title: Protein-nucleic acid recognition: statistical analysis of atomic interactions and influence of DNA structure.
abstract: We analyzed structural features of 11,038 direct atomic contacts (either electrostatic, H-bonds, hydrophobic, or other van der Waals interactions) extracted from 139 protein-DNA and 49 protein-RNA nonhomologous complexes from the Protein Data Bank (PDB). Globally, H-bonds are the most frequent interactions (approximately 50%), followed by van der Waals, hydrophobic, and electrostatic interactions. From the protein viewpoint, hydrophilic amino acids are over-represented in the interaction databases: Positively charged amino acids mainly contact nucleic acid phosphate groups but can also interact with base edges. From the nucleotide point of view, DNA and RNA behave differently: Most protein-DNA interactions involve phosphate atoms, while protein-RNA interactions involve more frequently base edge and ribose atoms. The increased participation of DNA phosphate involves H-bonds rather than salt bridges. A statistical analysis was performed to find the occurrence of amino acid-nucleotide pairs most different from chance. These pairs were analyzed individually. Finally, we studied the conformation of DNA in the interaction sites. Despite the prevalence of B-DNA in the database, our results suggest that A-DNA is favored in the interaction sites.
authors.affiliation: Centre de Biophysique Moléculaire Numérique, Faculté Universitaire des Sciences Agronomiques, Gembloux, Belgium.
authors.forename: Diane
authors.initials: D
authors.lastname: Lejeune
authors.forename: Nicolas
authors.initials: N
authors.lastname: Delsaux
authors.forename: Benoît
authors.initials: B
authors.lastname: Charloteaux
authors.forename: Annick
authors.initials: A
authors.lastname: Thomas
authors.forename: Robert
authors.initials: R
authors.lastname: Brasseur
mesh_terms: D000596:Amino Acids / Q000032:analysis / Q000737:chemistry; D001665:Binding Sites; D004247:DNA / Q000737:chemistry*; D004268:DNA-Binding Proteins / Q000737:chemistry*; D003627:Data Interpretation, Statistical; D030562:Databases, Protein; D006860:Hydrogen Bonding; D057927:Hydrophobic and Hydrophilic Interactions; D008958:Models, Molecular; D015394:Molecular Structure; D009690:Nucleic Acid Conformation; D011485:Protein Binding; D012313:RNA / Q000737:chemistry; D016601:RNA-Binding Proteins / Q000737:chemistry*; D055672:Static Electricity
chemical_list: D000596:Amino Acids; D004268:DNA-Binding Proteins; D016601:RNA-Binding Proteins; D012313:RNA; D004247:DNA