Calcium in PDB 3iqo: 1.5 Angstrom X-Ray Structure of Bovine Ca(2+)-S100B

The structure of 1.5 Angstrom X-Ray Structure of Bovine Ca(2+)-S100B, PDB code: 3iqo was solved by T.H.Charpentier, D.J.Weber, E.A.Toth, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.63 / 1.50
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	89.637, 35.044, 58.113, 90.00, 92.62, 90.00
R / Rfree (%)	20 / 24.2

The binding sites of Calcium atom in the 1.5 Angstrom X-Ray Structure of Bovine Ca(2+)-S100B (pdb code 3iqo). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the 1.5 Angstrom X-Ray Structure of Bovine Ca(2+)-S100B, PDB code: 3iqo:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the 1.5 Angstrom X-Ray Structure of Bovine 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 1.5 Angstrom X-Ray Structure of Bovine Ca(2+)-S100B within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca92 b:21.8 occ:1.00 O A:ASP23 2.3 30.5 1.0 O A:SER18 2.3 28.9 1.0 O A:GLU21 2.4 30.8 1.0 O A:LYS26 2.4 29.1 1.0 OE1 A:GLU31 2.5 28.3 1.0 O A:HOH156 2.5 24.9 1.0 OE2 A:GLU31 2.6 29.4 1.0 CD A:GLU31 2.9 28.6 1.0 C A:SER18 3.3 28.4 1.0 C A:ASP23 3.5 31.6 1.0 C A:GLU21 3.6 33.1 1.0 C A:LYS26 3.7 28.9 1.0 CA A:SER18 3.9 29.0 1.0 N A:ASP23 4.1 32.9 1.0 N A:GLU21 4.1 32.4 1.0 C A:GLY22 4.3 32.9 1.0 CA A:ASP23 4.3 32.7 1.0 CA A:LYS24 4.4 30.7 0.5 N A:LYS24 4.4 31.2 1.0 CG A:GLU31 4.4 28.6 1.0 CA A:GLU21 4.4 34.1 1.0 N A:LYS26 4.4 28.8 1.0 CA A:LYS24 4.4 30.8 0.5 N A:GLY19 4.5 28.5 1.0 N A:LYS28 4.5 29.9 1.0 CA A:LEU27 4.5 29.6 1.0 N A:LEU27 4.5 28.9 1.0 CB A:SER18 4.6 28.0 1.0 N A:GLY22 4.6 32.9 1.0 NZ A:LYS28 4.6 43.3 1.0 O A:GLY22 4.6 33.0 1.0 OE1 A:GLU67 4.6 36.5 1.0 O A:TYR17 4.6 30.9 1.0 CA A:LYS26 4.6 29.1 1.0 N A:ARG20 4.6 29.9 1.0 C A:LYS24 4.7 30.6 1.0 CA A:GLY22 4.7 33.2 1.0 CB A:ASP23 4.8 33.5 1.0 CA A:GLY19 4.9 28.9 1.0 CG A:LYS28 4.9 31.3 1.0 C A:GLY19 4.9 28.6 1.0 O A:HOH126 4.9 51.0 1.0 C A:LEU27 5.0 29.3 1.0

Calcium binding site 2 out of 4 in the 1.5 Angstrom X-Ray Structure of Bovine 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 1.5 Angstrom X-Ray Structure of Bovine Ca(2+)-S100B within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca93 b:24.8 occ:1.00 OD1 A:ASP61 2.3 27.6 1.0 OD1 A:ASP63 2.3 31.5 1.0 O A:GLU67 2.3 29.6 1.0 OE1 A:GLU72 2.4 32.2 1.0 O A:HOH153 2.4 31.7 1.0 OD1 A:ASP65 2.5 30.2 1.0 OE2 A:GLU72 2.6 29.8 1.0 CD A:GLU72 2.8 31.0 1.0 CG A:ASP63 3.2 35.5 1.0 CG A:ASP65 3.4 32.7 1.0 CG A:ASP61 3.4 28.3 1.0 C A:GLU67 3.5 29.4 1.0 OD2 A:ASP63 3.5 39.5 1.0 OD2 A:ASP65 3.7 35.6 1.0 N A:GLU67 4.2 29.8 1.0 OD2 A:ASP61 4.2 30.7 1.0 N A:ASP69 4.3 28.7 1.0 CA A:ASP61 4.3 29.5 1.0 CB A:ASP61 4.3 29.6 1.0 N A:ASP65 4.3 31.2 1.0 N A:CYS68 4.4 29.2 1.0 CG A:GLU72 4.4 29.9 1.0 CA A:GLU67 4.4 29.8 1.0 N A:ASP63 4.4 33.0 1.0 CA A:CYS68 4.4 28.6 1.0 CB A:ASP63 4.5 33.5 1.0 N A:GLY64 4.6 32.0 1.0 CB A:ASP65 4.6 31.7 1.0 OD2 A:ASP69 4.7 31.1 1.0 C A:ASP61 4.7 30.8 1.0 CA A:ASP63 4.7 33.1 1.0 CG A:ASP69 4.8 31.6 1.0 C A:ASP63 4.8 32.9 1.0 C A:CYS68 4.8 28.9 1.0 N A:GLY66 4.8 30.4 1.0 CA A:ASP65 4.8 31.6 1.0 N A:SER62 4.9 31.2 1.0 O A:HOH146 4.9 50.6 1.0 CB A:GLU67 4.9 30.1 1.0

