Table 3. Theoretical (docking) binding energies for lactose in monomeric and dimeric 2BLG.

Receptor	Binding Site located	Binding energy (kcal mol-1)
Rigid Monomer	Site C	-6.4
Monomer with flexible calyx a	Calyx mouth	-5.4
Rigid Dimer	Sites B and C	-6.4
Dimer with flexible interface b	Site B	-6.7

Site C. Non-interfacial site, located between sheet A and the last helix before the C-terminus.

Site B. Interfacial site.

^ashows results with 7 flexible calyx residues. Equivalent results were obtained with 5 flexible residues.

^bshows results for "full interface" docking, i.e. 7 flexible interfacial residues per subunit.