Modeling Cu(II) Binding to Peptides Using the Extensible Systematic Force Field

Table 3

(a) Ligand-copper distances (in Å) for different geometries of the copper ion.

Distances for:	Cu^1+ ion	Cu^2+ ion	Cu024	Cu025	Cu026
Cu–His16 (N𝜀2)	3.51	2.36	2.39	2.91	2.90
Cu–Wtr366 (O1)	2.44	3.75	2.13	2.7	2.63
Cu–Gln13 (O𝜀1)	2.54	3.74	2.19	2.71	2.68
Cu–His9 (N𝜀2)	2.85	2.34	2.41	2.94	3.08
Cu–His23 (N𝛿1)	3.86	4.69	2.45	3.05	2.94
Cu–Ser22 (O)	2.49	2.17	2.20	2.69	2.72
His16 (N𝜀2)–Wtr366 (O)	4.89	3.93	3.16	5.6	4.88
His9 (N𝜀2)–His16 (N𝜀2)	6.11	4.46	4.67	5.73	5.85
Gln13 (O𝜀1)–Ser22 (O1)	4.83	5.09	4.27	5.20	5.32
His9 (N𝛿1)–Gln 13 (O𝜀1)	4.44	4.89	3.97	4.53	4.44
His23 (N𝛿1)–Ser22 (O1)	3.07	7.04	3.13	2.96	3.14
Ser22 (O1)–Wtr366 (O)	4.36	4.45	3.06	4.27	4.18
His23 (N𝛿1)–Wtr366 (O1)	6.08	7.86	4.44	5.58	5.54
His23 (N𝛿1)–Gln13 (O𝜀1)	5.69	6.37	3.10	4.41	4.34
His16 (N𝜀2)–Ser22 (O)	4.16	2.94	3.07	3.36	3.8
His9 (N𝛿1)–Wtr366 (O)	3.98	5.32	3.14	4.15	3.61
His9 (N𝛿1)–Ser22 (O)	3.93	3.70	3.19	4.45	4.39
His9 (N𝜀2)–His23 (N𝛿1)	3.26	4.11	4.29	4.81	4.83
His23 (N𝛿1)–His16 (N𝜀2)	5.72	4.92	2.30	2.53	2.62
Gln13 (O𝜀1)–Wtr366 (O)	3.09	7.26	3.01	3.50	3.68
His16 (N𝜀2)–Gln13 (O1)	3.17	5.13	2.73	3.33	3.41

(b) Ligand-copper angles for different geometries of the copper ion¹.

Angles (in^∘) for:	Cu^1+ ion	Cu^2+ ion	Cu024	Cu025	Cu026
N16–Cu–O366	109.29	76.32	84.36	108.41	124.13
N16–Cu–N9	147.48	143.12	154.01	156.76	156.46
N9–Cu–O13	65.25	111.3	118.96	106.37	100.33
O13–Cu–O366	76.52	41.17	88.33	80.71	87.64
N23–Cu–N9	55.67	63.04	95.74	107.51	106.28
N23–Cu–N16	101.63	83.38	71.96	50.44	53.45
N23–Cu–O13	51.21	99.28	54.11	100.31	66.69
N23–Cu–O366	148.79	140.31	148.08	156.41	169.19
O22–Cu–O366	124.45	122.43	90.12	105.02	102.62
O22–Cu–N16	85.89	80.87	84.36	90.97	85.04
O22–Cu–O13	97.62	136.03	153.41	148.27	160.31
O22–Cu–N9	94.59	111.10	87.45	104.26	98.24
N23–Cu–O22	52.65	86.66	131.33	62.16	67.21
N9–Cu–O366	97.21	119.77	87.35	94.59	78.11
N16–Cu–O13	82.45	74.71	74.16	73.57	75.31

¹Refer to Table 3(a) for the exact ligand atoms for column 1.