title: A structural dissection of large protein-protein crystal packing contacts.
abstract: With the rapid increase in crystal structures of protein-protein complexes deposited in the Protein Data Bank (PDB), more and more crystal contacts have been shown to have similar or even larger interface areas than biological interfaces. However, little attention has been paid to these large crystal packing contacts and their structural principles remain unknown. To address this issue, we used a comparative feature analysis to analyze the geometric and physicochemical properties of large crystal packing contacts by comparing two types of specific protein-protein interactions (PPIs), weak transient complexes and permanent homodimers. Our results show that although large crystal packing contacts have a similar interface area and contact size as permanent homodimers, they tend to be more planar, loosely packed and less hydrophobic than permanent homodimers and cannot form a central core region that is fully buried during interaction. However, the properties of large crystal packing contacts, except for the interface area and contact size, more closely resemble those of weak transient complexes. The large overlap between biological and large crystal packing contacts indicates that interface properties are not efficient indicators for classification of biological interfaces from large crystal packing contacts and finding other specific features urgently needed.
authors.affiliation: College of Chemistry, Sichuan University, Chengdu, Sichuan 610064, PR China.
authors.forename: Jiesi
authors.initials: J
authors.lastname: Luo
authors.affiliation: College of Chemistry, Sichuan University, Chengdu, Sichuan 610064, PR China.
authors.forename: Zhongyu
authors.initials: Z
authors.lastname: Liu
authors.affiliation: College of Chemistry, Sichuan University, Chengdu, Sichuan 610064, PR China.
authors.forename: Yanzhi
authors.initials: Y
authors.lastname: Guo
authors.affiliation: College of Chemistry, Sichuan University, Chengdu, Sichuan 610064, PR China.
authors.forename: Menglong
authors.initials: M
authors.lastname: Li
mesh_terms: D003198:Computer Simulation; D030562:Databases, Protein; D008958:Models, Molecular; D011485:Protein Binding; D011487:Protein Conformation; D025941:Protein Interaction Mapping; D055503:Protein Multimerization; D011506:Proteins / Q000737:chemistry*; D015203:Reproducibility of Results
chemical_list: D011506:Proteins