Calcium in PDB 8fj8: Crystal Structure of Mn(2+),Ca(2+)-S100B

The structure of Crystal Structure of Mn(2+),Ca(2+)-S100B, PDB code: 8fj8 was solved by D.A.Hunter, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.30 / 2.17
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	34.598, 90.602, 58.087, 90, 90, 90
R / Rfree (%)	20.1 / 25.7

The structure of Crystal Structure of Mn(2+),Ca(2+)-S100B also contains other interesting chemical elements:

Manganese

(Mn)

1 atom

The binding sites of Calcium atom in the Crystal Structure of Mn(2+),Ca(2+)-S100B (pdb code 8fj8). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Crystal Structure of Mn(2+),Ca(2+)-S100B, PDB code: 8fj8:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of Mn(2+),Ca(2+)-S100B


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of Mn(2+),Ca(2+)-S100B within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca101 b:64.2 occ:1.00 O A:SER18 2.3 63.6 1.0 O A:ASP23 2.3 67.6 1.0 O A:GLU21 2.4 68.0 1.0 O A:LYS26 2.5 57.0 1.0 OE1 A:GLU31 2.5 58.2 1.0 OE2 A:GLU31 2.7 67.3 1.0 CD A:GLU31 3.0 61.9 1.0 C A:SER18 3.4 62.4 1.0 C A:ASP23 3.4 73.2 1.0 C A:GLU21 3.6 73.1 1.0 C A:LYS26 3.7 57.3 1.0 CA A:SER18 3.9 58.6 1.0 N A:ASP23 4.1 69.9 1.0 N A:GLU21 4.2 71.5 1.0 OE1 A:GLU67 4.2 62.1 1.0 C A:GLY22 4.3 75.0 1.0 CA A:ASP23 4.3 71.1 1.0 N A:LYS24 4.3 75.2 1.0 N A:LYS28 4.4 53.5 1.0 CA A:LYS24 4.4 72.6 1.0 CA A:GLU21 4.5 72.6 1.0 N A:LYS26 4.5 62.9 1.0 CG A:GLU31 4.5 58.3 1.0 N A:GLY19 4.5 61.7 1.0 CA A:LEU27 4.5 54.3 1.0 CB A:SER18 4.5 57.0 1.0 N A:LEU27 4.6 50.6 1.0 N A:GLY22 4.6 73.0 1.0 O A:GLY22 4.7 77.3 1.0 CA A:LYS26 4.7 56.5 1.0 CA A:GLY22 4.7 73.0 1.0 O A:TYR17 4.7 55.6 1.0 CB A:ASP23 4.8 69.7 1.0 CG A:LYS28 4.8 60.2 1.0 C A:LYS24 4.8 69.7 1.0 N A:ARG20 4.8 70.9 1.0 CA A:GLY19 4.9 68.4 1.0 C A:LEU27 4.9 50.9 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of Mn(2+),Ca(2+)-S100B


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of Mn(2+),Ca(2+)-S100B within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca102 b:61.2 occ:1.00 OD1 A:ASP61 2.2 59.7 1.0 O A:HOH217 2.3 60.5 1.0 O A:GLU67 2.3 55.0 1.0 OD1 A:ASP65 2.4 60.8 1.0 OE2 A:GLU72 2.6 55.9 1.0 OE1 A:GLU72 2.6 56.9 1.0 OD1 A:ASP63 2.7 69.5 1.0 CD A:GLU72 2.9 55.7 1.0 CG A:ASP61 3.4 58.2 1.0 C A:GLU67 3.4 57.7 1.0 CG A:ASP65 3.4 69.3 1.0 CG A:ASP63 3.6 68.4 1.0 OD2 A:ASP63 3.9 74.0 1.0 OD2 A:ASP65 4.0 66.3 1.0 N A:ASP65 4.0 67.1 1.0 CA A:ASP61 4.1 55.7 1.0 N A:GLY64 4.1 72.5 1.0 CB A:ASP61 4.2 56.3 1.0 N A:GLU67 4.2 57.1 1.0 N A:CYS68 4.3 55.4 1.0 CA A:CYS68 4.3 48.1 1.0 OD2 A:ASP61 4.3 66.7 1.0 N A:ASP69 4.4 45.8 1.0 CA A:GLU67 4.4 57.7 1.0 CG A:GLU72 4.4 53.3 1.0 N A:ASP63 4.5 64.3 1.0 C A:ASP61 4.6 62.1 1.0 CB A:ASP65 4.6 64.8 1.0 N A:SER62 4.7 59.0 1.0 CA A:ASP65 4.7 68.5 1.0 C A:ASP63 4.7 68.9 1.0 N A:GLY66 4.8 62.9 1.0 CB A:ASP63 4.8 68.8 1.0 OD2 A:ASP69 4.8 60.7 1.0 C A:CYS68 4.8 49.5 1.0 CA A:ASP63 4.9 68.7 1.0 CG A:ASP69 4.9 56.1 1.0 CA A:GLY64 4.9 70.0 1.0 C A:ASP65 4.9 64.0 1.0 C A:GLY64 4.9 72.0 1.0

B.Young, S.Sevdalis, D.J.Weber, D.Hunter, X.Zhuang, K.Varney, Z.Melville, D.J.Weber. Structural Insights Into Ions Binding to S100A1 Versus S100B To Be Published.