Temperature influence on the stability of the precursor cluster of the thermolysin crystal

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We used the molecular dynamics method to assess the stability of the precursor-cluster (hexamer) of thermolysin crystal over a wide range of temperatures (10–90°C). The simulation results showed that as the temperature increases, the stability of the hexamer, in general, decreases, however, the hexamer does not dissociate at any of the considered temperatures. At a temperature of 60°C, an increase in the stability of the hexamer was observed. This value is close to the temperature of maximum enzymatic activity of thermolysin (70°C). Based on the analysis of the results, it was assumed that the crystallization of thermolysin could be carried out at 60°C.

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作者简介

Y. Kordonskaya

National Research Centre “Kurchatov Institute”

编辑信件的主要联系方式.
Email: yukord@mail.ru
俄罗斯联邦, Moscow

V. Timofeev

NRC “Kurchatov Institute”

Email: yukord@mail.ru

Shubnikov Institute of Crystallography of Kurchatov Complex of Crystallography and Photonics

俄罗斯联邦, Moscow

M. Marchenkova

NRC “Kurchatov Institute”; Southern Federal University

Email: yukord@mail.ru

Shubnikov Institute of Crystallography of Kurchatov Complex of Crystallography and Photonics; The Smart Materials Research Institute

俄罗斯联邦, Moscow; Rostov-on-Don

Y. Pisarevsky

NRC “Kurchatov Institute”

Email: yukord@mail.ru

Shubnikov Institute of Crystallography of Kurchatov Complex of Crystallography and Photonics

俄罗斯联邦, Moscow

S. Silvestrova

The Loginov Moscow Clinical Scientific Center Moscow Health Department

Email: yukord@mail.ru
俄罗斯联邦, Moscow

Y. Dyakova

National Research Centre “Kurchatov Institute”

Email: yukord@mail.ru
俄罗斯联邦, Moscow

M. Kovalchuk

National Research Centre “Kurchatov Institute”; NRC “Kurchatov Institute”

Email: yukord@mail.ru

Shubnikov Institute of Crystallography of Kurchatov Complex of Crystallography and Photonics

俄罗斯联邦, Moscow; Moscow

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2. Fig. 1. RMSF values ​​of the precursor cluster (hexamer) of the thermolysin crystal in the crystallization solution at temperatures in the range from 10–90°C. Each colored curve corresponds to one simulation, the black one to the RMSF values ​​averaged over all independent simulations (three or five) at a certain temperature.

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3. Fig. 2. Precursor cluster (hexamer) of thermolysin crystal in two projections. Letters A–F denote the monomers that make up the hexamer. Green spheres show calcium ions, gray spheres – zinc ions.

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4. Fig. 3. RMSF values ​​averaged over all Cα atoms of the thermolysin crystal precursor cluster in the crystallization solution at different temperatures (from 10 to 90°C). The indicated errors are one standard deviation when averaging RMSF over independent simulations.

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5. Fig. 4. The least stable hexamers at the end of the simulation (100 ns) in two projections at 50 (left) and 70°C (right). Thermolysin molecules do not detach from the hexamer even during MD of the most unstable structures.

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