5JWU

T4 Lysozyme L99A/M102Q with 1,2-Dihydro-1,2-azaborine Bound

5JWU の概要

• エントリーDOI: 10.2210/pdb5jwu/pdb
• 関連するPDBエントリー: 5JWS 5JWT 5JWV 5JWW 5JWX
• 分子名称: Endolysin, 1,2-dihydro-1,2-azaborinine, CHLORIDE ION, ... (4 entities in total)
• 機能のキーワード: phage lysozyme azaborine, hydrolase
• 由来する生物種: Enterobacteria phage T4 sensu lato
• 細胞内の位置: Host cytoplasm : P00720
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 18796.13

構造登録者

Lee, H.,Fischer, M.,Shoichet, B.K.,Liu, S.-Y. (登録日: 2016-05-12, 公開日: 2016-09-21, 最終更新日: 2023-09-27)

主引用文献

Lee, H.,Fischer, M.,Shoichet, B.K.,Liu, S.Y.
Hydrogen Bonding of 1,2-Azaborines in the Binding Cavity of T4 Lysozyme Mutants: Structures and Thermodynamics.
J.Am.Chem.Soc., 138:12021-12024, 2016

PubMed Abstract: Protein crystallography and calorimetry were used to characterize the binding of 1,2-azaborines to model cavities in T4 lysozyme in direct comparison to their carbonaceous counterparts. In the apolar L99A cavity, affinity for Ab dropped only slightly versus benzene. In the cavity designed to accommodate a single hydrogen bond (L99A/M102Q), Gln102═O···H-N hydrogen bonding for Ab and BEtAb was observed in the crystallographic complexes. The strength of the hydrogen bonding was estimated as 0.94 and 0.64 kcal/mol for Ab and BEtAb, respectively. This work unambiguously demonstrates that 1,2-azaborines can be readily accommodated in classic aryl recognition pockets and establishes one of 1,2-azaborine's distinguishing features from its carbonaceous isostere benzene: its ability to serve as an NH hydrogen bond donor in a biological setting.

PubMed: 27603116
DOI: 10.1021/jacs.6b06566

実験手法

X-RAY DIFFRACTION (1.7 Å)