. 2020 Jul 6;21(13):4783. doi: 10.3390/ijms21134783

Table 5.

Electrostatic contributions (V_ele, in kcal/mol) of Cu²⁺A and Cu²⁺B ions calculated by the linear interaction energy (LIE) method.

Complex	Dummy Atom	Distance (Ligand—Cu²⁺)	V_ele
TYRBm—l-DOPA	Cu²⁺A	2.79	−17.63
TYRBm—l-DOPA	Cu²⁺B	4.45	−4.16
TYRBm—l-Tyr	Cu²⁺A	3.75	−10.81
TYRBm—l-Tyr	Cu²⁺B	4.69	−7.39
TYRBm—TRO	Cu²⁺A	2.21	−15.04
TYRBm—TRO	Cu²⁺B	4.73	−1.98
TYRBm—KA	Cu²⁺A	5.27	−5.70
TYRBm—KA	Cu²⁺B	4.82	−11.88
TYRBm—KA1	Cu²⁺A	4.56	−9.37
TYRBm—KA1	Cu²⁺B	5.46	−2.26
TYRBm—KA2	Cu²⁺A	3.09	−8.59
TYRBm—KA2	Cu²⁺B	3.76	−1.42
TYRBm—KA3	Cu²⁺A	3.71	−9.91
TYRBm—KA3	Cu²⁺B	3.68	−7.77
TYRBm—KA4	Cu²⁺A	3.68	−2.50
TYRBm—KA4	Cu²⁺B	3.46	−1.07
TYRBm—KA5	Cu²⁺A	3.59	−5.22
TYRBm—KA5	Cu²⁺B	3.64	−7.47