Table 1. Tip-Stat interactions detected in the molecular dynamics simulations.

Region	I		II		III
TIP114-	pY114	R115	P116	Q117	N118	V119	L120	T121	N122
STAT3	K591 s-s	W623 s-s		V637 s-s		Y640 s-s	M648 s-s
	R609 s-s	Q635 hs-s		Y640 m-s		I653 s-s
	S611 s-s			Y657 hs-s
	E612 s-m
	S613 s-s
TIP114-	pY114	R115	P116	Q117	N118	V119	L120	T121	N122
STAT6	R562 s-s	E587 s-s		L609 s-s		Q590 s-hs		D596 s-s
	S564 s-s	I589 s-hs		I589 s-s		F592 s-s
	D565 s-m	H585 s-s		F592 s-s
	S566 s-s
	T572 s-s
TIP127-	pY127	T128	T129	F130	E131	D132	A133	R134	V135
STAT3	K591 s-s	S636 s-m		Y640 s-s
	R609 s-s			Y657 s-s
	S611 s-s
	S613 s-s
TIP127-	pY127	T128	T129	F130	E131	D132	A133	R134	V135
STAT6	K544 s-s	N588 s-m		I589 s-s		R605 s-s		D604 s-s	D608 m-s
	R562 s-s			F592 s-s
	D565 s-m			R605 hs-s
	S566 s-s			L609 s-s
	T572 s-s

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.