Table 4.

The origins of stabilization of ACE domain–surfactin C₁₅ complexes.

Complex	ΔGbinding [kcal/mol]	ΔGintermolecular [kcal/mol]	ΔGvdw ΔGhbond ΔGdesolv [kcal/mol]	Electrostatic Energy [kcal/mol]	Hydrogen Bonds	Hydrophobic Interactions
C-ACE–surfactin C15	−9.5	−17.0	−17.1	0.1	Gly104 Glu123 Agr522	Ala63 Asn66 Asn70 Gly104 Glu123 Trp220 Met233 His353 Ala354 Ser355 Ala356 Trp357 Asp358 Tyr360 His383 Glu384 His387 Glu403 Pro407 His410 Glu411 Ser516 Ser517 Val518 Pro519 Arg522 Tyr523
N-ACE–surfactin C15	−9.2	−16.7	−16.8	0.1	Asp336 Tyr369	Val36 Ser39 Trp201 Gln256 His331 Ala332 Ser333 Trp335 Asp336 His361 Glu362 His365 Tyr369 Arg381 Gly382 Pro385 His388 Glu389 Tyr489 Phe490 His491 Val492 Asn494 Thr496 Arg500 Tyr501