Table 1.

Binding energies and polar interactions between ligands and TLR2 heterodimers. Conserved interactions compared to known crystal structures are underlined.

*Pam₂CSK₄ is bound to mouse proteins. All other models involve human proteins.

	Binding mode		Binding energy	TLR2		TLR1		TLR6
				Main chain	Side chain	Main chain	Side chain	Main chain	Side chain
RPR 120535	TLR2/1	Both chains in TLR2	− 31.1 kcal/mol	F325 F349 L350
		One chain in each receptor	− 32.2 kcal/mol	L324 F325	N294 S329	G313′
	TLR2/6		− 28.5 kcal/mol	F325 Y326 L350 F349
RPR 128506	TLR2/1	Both chains in TLR2	− 31.9 kcal/mol	L324 F325 F349 L350		F312	Q316′
		One chain in each receptor	− 31.4 kcal/mol	D327		G313′	Q316′
	TLR2/6		− 29.9 kcal/mol	L324
RPR 120525	TLR2/1	Both chains in TLR2	− 32.1 kcal/mol	L324 F325 S346
		One chain in each receptor	− 32.5 kcal/mol	F325	D327 S329 Y326	G313′Q316′
	TLR2/6		− 31.7 kcal/mol	G293 F325				L318′
Pam2CSK4*	TLR2/6		− 25.2 kcal/mol	F325 D327 F349				F319′
Pam3CSK4	TLR2/1		− 35.4 kcal/mol	F349	N294	G313′	Q316′