1. Complex: TNFα in complex with Fab of Adalimumab 

• CATH

• Resolution: 3.1 Å

• Species: H. sapiens

2. Antigen: Tumor necrosis factor alpha,TNFalpha, TNF-α, cachexin  

• structure length (residues): 157

• mutations: No

• Uniprot

3. Antibody: Adalimumab (Humira)

• Isotype/subclass: IgG1

• Structure: Fab only

3.1 Heavy chain 

• structure length (residues): 219

• mutations: No

• disulfide bridges: 22-96, 148-204

• CDR (residue numbering): 31, 33, 50, 52-57, 103-105 

3.2 Light chain

• structure length (residues): 213

• mutations: No

• disulfide bridges: 23-88, 134-194

• CDR (residue numbering): 1, 30-32, 91-94.

RCSB PDB - 3WD5: Crystal structure of TNFalpha in complex with Adalimumab Fab fragment 

TNF-alpha in complex with Adalimumab, random seed #1 (310K, 37°C, 100 ns) >> RMSD, SASA, RMSF, Rg, H-bonds

TNF-alpha in complex with Adalimumab, random seed #1 (311K, 38°C, 100 ns) >> RMSD, SASA, RMSF, Rg, H-bonds

TNF-alpha in complex with Adalimumab, random seed #1 (312K, 39°C, 100 ns) >> RMSD, SASA, RMSF, Rg, H-bonds

TNF-alpha in complex with Adalimumab, random seed #1 (313K, 40°C, 100 ns) >> RMSD, SASA, RMSF, Rg, H-bonds

TNF-alpha in complex with Adalimumab, random seed #2 (310K, 37°C, 100 ns) >> RMSD, SASA, RMSF, Rg, H-bonds

TNF-alpha in complex with Adalimumab, random seed #2 (311K, 38°C, 100 ns) >> RMSD, SASA, RMSF, Rg, H-bonds

TNF-alpha in complex with Adalimumab, random seed #2 (312K, 39°C, 100 ns) >> RMSD, SASA, RMSF, Rg, H-bonds

TNF-alpha in complex with Adalimumab, random seed #2 (313K, 40°C, 100 ns) >> RMSD, SASA, RMSF, Rg, H-bonds

TNF-alpha (310K, 37°C, 100 ns) - random seed #1

TNF-alpha (311K, 38°C, 100 ns) - random seed #1

TNF-alpha (312K, 39°C, 100 ns) - random seed #1

TNF-alpha (310K, 37°C, 100 ns) - random seed #2

TNF-alpha (311K, 38°C, 100 ns) - random seed #2

TNF-alpha (312K, 39°C, 100 ns) - random seed #2