Table 3. Predicted pKa values of... | Rockefeller University Press

Table 3.

Predicted pKa values of ionizable residues along the pore axis by APBS

Residue	PIP_2-KW (xtal:closed)	PIP₂-KW/GD (xtal:closed)	PIP₂-KW/GD (MD:open)	PIP₂-KW/GD(G) (MD:open)
D173	7.04	7.12	6.50	5.44
	7.32	7.21	5.83	5.90
	7.04	7.12	6.50	6.77
	7.32	7.21	5.88	5.87
G178D		9.92	5.99
		9.39	5.77
		9.92	6.38
		9.39	5.43
E225	5.72	3.32	9.35	8.81
	6.09	5.89	7.21	6.24
	5.72	3.32	5.09	2.54
	6.09	5.89	7.75	6.85
E300	2.11	3.54	5.92	3.45
	2.11	5.69	0.67	6.50
	2.11	3.54	3.92	2.64
	2.11	5.69	3.09	6.32
D256	3.95	4.00	4.30	4.38
	4.01	3.87	3.98	4.01
	3.95	4.00	4.16	4.17
	3.92	3.87	2.69	2.82

Residue	PIP_2-KW (xtal:closed)	PIP₂-KW/GD (xtal:closed)	PIP₂-KW/GD (MD:open)	PIP₂-KW/GD(G) (MD:open)
D173	7.04	7.12	6.50	5.44
	7.32	7.21	5.83	5.90
	7.04	7.12	6.50	6.77
	7.32	7.21	5.88	5.87
G178D		9.92	5.99
		9.39	5.77
		9.92	6.38
		9.39	5.43
E225	5.72	3.32	9.35	8.81
	6.09	5.89	7.21	6.24
	5.72	3.32	5.09	2.54
	6.09	5.89	7.75	6.85
E300	2.11	3.54	5.92	3.45
	2.11	5.69	0.67	6.50
	2.11	3.54	3.92	2.64
	2.11	5.69	3.09	6.32
D256	3.95	4.00	4.30	4.38
	4.01	3.87	3.98	4.01
	3.95	4.00	4.16	4.17
	3.92	3.87	2.69	2.82