. 2015 Jan 29;290(12):7336–7344. doi: 10.1074/jbc.M114.630160

TABLE 2.

Occupancy of hydrogen bonds between D-loop residues and canonical active site residues during 50-ns MD simulations of PARP13 or PARP15

Donor-acceptor	Occupancy
	%
PARP13
Tyr⁸²⁶(OH)-His⁸¹⁰(N_imidazol)^a	79.5
Tyr⁷⁸⁷(OH)-Glu⁸⁰⁸(O_acid)^a	88.0
Tyr⁸¹⁹(N_backbone)-Glu⁸⁰⁸(O_acid)^a	98.8
Tyr⁸¹⁴(N_backbone)^a-Tyr⁸¹⁹(OH)	67.4
Asn⁸¹²(N_{side chain})^a-Ile⁸⁵⁵(O_backbone)	72.3
Thr⁷⁸⁹(OH)-His⁸⁰⁷(O_backbone)^a^,^b	81.6

PARP15
Tyr⁵⁷⁶(OH)-Asn⁵⁶⁰(O _{side chain})^a^,^b	29.2
Tyr⁵⁸²(OH)-Asn⁵⁶⁰(O _{side chain})^a	0.8
Tyr⁵⁸²(OH)-Asn⁵⁶⁰(N _{side chain})^a^,^b	0
Asn⁵⁶⁰(NH _{side chain})^a-Tyr⁵⁸²(OH)^b	0.5

^a D-loop residue.

^b Not present in crystal structure.