1. Antibody: Pembrolizumab (Keytruda), S228P anti-PD1 antibody (engineered)

• Resolution: 2.28 Å

• Species: H. sapiens

• Isotype/subclass: IgG4

• CATH

• Structure: Fab + Fab + Fc.

1.1 Heavy chain 

• structure length (residues): 444

• mutations: No

• disulfide bridges: 22-96, 147-203, 261-321, 367-425.

1.2 Light chain

• structure length (residues): 218

• mutations: No

• disulfide bridges: 23-92, 138-198.

RCSB PDB: 5DK3 - Crystal Structure of Pembrolizumab, a full length IgG4 antibody

5DK3, Pembrolizumab, a full length IgG4 antibody (298K, 25°C, 500 ns)       - random seed #1   >>     RMSD, SASA, RMSF, Rg, H-bonds

5DK3, Pembrolizumab, a full length IgG4 antibody (310K, 37°C, 500 ns)       - random seed #1   >>   RMSD, SASA, RMSF, Rg, H-bonds

5DK3, Pembrolizumab, a full length IgG4 antibody (311.5K, 38.5°C, 500 ns) - random seed #1   >>    RMSD, SASA, RMSF, Rg, H-bonds

 5DK3, Pembrolizumab, a full length IgG4 antibody (313K, 40°C, 500 ns)       - random seed #1   >>    RMSD, SASA, RMSF, Rg, H-bonds

5DK3, Pembrolizumab, a full length IgG4 antibody (298K, 38.5°C, 500 ns)    - random seed #2   >>   RMSD, SASA, RMSF, Rg, H-bonds 

5DK3, Pembrolizumab, a full length IgG4 antibody (310K, 37°C, 500 ns)       - random seed #2   >>    RMSD, SASA, RMSF, Rg, H-bonds

5DK3, Pembrolizumab, a full length IgG4 antibody (311.5K, 38.5°C, 500 ns) - random seed #2   >>     RMSD, SASA, RMSF, Rg, H-bonds

5DK3, Pembrolizumab, a full length IgG4 antibody (313K, 40°C, 500 ns)       - random seed #2  >>    RMSD, SASA, RMSF, Rg, H-bonds

5DK3, Pembrolizumab, a full length IgG4 antibody (298K, 38.5°C, 500 ns)    - random seed #3   >>   RMSD, SASA, RMSF, Rg, H-bonds 

5DK3, Pembrolizumab, a full length IgG4 antibody (310K, 37°C, 500 ns)       - random seed #3   >>    RMSD, SASA, RMSF, Rg, H-bonds

5DK3, Pembrolizumab, a full length IgG4 antibody (311.5K, 38.5°C, 500 ns) - random seed #3   >>     RMSD, SASA, RMSF, Rg, H-bonds

5DK3, Pembrolizumab, a full length IgG4 antibody (313K, 40°C, 500 ns)       - random seed #3  >>    RMSD, SASA, RMSF, Rg, H-bonds