Molecular Determinants for ATP-binding in Proteins: A Data Mining and Quantum Chemical Analysis

• Published in: Journal of molecular biology Vol. 336; no. 3; pp. 787 - 807
• Main Authors: Mao, Lisong, Wang, Yanli, Liu, Yuemin, Hu, Xiche
• Format: Journal Article
• Language: English
• Published: England Elsevier Ltd 20.02.2004
• Subjects: Adenine - chemistry; Adenine - metabolism; Adenosine Triphosphate - chemistry; Adenosine Triphosphate - metabolism; ATP-binding proteins; cation–π interactions; Databases, Protein; Hydrogen Bonding; hydrogen bonds; intermolecular interactions; Models, Molecular; Molecular Conformation; Molecular Structure; Nucleotides - chemistry; Nucleotides - metabolism; Protein Binding; Proteins - chemistry; Proteins - metabolism; π–π stacking interactions; PDB, Protein Data Bank; HF, Hartree–Fock; π–π stacking interactions; intermolecular interactions; MP2, second-order Møller–Plesset perturbation theory; hydrogen bonds; ATP-binding proteins; cation–π interactions

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