Calixarene docks dimethyllysine on lysozyme
p-Sulfonatocalix[4]arene selectively encapsulates Lys116-Me2 on dimethylated lysozyme, mimicking an aromatic cage.
Source
Structural study of a small molecule receptor bound to dimethyllysine in lysozyme
Study at a glance
- Design
- Other — Crystal and NMR study of p-sulfonatocalix[4]arene bound to dimethylated lysozyme lysines
- N
- Protein–small-molecule structural study — no cohort N
- Population
- Dimethylated hen egg-white lysozyme with sclx4
- Outcome
- Site-selective Lys-Me2 encapsulation by the calixarene
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Inspect source passages
Calixarene docks dimethyllysine on lysozyme
These passages occur verbatim in the stored paper text. They support the points listed below; they do not verify every statement in the explanation.
Two crystal structures were refined at 1.9 and 2.2 Å.
Two almost identical structures (1.9 and 2.2 Å) were refined.
ESI-MS masses were 14,302.2 Da (lysozyme) and 14,498.0 Da (dimethylated).
Electrospray ionization mass spectrometry data (Waters LCT Premier XE) for lysozyme (14,302.2 Da) and dimethylated lysozyme (14,498.0 Da) indicated complete dimethylation of all six lysines and the N-terminus.
What they did
Authors dimethylated hen lysozyme, solved sclx4 co-crystal structures, used 1H/13C NMR chemical shifts, and ran short MD at each Lys-Me2 site.
What they found
Lys116-Me2 is encapsulated in the calixarene; NMR shows a large upfield NεMe shift; accessibility and nearby Arg/Asn contacts explain selectivity versus other lysines.
The limits
What it doesn't show
No histone-tail co-crystal; MM-PBSA could not rank sites; precipitation limited solution stoichiometry.
Key terms
- Dimethyllysine (KMe2)
- Lysine post-translational methylation that creates a cation for aromatic-cage recognition.
- p-Sulfonatocalix[4]arene (sclx4)
- Anionic bowl-shaped receptor used as a synthetic lysine binder.
- Cation–π interaction
- Attraction between a cation (here NMe2) and aromatic faces of the calixarene.
- Aromatic cage
- Protein motif (e.g. chromodomain) that binds methyllysine with aromatics.
- Accessible surface area (ASA)
- Solvent-exposed area used to rank lysine steric accessibility.
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Quiz yourself
Preferred dimethyllysine on lysozyme:
Common questions
Which lysine is selected?
Lys116-Me2, the most projecting dimethyllysine.
What NMR signature marks binding?
Large upfield shift of Lys116-Me2 NεMe at ~2.92 ppm.
What drives binding?
Cation–π plus hydrophobic cavity occupancy, not mainly salt bridges.
Why not other lysines?
Lower steric accessibility; MD shows Arg/Asn contacts unique to Lys116.
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