6X8N

Crystal Structure of H49A ABLE mutant

6X8N の概要

• エントリーDOI: 10.2210/pdb6x8n/pdb
• 関連するPDBエントリー: 6w6x 6w70
• 分子名称: De novo designed ABLE protein (2 entities in total)
• 機能のキーワード: 4-helix bundle, de novo, ligand-binding, de novo protein
• 由来する生物種: synthetic construct
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 27500.84

構造登録者

Polizzi, N.F. (登録日: 2020-06-01, 公開日: 2020-08-26, 最終更新日: 2024-04-03)

主引用文献

Polizzi, N.F.,DeGrado, W.F.
A defined structural unit enables de novo design of small-molecule-binding proteins.
Science, 369:1227-1233, 2020

PubMed Abstract: The de novo design of proteins that bind highly functionalized small molecules represents a great challenge. To enable computational design of binders, we developed a unit of protein structure-a van der Mer (vdM)-that maps the backbone of each amino acid to statistically preferred positions of interacting chemical groups. Using vdMs, we designed six de novo proteins to bind the drug apixaban; two bound with low and submicromolar affinity. X-ray crystallography and mutagenesis confirmed a structure with a precisely designed cavity that forms favorable interactions in the drug-protein complex. vdMs may enable design of functional proteins for applications in sensing, medicine, and catalysis.

PubMed: 32883865
DOI: 10.1126/science.abb8330

実験手法

X-RAY DIFFRACTION (1.6 Å)