FIGURE 4.

Modeling the LEDGF-bound IN tetramer. A, quaternary models of LEDGF-bound IN tetramer evaluated in this study. The models were derived from packing interactions observed in IN fragment crystal structures. B, comparison of theoretical shape functions for the four structural models to the experimental data. Theoretical data are shown as dotted purple lines, with experimental data for IN(tetra)-LEDGF(IBD) rendered as solid red lines. C, orthogonal views of the rigid body docking results for each of the four models into the experimental envelope derived from GASBOR analysis.