Table 3.

Barnase (BN) – Barstar (BS) interaction: thermodynamic and kinetic data and ZD scores from docking simulations with interfacial water molecules

BS	BN	log kda	log ka	ΔG° (kcal/mol)	ΔΔG (kcal/mol)	Nsol	Best Rank	ZDbest	ZD-s	ZDsc	ZDel	ZDdes
wtb	wt	-5.43	8.57	-19.00	-	50	1	65.5	55.6	41.6	12.0	2.0
wt	H102A	-0.89	8.60	-12.90	6.10	49	1	63.3	53.0	39.4	11.1	2.6
Y29A	wt	-3.00	8.46	-15.60	3.40	53	1	60.4	52.7	40.1	11.0	1.6
Y29A	H102A	-0.82	8.56	-12.70	6.30	50	1	59.5	50.7	38.1	10.6	2.0
Y29F	wt	-5.62	8.48	-19.10	-0.10	52	1	63.1	54.5	41.8	10.1	2.6
Y29F	H102A	-1.35	8.59	-13.50	5.50	48	1	61.7	51.3	38.6	10.6	2.2
D39A	H102A	1.23	8.64	-10.10	8.90	50	1	60.4	48.6	37.8	6.8	4.0
wt	K27A	-2.35	7.71	-13.60	5.40	48	1	61.5	52.6	40.2	9.7	2.7
D39A	K27A	-0.17	7.76	-10.80	8.20	48	1	59.3	48.3	38.6	5.1	4.5
D35A	wt	-2.42	8.28	-14.50	4.50	50	1	58.2	51.4	38.9	9.7	2.8
E76A	wt	-4.68	8.30	-17.70	1.30	49	1	60.6	53.1	42.2	8.5	2.4

^aDetails and legend concerning the quantities reported herein were explained in Table 1.

^bExperimental data from [8] (Table 3) and [12] (Table 1)