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).