Table.

. Distance characteristics of the APE1 enzyme–substrate complex obtained via the equilibrium 1,000 ps QM/MM MD simulation. Mean values are presented together with the standard deviation


Interaction	Distance, Å
H2O:O···AP site:P	1.91 ± 0.03
H2O:O···His309:HE2	2.52 ± 0.17
H2O:H1···Asp210:OD1	1.49 ± 0.07
H2O:H2···Asn212:OD1	2.62 ± 0.47
AP site:O1P···Mg2+	1.84 ± 0.04
AP site:O1P···His309:HE2	1.78 ± 0.09
AP site:O2P···Asn212:HD2	2.08 ± 0.32
dC5:O3’···Mg2+	1.95 ± 0.06
Asp210:OD2···Asn212:H	2.22 ± 0.20