Modeling iron-catecholates binding to NGAL protein
Structures and properties of iron-catecholates are obtained at quantum calculations. Complexes of NGAL protein with iron catecholates are prepared by flexible docking. Quantum and PoissonBolzmann electrostatic potentials give essential information. In silico modeling provides a reliable basis for studying NGALligand interactions. Electrostatic effects and a network of hydrogen bonds control selective binding.
catechols electrostatic potential iron chelators lipocalins proteinligand docking proteinligand interfaces