5Y2Y

Crystal structure of HaloTag (M175C) complexed with dansyl-PEG2-HaloTag ligand

Summary for 5Y2Y

• Entry DOI: 10.2210/pdb5y2y/pdb
• Descriptor: Haloalkane dehalogenase, 5-(dimethylamino)-~{N}-[2-(2-hexoxyethoxy)ethyl]naphthalene-1-sulfonamide, CHLORIDE ION, ... (4 entities in total)
• Functional Keywords: halotag, haloalkane dehalogenase, dansyl ligand, hydrolase
• Biological source: Rhodococcus sp.
• Total number of polymer chains: 2
• Total formula weight: 68348.86

Authors

Lee, H.,Kang, M.,Rhee, H.,Lee, C. (deposition date: 2017-07-27, release date: 2017-09-06, Last modification date: 2023-11-22)

Primary citation

Kang, M.G.,Lee, H.,Kim, B.H.,Dunbayev, Y.,Seo, J.K.,Lee, C.,Rhee, H.W.
Structure-guided synthesis of a protein-based fluorescent sensor for alkyl halides
Chem. Commun. (Camb.), 53:9226-9229, 2017

PubMed Abstract: Alkyl halides are potentially mutagenic carcinogens. However, no efficient fluorescent sensor for alkyl halide detection in human-derived samples has been developed to date. Herein, we report a new protein-based fluorescent sensor for alkyl halides. Analysis of the HaloTag holo-crystal structure with its covalently attached ligand revealed an unexpected cavity, allowing for the design of a new fluorogenic ligand. This ligand showed the highest fluorescence response (300-fold) and fastest binding kinetics (t < 150 s) to a HaloTag mutant (M175P) protein. This protein-based sensor system was effectively used to detect alkyl halides in human serum and monitor real-time protein alkylation.

PubMed: 28766590
DOI: 10.1039/c7cc03714g

Experimental method

X-RAY DIFFRACTION (2.27 Å)