Subpocket Similarity-Based Hit Identification for Challenging Targets: Application to the WDR Domain of LRRK2

J Chem Inf Model. 2024 Jul 8;64(13):5344-5355. doi: 10.1021/acs.jcim.4c00601. Epub 2024 Jun 25.

Abstract

We herewith applied a priori a generic hit identification method (POEM) for difficult targets of known three-dimensional structure, relying on the simple knowledge of physicochemical and topological properties of a user-selected cavity. Searching for local similarity to a set of fragment-bound protein microenvironments of known structure, a point cloud registration algorithm is first applied to align known subpockets to the target cavity. The resulting alignment then permits us to directly pose the corresponding seed fragments in a target cavity space not typically amenable to classical docking approaches. Last, linking potentially connectable atoms by a deep generative linker enables full ligand enumeration. When applied to the WD40 repeat (WDR) central cavity of leucine-rich repeat kinase 2 (LRRK2), an unprecedented binding site, POEM was able to quickly propose 94 potential hits, five of which were subsequently confirmed to bind in vitro to LRRK2-WDR.

MeSH terms

  • Algorithms
  • Binding Sites
  • Humans
  • Leucine-Rich Repeat Serine-Threonine Protein Kinase-2* / antagonists & inhibitors
  • Leucine-Rich Repeat Serine-Threonine Protein Kinase-2* / chemistry
  • Leucine-Rich Repeat Serine-Threonine Protein Kinase-2* / metabolism
  • Ligands
  • Molecular Docking Simulation*
  • Protein Binding
  • Protein Domains
  • WD40 Repeats

Substances

  • Leucine-Rich Repeat Serine-Threonine Protein Kinase-2
  • Ligands
  • LRRK2 protein, human