Calcium in PDB 3gk2: X-Ray Structure of Bovine SBI279,Ca(2+)-S100B

The structure of X-Ray Structure of Bovine SBI279,Ca(2+)-S100B, PDB code: 3gk2 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)	45.60 / 1.98
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	34.224, 91.158, 58.649, 90.00, 90.00, 90.00
R / Rfree (%)	22.7 / 28.1

The structure of X-Ray Structure of Bovine SBI279,Ca(2+)-S100B also contains other interesting chemical elements:

Arsenic

(As)

1 atom

The binding sites of Calcium atom in the X-Ray Structure of Bovine SBI279,Ca(2+)-S100B (pdb code 3gk2). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the X-Ray Structure of Bovine SBI279,Ca(2+)-S100B, PDB code: 3gk2:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the X-Ray Structure of Bovine SBI279,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 X-Ray Structure of Bovine SBI279,Ca(2+)-S100B within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca92 b:47.5 occ:1.00 O A:HOH121 2.3 43.7 1.0 O A:ASP23 2.3 50.5 1.0 O A:GLU21 2.4 50.7 1.0 O A:SER18 2.4 50.1 1.0 O A:LYS26 2.5 50.2 1.0 OE1 A:GLU31 2.6 49.8 1.0 OE2 A:GLU31 3.0 50.0 1.0 CD A:GLU31 3.1 49.9 1.0 C A:SER18 3.5 50.2 1.0 C A:ASP23 3.5 50.5 1.0 C A:GLU21 3.6 50.7 1.0 C A:LYS26 3.7 50.3 1.0 CA A:SER18 4.0 50.1 1.0 N A:ASP23 4.1 50.5 1.0 N A:GLU21 4.2 50.6 1.0 OE1 A:GLU67 4.3 50.7 1.0 CA A:ASP23 4.3 50.4 1.0 C A:GLY22 4.3 50.5 1.0 N A:LYS28 4.3 50.0 1.0 N A:LYS24 4.5 50.5 1.0 CA A:GLU21 4.5 50.7 1.0 CA A:LEU27 4.5 50.0 1.0 N A:LEU27 4.5 50.1 1.0 N A:LYS26 4.6 50.4 1.0 N A:GLY22 4.6 50.6 1.0 CA A:LYS24 4.6 50.5 1.0 CG A:LYS28 4.6 50.4 1.0 N A:GLY19 4.6 50.2 1.0 CG A:GLU31 4.6 50.0 1.0 CA A:LYS26 4.6 50.3 1.0 CB A:SER18 4.7 50.0 1.0 CA A:GLY22 4.7 50.6 1.0 CB A:ASP23 4.8 50.4 1.0 O A:GLY22 4.8 50.5 1.0 O A:TYR17 4.8 50.1 1.0 C A:LEU27 4.8 50.1 1.0 NZ A:LYS28 4.8 52.5 1.0 N A:ARG20 4.9 50.5 1.0 C A:LYS24 5.0 50.5 1.0

Calcium binding site 2 out of 2 in the X-Ray Structure of Bovine SBI279,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 X-Ray Structure of Bovine SBI279,Ca(2+)-S100B within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca93 b:47.8 occ:1.00 OD1 A:ASP65 2.2 50.0 1.0 O A:GLU67 2.3 50.3 1.0 OD1 A:ASP61 2.4 50.8 1.0 OD1 A:ASP63 2.5 49.9 1.0 OE1 A:GLU72 2.6 49.2 1.0 OE2 A:GLU72 2.8 49.2 1.0 CD A:GLU72 3.0 49.7 1.0 CG A:ASP65 3.3 50.1 1.0 C A:GLU67 3.5 50.3 1.0 CG A:ASP63 3.5 50.0 1.0 CG A:ASP61 3.5 50.5 1.0 OD2 A:ASP65 3.8 50.4 1.0 OD2 A:ASP63 3.8 49.8 1.0 N A:ASP65 4.1 50.1 1.0 N A:GLU67 4.2 50.3 1.0 CA A:ASP61 4.2 50.2 1.0 CB A:ASP61 4.3 50.3 1.0 OD2 A:ASP61 4.3 50.4 1.0 N A:CYS68 4.4 50.4 1.0 CA A:GLU67 4.4 50.4 1.0 CB A:ASP65 4.4 50.1 1.0 CA A:CYS68 4.4 50.3 1.0 N A:GLY64 4.4 50.2 1.0 N A:ASP69 4.5 50.2 1.0 N A:ASP63 4.5 50.1 1.0 CG A:GLU72 4.5 49.8 1.0 OD2 A:ASP69 4.6 51.0 1.0 N A:SER62 4.6 50.2 1.0 CA A:ASP65 4.6 50.1 1.0 C A:ASP61 4.6 50.3 1.0 N A:GLY66 4.7 50.1 1.0 CG A:ASP69 4.8 50.6 1.0 CB A:ASP63 4.8 50.1 1.0 C A:ASP65 4.9 50.1 1.0 C A:CYS68 4.9 50.3 1.0 CA A:ASP63 5.0 50.1 1.0

T.H.Charpentier, P.T.Wilder, M.A.Liriano, K.M.Varney, S.Zhong, A.Coop, E.Pozharski, A.D.Mackerell, E.A.Toth, D.J.Weber. Small Molecules Bound to Unique Sites in the Target Protein Binding Cleft of Calcium-Bound S100B As Characterized By Nuclear Magnetic Resonance and X-Ray Crystallography. Biochemistry V. 48 6202 2009.
ISSN: ISSN 0006-2960
PubMed: 19469484
DOI: 10.1021/BI9005754