9G3C

Crystal Structure of the artificial protein METP in complex with cadmium ion at different temperatures. 200 K data collection

9G3C の概要

• エントリーDOI: 10.2210/pdb9g3c/pdb
• 分子名称: METP artificial protein, CADMIUM ION (3 entities in total)
• 機能のキーワード: de novo design, room temperature, cadmium-sulphur cluster, denovo protein, de novo protein
• 由来する生物種: synthetic construct
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 3067.66

構造登録者

Di Costanzo, L.,La Gatta, S.,Chino, M. (登録日: 2024-07-12, 公開日: 2024-12-04, 最終更新日: 2025-01-22)

主引用文献

Di Costanzo, L.F.,Sgueglia, G.,Orlando, C.,Polentarutti, M.,Leone, L.,La Gatta, S.,De Fenza, M.,De Gioia, L.,Lombardi, A.,Arrigoni, F.,Chino, M.
Structural insights into temperature-dependent dynamics of METPsc1, a miniaturized electron-transfer protein.
J.Inorg.Biochem., 264:112810-112810, 2025

PubMed Abstract: The design of protein-metal complexes is rapidly advancing, with applications spanning catalysis, sensing, and bioremediation. We report a comprehensive investigation of METPsc1, a Miniaturized Electron Transfer Protein, in complex with cadmium. This study elucidates the impact of metal coordination on protein folding and structural dynamics across temperatures from 100 K to 300 K. Our findings reveal that METPsc1, composed of two similar halves stabilized by intramolecular hydrogen bonds, exhibits a unique "clothespin-like" recoil mechanism. This allows it to adapt to metal ions of varying radii, mirroring the flexibility observed in natural rubredoxins. High-resolution crystallography and molecular dynamics simulations unveil concerted backbone motions and subtle temperature-dependent shifts in side-chain conformations, particularly for residues involved in crystal packing. Notably, CdS bond lengths increase with temperature, correlating with anisotropic motions of the sulfur atoms involved in second-shell hydrogen bonding. This suggests a dynamic role of protein matrix upon redox cycling. These insights into METPsc1 highlight its potential for catalysis and contribute to the designing of artificial metalloproteins with functional plasticity.

PubMed: 39689412
DOI: 10.1016/j.jinorgbio.2024.112810

実験手法

X-RAY DIFFRACTION (1.9 Å)