8Q6C

The RSL-D32N - sulfonato-calix[8]arene complex, P63 form, acetate pH 4.0

8Q6C の概要

• エントリーDOI: 10.2210/pdb8q6c/pdb
• 関連するPDBエントリー: 6z5q
• 分子名称: Fucose-binding lectin protein, GLYCEROL, beta-D-fructopyranose, ... (5 entities in total)
• 機能のキーワード: biomaterials, beta-propeller, crystal engineering, molecular glue, sugar binding protein
• 由来する生物種: Ralstonia solanacearum
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 11494.31

構造登録者

Flood, R.J.,Crowley, P.B. (登録日: 2023-08-11, 公開日: 2024-03-06, 最終更新日: 2024-03-20)

主引用文献

Flood, R.J.,Mockler, N.M.,Thureau, A.,Malinska, M.,Crowley, P.B.
Supramolecular Synthons in Protein-Ligand Frameworks.
Cryst.Growth Des., 24:2149-2156, 2024

PubMed Abstract: Supramolecular synthons, defined as reproducible intermolecular structural units, have greatly aided small molecule crystal engineering. In this paper, we propose that supramolecular synthons guide ligand-mediated protein crystallization. The protein RSL and the macrocycle sulfonato-calix[8]arene cocrystallize in at least four ways. One of these cocrystals is a highly porous cube comprising protein nodes connected by calixarene dimers. We show that mutating an aspartic acid to an asparagine results in two new cubic assemblies that depend also on the crystallization method. One of the new cubic arrangements is mediated by calixarene trimers and has a ∼30% increased cell volume relative to the original crystal with calixarene dimers. Crystals of the sulfonato-calix[8]arene sodium salt were obtained from buffered conditions similar to those used to grow the protein-calix[8]arene cocrystals. X-ray analysis reveals a coordination polymer of the anionic calix[8]arene and sodium cation in which the macrocycle is arranged as staggered stacks of the pleated loop conformation. Remarkably, the calixarene packing arrangement is the same in the simple salt as in the protein cocrystal. With the pleated loop conformation, the calixarene presents an extended surface for binding other calixarenes (oligomerization) as well as binding to a protein patch (biomolecular complexation). Small-angle X-ray scattering data suggest pH-dependent calixarene assembly in solution. Therefore, the calix[8]arene-calix[8]arene structural unit may be regarded as a supramolecular synthon that directs at least two types of protein assembly, suggesting applications in protein crystal engineering.

PubMed: 38463617
DOI: 10.1021/acs.cgd.3c01480

実験手法

X-RAY DIFFRACTION (1.38 Å)