4.9. Molecular Modeling of the ANG Dimer

ANG-D was modeled using the homology modeling tool of the MAESTRO 12.2 software (Schrödinger). The X-ray structures of the RNase A N-swapped dimer (N_D, pdb file 1A2W) and C-swapped dimer (C_D, pdb file 1F0V) dimers [56,57] were used as templates to model the 1–119 aa structure of ANG-N_D and C_D, respectively. The four 120-FRRP-123 C-terminal ANG residues were added to the ANG-N_D model, by means of the chimeric model generation tool of MAESTRO, using the ANG monomer structure (pdb code 1ANG) [8] as template. The ANG-N_D model and the RNase A N_D structure were refined by a step gradient energy minimization process applying the OPLS3e force field. Structures superimposition and image rendering were performed by PyMol v0.99 software (Schrödinger, Cambridge, MA, USA).