interaction analysis

Non-covalent interactions between proteins and ligands

pymol

pi-pi

  • set ray_shadows,0
  • create 8bcovbond, sele
  • select a1, sele
  • select a2, sele
  • bond a1,a2

  • pseudoatom 9lcenter1, sele
  • pseudoatom 9lcenter2, sele
  • distance 9l-pi_pi_distance, 9lcenter1, 9lcenter2

reference:

  1. PDB中蛋白-小分子配体相互作用的系统性分析 - 知乎 (zhihu.com)