Evaluation of DNA-protein complex structures using the deep learning method

Phys Chem Chem Phys. 2023 Dec 21;26(1):130-143. doi: 10.1039/d3cp04980a.

Abstract

Biological processes such as transcription, repair, and regulation require interactions between DNA and proteins. To unravel their functions, it is imperative to determine the high-resolution structures of DNA-protein complexes. However, experimental methods for this purpose are costly and technically demanding. Consequently, there is an urgent need for computational techniques to identify the structures of DNA-protein complexes. Despite technological advancements, accurately identifying DNA-protein complexes through computational methods still poses a challenge. Our team has developed a cutting-edge deep-learning approach called DDPScore that assesses DNA-protein complex structures. DDPScore utilizes a 4D convolutional neural network to overcome limited training data. This approach effectively captures local and global features while comprehensively considering the conformational changes arising from the flexibility during the DNA-protein docking process. DDPScore consistently outperformed the available methods in comprehensive DNA-protein complex docking evaluations, even for the flexible docking challenges. DDPScore has a wide range of applications in predicting and designing structures of DNA-protein complexes.

MeSH terms

  • DNA / chemistry
  • Deep Learning*
  • Neural Networks, Computer
  • Protein Binding
  • Proteins / chemistry
  • Research Design

Substances

  • Proteins
  • DNA