Calcium in PDB 3lk1: X-Ray Structure of Bovine SC0322,Ca(2+)-S100B

The structure of X-Ray Structure of Bovine SC0322,Ca(2+)-S100B, PDB code: 3lk1 was solved by T.H.Charpentier, D.J.Weber, P.W.Wilder, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.50 / 1.79
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	35.194, 88.792, 58.996, 90.00, 90.00, 90.00
R / Rfree (%)	19.6 / 24.2

The structure of X-Ray Structure of Bovine SC0322,Ca(2+)-S100B also contains other interesting chemical elements:

Mercury

(Hg)

1 atom

The binding sites of Calcium atom in the X-Ray Structure of Bovine SC0322,Ca(2+)-S100B (pdb code 3lk1). 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 SC0322,Ca(2+)-S100B, PDB code: 3lk1:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the X-Ray Structure of Bovine SC0322,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 SC0322,Ca(2+)-S100B within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca90 b:45.4 occ:1.00 O A:HOH105 2.2 44.9 1.0 OD1 A:ASP61 2.2 50.6 1.0 OD1 A:ASP65 2.3 51.9 1.0 O A:GLU67 2.3 44.9 1.0 OE1 A:GLU72 2.5 43.2 1.0 OD1 A:ASP63 2.5 53.2 1.0 OE2 A:GLU72 2.6 48.9 1.0 CD A:GLU72 2.9 45.1 1.0 CG A:ASP65 3.2 54.8 1.0 CG A:ASP61 3.4 47.6 1.0 CG A:ASP63 3.4 59.7 1.0 C A:GLU67 3.5 44.1 1.0 OD2 A:ASP65 3.5 55.7 1.0 OD2 A:ASP63 3.7 63.5 1.0 N A:GLU67 4.1 47.4 1.0 CB A:ASP61 4.1 44.7 1.0 CA A:ASP61 4.2 45.6 1.0 N A:ASP65 4.2 57.6 1.0 OD2 A:ASP61 4.2 51.0 1.0 CA A:GLU67 4.3 45.8 1.0 N A:ASP69 4.4 42.8 1.0 CG A:GLU72 4.4 42.7 1.0 N A:CYS68 4.4 42.5 1.0 CB A:ASP65 4.4 58.5 1.0 N A:ASP63 4.4 56.8 1.0 OD2 A:ASP69 4.5 52.9 1.0 CA A:CYS68 4.5 40.8 1.0 C A:ASP61 4.5 48.9 1.0 N A:GLY64 4.6 59.9 1.0 CG A:ASP69 4.7 50.1 1.0 CB A:ASP63 4.7 61.8 1.0 CA A:ASP65 4.7 58.3 1.0 N A:SER62 4.8 50.5 1.0 N A:GLY66 4.8 53.7 1.0 CA A:ASP63 4.9 60.5 1.0 C A:ASP63 4.9 59.5 1.0 C A:CYS68 4.9 41.8 1.0 C A:ASP65 4.9 55.8 1.0 CB A:GLU67 4.9 47.4 1.0 O A:ASP61 5.0 50.4 1.0

Calcium binding site 2 out of 2 in the X-Ray Structure of Bovine SC0322,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 SC0322,Ca(2+)-S100B within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca91 b:41.8 occ:1.00 OE1 A:GLU31 2.3 40.6 1.0 O A:SER18 2.3 43.5 1.0 O A:GLU21 2.4 49.1 1.0 O A:ASP23 2.4 47.1 1.0 O A:HOH120 2.5 48.0 1.0 O A:LYS26 2.5 41.0 1.0 OE2 A:GLU31 2.6 44.9 1.0 CD A:GLU31 2.8 39.8 1.0 C A:SER18 3.4 42.2 1.0 C A:ASP23 3.5 50.9 1.0 C A:GLU21 3.6 52.2 1.0 C A:LYS26 3.7 40.9 1.0 CA A:SER18 3.9 39.4 1.0 N A:GLU21 4.0 49.8 1.0 N A:ASP23 4.2 52.9 1.0 C A:GLY22 4.3 54.5 1.0 OE1 A:GLU67 4.3 54.5 1.0 CG A:GLU31 4.4 38.6 1.0 CA A:GLU21 4.4 53.2 1.0 N A:LYS28 4.4 37.8 1.0 CA A:ASP23 4.4 53.0 1.0 N A:LYS24 4.4 53.2 1.0 CA A:LYS24 4.5 52.0 1.0 N A:LYS26 4.5 44.6 1.0 CA A:LEU27 4.5 36.7 1.0 N A:GLY19 4.5 44.0 1.0 N A:LEU27 4.6 37.5 1.0 N A:GLY22 4.6 54.9 1.0 CB A:SER18 4.6 39.1 1.0 O A:GLY22 4.6 55.9 1.0 CA A:LYS26 4.7 42.2 1.0 O A:TYR17 4.7 39.7 1.0 N A:ARG20 4.7 46.5 1.0 CA A:GLY22 4.8 55.6 1.0 C A:LYS24 4.8 50.2 1.0 CB A:ASP23 4.8 51.7 1.0 O A:HOH121 4.9 57.9 1.0 C A:LEU27 4.9 37.3 1.0 CG A:LYS28 4.9 42.4 1.0 CA A:GLY19 5.0 47.5 1.0 CB A:GLU21 5.0 52.9 1.0

P.T.Wilder, T.H.Charpentier, M.A.Liriano, K.Gianni, K.M.Varney, E.Pozharski, A.Coop, E.A.Toth, A.D.Mackerell, D.J.Weber. In Vitro Screening and Structural Characterization of Inhibitors of the S100B-P53 Interaction. Int J High Throughput Screen V.2010 109 2010.
ISSN: ESSN 1179-1381
PubMed: 21132089
DOI: 10.2147/IJHTS.S8210