Bioinorganic Chemistry and Applications / 2010 / Article / Tab 3

Research Article

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:C ionC ionCu024Cu025Cu026

Cu–His16 (N 2)3.512.362.392.912.90
Cu–Wtr366 (O1)2.443.752.132.72.63
Cu–Gln13 (O 1)2.543.742.192.712.68
Cu–His9 (N 2)2.852.342.412.943.08
Cu–His23 (N 1)3.864.692.453.052.94
Cu–Ser22 (O)2.492.172.202.692.72
His16 (N 2)–Wtr366 (O)4.893.933.165.64.88
His9 (N 2)–His16 (N 2)6.114.464.675.735.85
Gln13 (O 1)–Ser22 (O1)4.835.094.275.205.32
His9 (N 1)–Gln 13 (O 1)4.444.893.974.534.44
His23 (N 1)–Ser22 (O1)3.077.043.132.963.14
Ser22 (O1)–Wtr366 (O)4.364.453.064.274.18
His23 (N 1)–Wtr366 (O1)6.087.864.445.585.54
His23 (N 1)–Gln13 (O 1)5.696.373.104.414.34
His16 (N 2)–Ser22 (O)4.162.943.073.363.8
His9 (N 1)–Wtr366 (O)3.985.323.144.153.61
His9 (N 1)–Ser22 (O)3.933.703.194.454.39
His9 (N 2)–His23 (N 1)3.264.114.294.814.83
His23 (N 1)–His16 (N 2)5.724.922.302.532.62
Gln13 (O 1)–Wtr366 (O)3.097.263.013.503.68
His16 (N 2)–Gln13 (O1)3.175.132.733.333.41

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

Angles (in for:C ionC ionCu024Cu025Cu026

N16–Cu–O366109.2976.3284.36108.41124.13
N16–Cu–N9147.48143.12154.01156.76156.46
N9–Cu–O1365.25111.3118.96106.37100.33
O13–Cu–O36676.5241.1788.3380.7187.64
N23–Cu–N955.6763.0495.74107.51106.28
N23–Cu–N16101.6383.3871.9650.4453.45
N23–Cu–O1351.2199.2854.11100.3166.69
N23–Cu–O366148.79140.31148.08156.41169.19
O22–Cu–O366124.45122.4390.12105.02102.62
O22–Cu–N1685.8980.8784.3690.9785.04
O22–Cu–O1397.62136.03153.41148.27160.31
O22–Cu–N994.59111.1087.45104.2698.24
N23–Cu–O2252.6586.66131.3362.1667.21
N9–Cu–O36697.21119.7787.3594.5978.11
N16–Cu–O1382.4574.7174.1673.5775.31

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

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