TABLE 4.
Comparison of the estimates of accessible surface area and the buried surface area in the GIPr ECD-Gipg013 Fab and GIPr ECD-GIP(1–42)complexes using PISA
Complex | Accessible surface area | Buried surface area | ΔGinta | ΔGdissb |
---|---|---|---|---|
Å2 | Å2 | kcal/m | kcal/m | |
GIPr ECD- Gipg013 Fab, A-PQc | 23,740 | 5210 | −34.0 | 4.0 |
GIPr ECD- Gipg013 Fab, B-CDc | 24,300 | 5110 | −39.5 | 7.1 |
GIPr ECD-GIP(1–42), PDB code 2QKH | 7920 | 1250 | −7.9 | −0.3 |
a Solvation free energy gain upon formation of the assembly, in kcal/m.
b Free energy of assembly dissociation, in kcal/m, where ΔGdiss > 0 indicates a thermodynamically stable complex.
c A-PQ and B-CD denote the complex chains in the asymmetric unit of the crystal structure of GIPr ECD- Gipg013 Fab, where A and B are GIPr ECDs, and PQ and CD are Fab fragments of Gipg013. When the interface of heavy and light chains of Gipg013 Fab is excluded in the complex for free energy calculations, complex 1 (A-PQ) has a ΔGint and ΔGdiss of −11.9 and 2.4, respectively. Complex 2 (B-CD) has a ΔGint and ΔGdiss of −12.1 and 2.2, respectively, indicating a stable complex compared with GIPr ECD-GIP(1–42).