Calcium binding site 3 out of 4 in the 1.5 Angstrom X-Ray Structure of Bovine Ca(2+)-S100B


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of 1.5 Angstrom X-Ray Structure of Bovine Ca(2+)-S100B within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca92 b:21.2 occ:1.00 O B:ASP23 2.3 29.7 1.0 O B:HOH122 2.3 27.8 1.0 O B:SER18 2.4 29.0 1.0 O B:LYS26 2.4 30.1 1.0 O B:GLU21 2.4 29.4 1.0 OE1 B:GLU31 2.4 29.5 1.0 OE2 B:GLU31 2.6 28.8 1.0 CD B:GLU31 2.9 28.4 1.0 C B:SER18 3.4 29.1 1.0 C B:ASP23 3.5 31.1 1.0 C B:GLU21 3.6 31.7 1.0 C B:LYS26 3.6 30.4 1.0 CA B:SER18 3.9 30.1 1.0 N B:GLU21 4.1 31.6 1.0 N B:ASP23 4.2 31.8 1.0 C B:GLY22 4.3 31.5 1.0 N B:LYS24 4.4 30.8 1.0 CA B:ASP23 4.4 32.2 1.0 CG B:GLU31 4.4 29.7 1.0 CA B:LYS24 4.4 31.5 1.0 CA B:GLU21 4.4 33.1 1.0 N B:LYS26 4.4 30.2 1.0 N B:LYS28 4.5 30.1 1.0 N B:LEU27 4.5 30.2 1.0 CA B:LEU27 4.5 30.4 1.0 CB B:SER18 4.6 29.6 1.0 CA B:LYS26 4.6 30.1 1.0 N B:GLY22 4.6 31.7 1.0 N B:GLY19 4.6 29.1 1.0 OE1 B:GLU67 4.6 36.2 1.0 O B:TYR17 4.6 31.0 1.0 CA B:GLY22 4.7 31.8 1.0 C B:LYS24 4.7 31.6 1.0 O B:GLY22 4.8 32.3 1.0 N B:ARG20 4.8 30.3 1.0 CB B:ASP23 4.8 32.9 1.0 C B:LEU27 4.9 30.5 1.0 CA B:GLY19 5.0 29.8 1.0

Calcium binding site 4 out of 4 in the 1.5 Angstrom X-Ray Structure of Bovine Ca(2+)-S100B


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of 1.5 Angstrom X-Ray Structure of Bovine Ca(2+)-S100B within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca93 b:23.6 occ:1.00 OD1 B:ASP61 2.3 29.3 1.0 O B:GLU67 2.3 29.7 1.0 OD1 B:ASP63 2.3 33.2 1.0 O B:HOH102 2.3 28.2 1.0 OD1 B:ASP65 2.4 31.4 1.0 OE1 B:GLU72 2.4 30.2 1.0 OE2 B:GLU72 2.6 32.1 1.0 CD B:GLU72 2.9 30.9 1.0 CG B:ASP63 3.2 33.9 1.0 CG B:ASP65 3.4 33.8 1.0 CG B:ASP61 3.5 28.0 1.0 C B:GLU67 3.5 30.5 1.0 OD2 B:ASP63 3.5 36.0 1.0 OD2 B:ASP65 3.8 35.6 1.0 N B:GLU67 4.2 30.8 1.0 OD2 B:ASP61 4.2 32.1 1.0 N B:ASP65 4.3 32.2 1.0 N B:ASP69 4.3 28.7 1.0 N B:CYS68 4.4 30.4 1.0 CA B:ASP61 4.4 29.4 1.0 CB B:ASP61 4.4 29.2 1.0 CA B:GLU67 4.4 30.4 1.0 N B:ASP63 4.4 32.2 1.0 CG B:GLU72 4.4 29.2 1.0 CA B:CYS68 4.4 30.2 1.0 OD2 B:ASP69 4.5 34.2 1.0 CB B:ASP63 4.5 32.6 1.0 CB B:ASP65 4.6 32.0 1.0 N B:GLY64 4.6 31.6 1.0 O B:HOH118 4.7 45.2 1.0 CG B:ASP69 4.7 32.4 1.0 C B:ASP61 4.7 30.1 1.0 CA B:ASP63 4.8 32.2 1.0 CA B:ASP65 4.8 32.1 1.0 N B:SER62 4.8 30.4 1.0 N B:GLY66 4.8 31.9 1.0 C B:CYS68 4.8 29.6 1.0 C B:ASP63 4.8 32.1 1.0 CB B:GLU67 5.0 31.1 1.0 C B:ASP65 5.0 31.8 1.0

T.H.Charpentier, L.E.Thompson, M.A.Liriano, K.M.Varney, P.T.Wilder, E.Pozharski, E.A.Toth, D.J.Weber. The Effects of Capz Peptide (Trtk-12) Binding to S100B-Ca(2+) As Examined By uc(Nmr) and X-Ray Crystallography J.Mol.Biol. V. 396 1227 2010.
ISSN: ISSN 0022-2836
PubMed: 20053360
DOI: 10.1016/J.JMB.2009.12.057