Fig. 5
Molecular docking of the PspA1-5c+p and HLADRB1*01:01 (Chains A and B). a The 3D structure of the PspA1-5c+p before docking. b The 3D structure of the HLADRB1*01:01 (Chains A and B) (PDB ID: 1AQD) before docking. c Docked complex of the PspA1-5c+p with HLADRB1*01:01. The cartoon representation of the PspA1-5c+p-HLADRB1*01:01 complex is illustrated using the PyMOL software. The PspA1-5c+p, chains A and B of the HLADRB1*01:01 are shown in magenta, green, and cyan, respectively. The lowest energy value of this complex model was -744.3 kcal.mol−1, indicating good binding affinity. d Dimplot interaction diagram between PspA1-5c+p residues and the HLADRB1*01:01 molecule in the docked complex. A number of 7 and 6 residues of PspA1-5c+p were paired with 6 residues from chain A and 5 residues from chain B of the HLA-DRB1_01:01 molecule, respectively. PspA1-5c+p residues, HLADRB1*01:01 residues, hydrogen bonds, salt bridges, and unbound residues are exhibited in green, blue, blue dashed lines, green dashed lines, and red/pink eyelashes, respectively