- Tytuł:
- Halogen bonds involved in binding of halogenated ligands by protein kinases
- Autorzy:
-
Poznański, Jarosław
Winiewska, Maria
Czapinska, Honorata
Poznańska, Anna
Shugar, David - Powiązania:
- https://bibliotekanauki.pl/articles/1038796.pdf
- Data publikacji:
- 2016
- Wydawca:
- Polskie Towarzystwo Biochemiczne
- Tematy:
-
halogen bonding
protein kinase
ligand binding
PDB screening - Opis:
- Analysis of 664 known structures of protein kinase complexes with halogenated ligands revealed 424 short contacts between a halogen atom and a potential protein X-bond acceptor, the topology and geometry of which were analyzed according to the type of a halogen atom (X = Cl, Br, I) and a putative protein X-bond acceptor. Among 236 identified halogen bonds, the most represented ones are directed to backbone carbonyls of the hinge region and may replace the pattern of ATP-like hydrogen bonds. Some halogen-π interactions with either aromatic residues or peptide bonds, that accompany the interaction with the hinge region, may possibly enhance ligand selectivity. Interestingly, many of these halogen-π interactions are bifurcated. Geometrical preferences identify iodine as the strongest X-bond donor, less so bromine, while virtually no such preferences were observed for chlorine; and a backbone carbonyl as the strongest X-bond acceptor. The presence of a halogen atom in a ligand additionally affects the properties of proximal hydrogen bonds, which according to geometrical parameters get strengthened, when a nitrogen of a halogenated ligand acts as the hydrogen bond donor.
- Źródło:
-
Acta Biochimica Polonica; 2016, 63, 2; 203-214
0001-527X - Pojawia się w:
- Acta Biochimica Polonica
- Dostawca treści:
- Biblioteka Nauki
Artykuł