Long range allostery mediates the regulation of plasminogen activator inhibitor-1 by vitronectin

التفاصيل البيبلوغرافية
العنوان: Long range allostery mediates the regulation of plasminogen activator inhibitor-1 by vitronectin
المؤلفون: Kyle Kihn, Elisa Marchiori, Giovanni Spagnolli, Alberto Boldrini, Luca Terruzzi, Daniel A. Lawrence, Anne Gershenson, Pietro Faccioli, Patrick L. Wintrode
بيانات النشر: Cold Spring Harbor Laboratory, 2022.
سنة النشر: 2022
الوصف: The serpin plasminogen activator inhibitor 1 (PAI-1) spontaneously undergoes a massive structural change from a metastable, active conformation, with a solvent accessible reactive center loop (RCL), to a stable, inactive or latent conformation in which the RCL has inserted into the central β sheet. Physiologically, conversion to the latent state is regulated by the binding of vitronectin which retards the rate of this latency transition approximately 2-fold. We investigated the effects of vitronectin on the PAI-1 latency transition using all-atom path sampling simulations in explicit solvent. In simulated latency transitions of free PAI-1, the RCL is quite mobile as is the gate, the region that impedes RCL access to the central β sheet. This mobility allows the formation of a transient salt bridge that facilitates the transition, and this finding rationalizes existing mutagenesis results. Vitronectin binding reduces RCL and gate mobility by allosterically rigidifying structural elements over 40 Å away from the binding site thus blocking the transition to the latent conformation. The effects of vitronectin are propagated by a network of dynamically correlated residues including a number of conserved sites that have previously been identified as important for PAI-1 stability. Simulations also revealed a transient pocket populated only in the vitronectin bound state which corresponds to a cryptic drug binding site identified by crystallography. Overall, these results shed new light on regulation of the PAI-1 latency transition by vitronectin and illustrate the potential of path sampling simulations for understanding functional conformational changes in proteins and for facilitating drug discovery.
DOI: 10.1101/2022.07.19.500692
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::c996420d713676b40cb982bcc2e0e28d
https://doi.org/10.1101/2022.07.19.500692
رقم الانضمام: edsair.doi...........c996420d713676b40cb982bcc2e0e28d
قاعدة البيانات: OpenAIRE
الوصف
DOI:10.1101/2022.07.19.500692