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Protein-RNA Docking Benchmark v3.0 integrated with Binding Affinity
  • +2
  • Shri Kant,
  • NITHIN Chandran,
  • Sunandan Mukherjee,
  • Atanu Maity,
  • Ranjit Prasad Bahadur
Shri Kant
Indian Institute of Technology Kharagpur Department of Biotechnology
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NITHIN Chandran
Uniwersytet Warszawski
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Sunandan Mukherjee
Miedzynarodowy Instytut Biologii Molekularnej i Komorkowej w Warszawie
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Atanu Maity
Indian Institute of Technology Kharagpur Department of Biotechnology
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Ranjit Prasad Bahadur
Indian Institute of Technology Kharagpur Department of Biotechnology

Corresponding Author:r.bahadur@bt.iitkgp.ac.in

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Abstract

This study introduces a revised protein-RNA docking benchmark version 3.0 incorporating binding affinity data. A total of 173 unique RNA-binding domains, present in the RNA-binding proteins, are catalogued in this updated benchmark. A collection of 197 test cases has been curated from 288 unique protein-RNA complexes present in the Protein Data Bank. Among these, 27 cases are unbound-unbound (UU) type, where both the binding partners are in their unbound states, 160 are unbound-bound (UB) type where only the protein is in unbound state, and remaining 10 are bound-unbound (BU) type where only the RNA is in unbound state. The benchmark is categorized into three classes based on the conformational flexibility of the protein interface: 117 rigid-body (R) complexes with minimal structural changes, 41 semi-flexible (S) complexes showing moderate conformational changes and 29 full-flexible (X) complexes with significant conformational changes. The current benchmark represents a 62% increase in the number of test cases compared to its previous version. Moreover, experimentally determined binding affinity (K d) values are provided for 105 protein-RNA complexes, which is a subset of the docking benchmark. This updated dataset will facilitate the evaluation of both rigid-body and flexible docking methods as well as the methods that aim to predict the binding affinity. The updated benchmark is freely available at [http://www.csb.iitkgp.ac.in/applications/PRDBv3/PRDBv3.php](http://www.csb.iitkgp.ac.in/applications/PRDBv3/PRDBv3.php).
12 Sep 2024Submitted to PROTEINS: Structure, Function, and Bioinformatics
23 Sep 2024Submission Checks Completed
23 Sep 2024Assigned to Editor
23 Sep 2024Review(s) Completed, Editorial Evaluation Pending
10 Oct 2024Reviewer(s) Assigned
09 Dec 2024Editorial Decision: Revise Major