5JWU: T4 Lysozyme L99a/m102q With 1,2-dihydro-1,2-azaborine Bound

Citation:
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 horizontal lineO...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.
PDB ID: 5JWUDownload
MMDB ID: 143321
PDB Deposition Date: 2016/5/12
Updated in MMDB: 2016/10
Experimental Method:
x-ray diffraction
Resolution: 1.7  Å
Source Organism:
Similar Structures:
Biological Unit for 5JWU: monomeric; determined by author and by software (PISA)
Molecular Components in 5JWU
Label Count Molecule
Protein (1 molecule)
1
Endolysin(Gene symbol: e)
Molecule annotation
Chemicals (3 molecules)
1
1
2
2
* Click molecule labels to explore molecular sequence information.

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