Fig. 2. Views of the KDM4A·Fe(iii)·O2-substrate (H3(7–12)K9me3) complex. (a) Geometry of the optimized ferric-superoxo [Fe(iii)–O2] complex for KDM4A. (b) The quantum mechanical region used in calculations. Wiggly lines define the boundary of the QM/MM partition. The views were derived from a modeled structure of Fe(iii)–O2 complexed with H3(7–12)K9me3 (based PDB: 2OQ6) as described in Methods.
