Table 3.

Experimental and average simulated distances (in Å) between His residues (or water molecules) and copper ions (Cu²⁺A and Cu²⁺B) in the TYRBm-KA system. The experimental distances for His residues were taken from the crystal structure (Protein Data Bank (PDB) code: 5I38) [45]. For the water molecules, the experimental values are 1.96 and 2.28 Å for water molecules in the equatorial and axial positions, respectively [69].

Residue (Atom)	Ion	Experimental Distance	Average Simulated Distances
His204 (NE2)	Cu2+A	2.09	2.15 ± 0.07
His208 (NE2)		2.07	2.30 ± 0.07
His231 (NE2)		2.02	2.02 ± 0.11
WT572 (O)		2.28	2.34 ± 0.07
WT613 (O)		1.96	2.11 ± 0.04
WT657 (O)		1.96	2.12 ± 0.03
His42 (NE2)	Cu2+B	2.09	2.00 ± 0.09
His60 (NE2)		2.07	2.33 ± 0.06
His69 (NE2)		2.02	2.01 ± 0.10
WT610 (O)		1.96	2.11 ± 0.03
WT646 (O)		1.96	2.12 ± 0.03
WT653 (O)		2.28	2.26 ± 0.06

His: Histidine; WT: Water; NE2: Nitrogen atom; O: Oxigen atom; Cu²⁺: Copper ion.