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Table 4 Intermolecular interactions between Rab39a and natural substrate

From: Computer-aided identification of lung cancer inhibitors through homology modeling and virtual screening

  Binding residues Distance of H-bonds (A°)
H-bonds CYS41:SG - B:ASN849:O 1.82
CYS41:SG - B:ASN849:OD1 2.36
SER51:N - B:THR975:OG1 2.87
SER51:OG - B:GLU973:OE2 1.87
ARG61:NH2 - B:ASN970:OD1 2.56
LYS63:NZ - B:GLU973:OE1 1.96
LYS63:NZ - B:GLU973:OE2 2.82
ASN849:ND2 - :VAL45:O 2.78
Pi-cation PHE49 - B:ARG1008:NH1 6.51
PHE49 - B:ARG1008:NH2 4.56
Pi-sigma B:HIS933 - :PHE49:CE2 3.19
  1. CYS41, VAL45, PHE49, SER51, ARG61 and LYS63 residues in Rab39a bind with natural substrate DENND5B, analysed using Discovery studio