Figure 1
From: Ensemble learning from ensemble docking: revisiting the optimum ensemble size problem
(a) Side and top views of two representative CDK2 structures (1FQ1B in cyan and 1JSTA in pink). ATP molecules in binding sites are in wireframe. The activation loop is colored in blue (1FQ1B) or red (1JSTA) with a bead in position of Thr160 (1FQ1B) or its phosphorylated form Tpo160 (1JSTA). (b) Extended binding region around ATP molecule (1JSTA). Only residues with more than 50% ligand contact among 315 structures were depicted. (c) Pattern of missing residues in initial receptor ensemble of CDK2 chains and position of residues in extended binding region along sequence. (d) Resolution of X-ray CDK2 structures complexed with or without cyclin.
