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. Author manuscript; available in PMC: 2012 Oct 26.
Published in final edited form as: J Chem Inf Model. 2011 Apr 26;51(5):1074–1082. doi: 10.1021/ci200083f

Table 3.

Key geometric parameters at the active site in the enalaprilat-ACE complex

Bond length (Å) and
bond angle (deg)		 QM/MM MD X-ray11
Zn···Nε2(H383) 1.99±0.06 2.10
Zn···Nε2(H387) 1.98±0.06 2.05
Zn···Oε1(E411) 2.04±0.07 1.89
Zn···O1 2.08±0.08 2.01
O2···Hε2(E384) 1.82±0.16 2.71a
O9···Hζ1(K511) 1.65±0.14 2.84b
O9···Hη(Y520) 1.71±0.20 2.61a
O7···Hε2(H353) 1.95±0.25 2.68b
O1···Hη(Y523) 1.72±0.14 2.82a
H6···O(A354) 1.94±0.24 2.96b
Cl···Zn 10.11±0.31 10.40
Cl···Hε(R522) 1.89±0.12 3.15c
Cl···H22(R522) 1.96±0.16 3.53c
Cl···Hη(Y224) 1.85±0.31 3.09d
Nε2(H383)···Zn···O1 110.7±7.6 116.5
Nε2(H387)···Zn···O1 118.9±7.8 125.2
Oε1(E411)···Zn···O1 103.5±7.3 103.6
a

distance between O-O atoms.

b

distance between O-N atoms.

c

distance between Cl and N atoms.

d

distance between Cl and O atoms.