such as temperature, in addition to mechanical and electromagnetic parameters. (From Hawley's Condensed Chemical Dictionary, 12th ed) Thermodynamic
D017434 Protein Structure, Tertiary The level of protein structure in which combinations of secondary protein structures (ALPHA HELICES; BETA SHEETS; loop regions, and AMINO ACID MOTIFS) pack together to form folded shapes. Disulfide bridges between cysteines in two different parts of the polypeptide chain along with other interactions between the chains play a role in the formation and stabilization of tertiary structure. Tertiary Protein Structure,Protein Structures, Tertiary,Tertiary Protein Structures

Related Publications

Marcus Jäger, and Yan Zhang, and Jan Bieschke, and Houbi Nguyen, and Maria Dendle, and Marianne E Bowman, and Joseph P Noel, and Martin Gruebele, and Jeffery W Kelly
February 2012, Proceedings of the National Academy of Sciences of the United States of America,
Marcus Jäger, and Yan Zhang, and Jan Bieschke, and Houbi Nguyen, and Maria Dendle, and Marianne E Bowman, and Joseph P Noel, and Martin Gruebele, and Jeffery W Kelly
January 1996, Progress in biophysics and molecular biology,
Marcus Jäger, and Yan Zhang, and Jan Bieschke, and Houbi Nguyen, and Maria Dendle, and Marianne E Bowman, and Joseph P Noel, and Martin Gruebele, and Jeffery W Kelly
September 2014, Biochemistry,
Marcus Jäger, and Yan Zhang, and Jan Bieschke, and Houbi Nguyen, and Maria Dendle, and Marianne E Bowman, and Joseph P Noel, and Martin Gruebele, and Jeffery W Kelly
August 2001, Journal of molecular biology,
Marcus Jäger, and Yan Zhang, and Jan Bieschke, and Houbi Nguyen, and Maria Dendle, and Marianne E Bowman, and Joseph P Noel, and Martin Gruebele, and Jeffery W Kelly
March 2004, Proceedings of the National Academy of Sciences of the United States of America,
Marcus Jäger, and Yan Zhang, and Jan Bieschke, and Houbi Nguyen, and Maria Dendle, and Marianne E Bowman, and Joseph P Noel, and Martin Gruebele, and Jeffery W Kelly
July 2007, Protein science : a publication of the Protein Society,
Marcus Jäger, and Yan Zhang, and Jan Bieschke, and Houbi Nguyen, and Maria Dendle, and Marianne E Bowman, and Joseph P Noel, and Martin Gruebele, and Jeffery W Kelly
May 2008, Biophysical journal,
Marcus Jäger, and Yan Zhang, and Jan Bieschke, and Houbi Nguyen, and Maria Dendle, and Marianne E Bowman, and Joseph P Noel, and Martin Gruebele, and Jeffery W Kelly
November 2019, Physical chemistry chemical physics : PCCP,
Marcus Jäger, and Yan Zhang, and Jan Bieschke, and Houbi Nguyen, and Maria Dendle, and Marianne E Bowman, and Joseph P Noel, and Martin Gruebele, and Jeffery W Kelly
June 2006, Biophysical journal,
Marcus Jäger, and Yan Zhang, and Jan Bieschke, and Houbi Nguyen, and Maria Dendle, and Marianne E Bowman, and Joseph P Noel, and Martin Gruebele, and Jeffery W Kelly
April 2016, Journal of molecular biology,
Copied contents to your clipboard!