Table 1.

Predicted pKa of L-cysteine residues in different proteins by different computational methods^a

Protein	Protein Data Bank ID	L-cysteine residue number	Experimental	FDPB (electrostatic classical approach)	PROPKA3 (minimized structure) (empirical approach)	Quantum mechanical calculations
Escherichia coli Trx1	1xob	32	7.1b	7.6	6.6d	6.5d
Human glutharedoxin	1jhb	22	3.5c	5.5–7.2c
Human serum albumin	1n5u	34	5.0d	7.7
Oryctolagus cuniculus glyceraldehide-3-phosphate-dehydrogenase	1j0x	149	5.5d	4.2
Bacillus subtilis thiol-disulfide oxidoreductase resA	1su9	76	8.2d		10.0d	8.1d
Staphylococcus aureus thiorredoxin	2o89	29	6.4d		4.0d	6.5d

pKa, Acid dissociation constant; FDBD, finite difference Poisson–Boltzmann

^aAverage experimental results (“Experimental”) are also presented

^bDyson et al. 1997

^cJao et al. 2006; Foloppe and Nilsson 2007

^dMarino and Gladyshev 2012