Table 2.

Intermolecular contacts observed in complexes of Tk-hefu-10 and 11 with K_V1.3 and 1.6 during MD simulations

Contactsa	Number of contacts in complexes
	KV1.3		KV1.6
	Tk-hefu-10	Tk-hefu-11	Tk-hefu-10	Tk-hefu-11
All specific interactionsb
Long-lived	20	27	16	25
Medium-lived	9	9	19	20
Short-lived	16	8	11	8
Weak	5	2	6	6
Hydrogen bonds
Long-lived	10	11	7	11
Medium-lived	6	5	10	9
Short-lived	9	5	9	6
Weak	3	1	3	2
Salt bridges
Long-lived	4	7	5	6
Medium-lived	-	-	3	6
Short-lived	5	2	-	-
Weak	-	-	2	2
Stacking/π-π interactions
Long-lived	3	3	2	2
Medium-lived	1	3	1	2
Short-lived	-	1	1	2
Weak	-	1	-	-
Cation-π interactions
Long-lived	3	6	2	6
Medium-lived	2	1	5	3
Short-lived	2	-	1	-
Weak	2	-	1	2
All nonspecific (hydrophobic) interactions
Long-lived	175	163	130	135
Medium-lived	77	71	82	85
Short-lived	52	39	43	53
Weak	24	18	21	31

^aLifetime of each contact is counted as part of MD trajectory time (450 ns in total, the first 50 ns were not taken into account to get representative data). Weak contacts: lifetime is equal to or greater than 7% and less than 10%; short-lived contacts: lifetime is is equal to or greater than 10% but less than 20%; medium-lived contacts: lifetime is is equal to or greater than 20% but less than 50%; long-lived contacts: lifetime is is equal to or greater than 50%.

^bHydrogen bonds, salt bridges, stacking/π-π interactions, and cation-π interactions.