Multiple Intermolecular Interaction Modes of Positively Charged Residues with Adenine in ATP-Binding Proteins

• Published in: Journal of the American Chemical Society Vol. 125; no. 47; pp. 14216 - 14217
• Main Authors: Mao, Lisong, Wang, Yanli, Liu, Yuemin, Hu, Xiche
• Format: Journal Article
• Language: English
• Published: Washington, DC American Chemical Society 26.11.2003
• Subjects: Adenine - chemistry; Adenine - metabolism; Biological and medical sciences; Fundamental and applied biological sciences. Psychology; Interactions. Associations; Intermolecular phenomena; Lysine - chemistry; Lysine - metabolism; Models, Molecular; Molecular biophysics; Protein Binding; Proteins - chemistry; Proteins - metabolism; Quantum Theory; Thermodynamics; Binding protein; Molecular association; Theoretical study; Molecular recognition; Molecular interaction; Hartree Fock method; B-Vitamins; Adenine nucleotide; Interaction energy

Adenosine 5‘-triphosphate (ATP) plays an essential role in all forms of life. Molecular recognition of ATP in ATP-binding proteins is a subject of great importance for understanding enzymatic mechanisms and for drug design. We have carried out a large-scale data mining of the Protein Data Bank (PDB)...