. Author manuscript; available in PMC: 2015 Aug 13.

Published in final edited form as: Biochemistry. 2011 Apr 25;50(19):3946–3956. doi: 10.1021/bi101137n

Table 2.

Structural and Energetic Parameters Obtained from MD simulations and QM-MM Calculations for the wt and Distal Mutants of Ctb^a

protein	wt		G8_WF		E7_HL	B10_YF	B10_YF/E7_HL
conformation	cf₁	cf₂	cf₁	cf₂
no. of H-bond	3	3	2–3	0	2	1	1
ΔE_O₂ (kcal/mol)	34.9	31.9	38.2	27.1	36.1	30.5	30.4
d_Fe–O (Å)	1.85	1.78	1.78	1.77	1.77	1.77	1.78
d_O–O (Å)	1.31	1.30	1.31	1.29	1.31	1.30	1.30
φ_Fe–O–O	122.0	124.4	122.9	121.9	122.0	122.0	122.1
q_O₂(e)	−0.403	−0.337	−0.388	−0.263	−0.367	−0.297	−0.302
k_off (s⁻¹)	0.0041		0.0330		0.0003	0.0088	0.0028

The O₂ dissociation rate constants taken from Table 1 are listed as references.