Tip-Stat interactions detected in the molecular dynamics simulations.

Only those interactions that were stable over more than 30% of the simulation time are reported. Residues of Tip are shown in bold and their interacting partners from Stat3/6 are listed in the column below. The letters ‘m’ and ‘s’ denote whether an interaction is formed by the main-chain or side-chain atoms, respectively (e.g. m-s denotes an interaction between the main-chain of the first residue (from Tip) and the side chain of the second residue (from STAT)). ‘hs’ denotes the special situation, in which only the hydrophobic atoms but not the polar part of a sidechain is involved in an interaction. In the top line, the three main interacting regions (I to III) are indicated. Region I comprises the phosphotyrosine itself and the adjacent residue pY+1. Region II comprises residues pY+2 and pY+3. The remaining C-terminal residues (pY+4 to pY+8) constitute region III.