TABLE 1.

Active site interatomic distances (in Å) for the simulated pol-β with substrate and closed crystal form (1BPY)

Distance	1BPY (x-ray)	Pol-β/DNA/dCTP (10 ns)
Mg2+(A)-Asp-190:OD2	2.2	1.78
Mg2+(A)-Asp-192:OD1	2.2	1.84
Mg2+(A)-Asp-256:OD2	2.6	1.83
Mg2+(A)-dCTP:O1A	1.9	1.84
Mg2+(A)-WAT1	n/a	2.11
Mg2+(B)-Asp-190:OD1	2.7	1.78
Mg2+(B)-Asp-192:OD2	2.0	1.80
Mg2+(B)-dCTP:O2B	2.1	1.83
Mg2+(B)-dCTP:O2G	2.0	1.89
Mg2+(B)-WAT2	2.0	2.02
Mg2+(B)-WAT3	n/a	2.00
P10:O3′-dCTP:Pα	n/a	4.20

Mg²⁺(A), catalytic magnesium; Mg²⁺(B), nucleotide binding magnesium; dCTP, 2′ -deoxyadenosine 5′ -triphosphate; P10, primer nucleotide; n/a, absent in the crystal structure.