Table I.

Kinetic parameters and calculated IC₅₀ and off-rate for peptides used in the simulations

Peptide name	kass (μM−1min−1)	kass,DM (μM−1min−1)	kdis (min−1)	kdis,DM (min−1)	koff a (min−1)	koff,DM (min−1)	IC50 b (μM)	IC50,DM (μM)
Probe peptide	0.048	0.192	0.00017	0.00043	0.0002	0.0003	0.0308	0.0336
Peptide 1	0.114	0.228	0.00027	0.013	0.0003	0.0035	0.0224	0.1919
Peptide 2	0.048	0.192	0.00017	0.00043	0.0002	0.0003	0.0308	0.0336
Peptide 3	0.114	0.228	0.0027	0.0027	0.0027	0.0033	0.1803	0.1645
Peptide 4	0.114	0.228	0.0027	0.0054	0.0027	0.0040	0.1803	0.2011
Peptide 5	0.114	0.228	0.0027	0.013	0.0027	0.0059	0.1803	0.3123
Peptide 6	0.114	0.228	0.0027	0.026	0.0027	0.0091	0.1803	0.5255
Peptide 7	0.114	0.228	0.0027	0.013	0.0027	0.0059	0.1803	0.3123
Peptide 8	0.114	0.228	0.0054	0.026	0.0053	0.0117	0.3531	0.6585
Peptide 9	0.114	0.228	0.0081	0.039	0.0080	0.0176	0.5255	1.021
Peptide 10	0.114	0.228	0.0108	0.052	0.0106	0.0234	0.6959	1.399
Peptide 11	0.114	0.228	0.0027	0.013	0.0027	0.0059	0.1803	0.3123
Peptide 12	0.114	0.456	0.0027	0.013	0.0027	0.0059	0.1803	0.2713
Peptide 13	0.114	0.684	0.0027	0.013	0.0027	0.0058	0.1803	0.2455
Peptide 14	0.114	0.912	0.0027	0.013	0.0027	0.0058	0.1803	0.2273
Peptide 15	0.114	0.114	0.0027	0.0027	0.0027	0.0033	0.1803	0.1706
Peptide 16	0.114	0.114	0.0027	0.0054	0.0027	0.0040	0.1803	0.2111
Peptide 17	0.114	0.114	0.0027	0.013	0.0027	0.0059	0.1803	0.3402
Peptide 18	0.114	0.114	0.0027	0.026	0.0027	0.0091	0.1803	0.6069

^aIntrinsic (k_off, without DM) and DM-catalyzed (k_off,DM, with 0.25 μM DM) off-rates were calculated by simulating dissociation reactions of 0.1 μM DR-peptide complex for each peptide and fitting the dissociation curves with a one-phase exponential decay equation. Input values for k_ass, k_ass,DM, k_dis and k_dis,DM rate constants for simulation of each peptide dissociation reaction are shown. Values for k_+DM and k_−DM were kept constant at 0.0216 μM⁻¹min⁻¹ and 0.216 min⁻¹ respectively for all the peptides.

^bIC₅₀ was calculated at equilibrium time point of 19200 minutes.