. Author manuscript; available in PMC: 2021 Feb 3.

Published in final edited form as: J Chem Inf Model. 2020 Dec 23;61(1):400–407. doi: 10.1021/acs.jcim.0c01201

Table 1.

Calculated pK_a’s of renin’s catalytic dyad in comparison to those of homologous pepsin-like aspartic proteases

Enzyme	Catalytic dyad	Residue-specific pK_a’s	Stepwise pK_a’s
Renin^a	D38/D226	3.7/5.2	3.2/5.3
		3.5/5.8	3.3/5.9
BACE1^b	D32/D228	4.1/1.9	4.1/1.8
BACE2^b	D48/D241	3.4/2.1	3.7/1.8
CatD^b	D33/D231	4.4/3.3	4.7/2.9
Plmll	D34/D214	3.7/3.9	3.4/4.3

Renin’s calculated pK_a’s based on the simulation run 1 (PDB: 2ren¹⁴) are listed in the first row and those based on the run 2 (PDB: 3sfc³²) are listed in the second row.

The calculated pK_a’s for BACE1, BACE2, and CatD are taken from our previous work.^23,29–31