Calcium in PDB 3cr5: X-Ray Structure of Bovine Pnt-Zn(2+),Ca(2+)-S100B

The structure of X-Ray Structure of Bovine Pnt-Zn(2+),Ca(2+)-S100B, PDB code: 3cr5 was solved by T.H.Charpentier, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.46 / 1.85
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	62.883, 62.883, 50.084, 90.00, 90.00, 90.00
R / Rfree (%)	19.2 / 24.3

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

Zinc

(Zn)

1 atom

The binding sites of Calcium atom in the X-Ray Structure of Bovine Pnt-Zn(2+),Ca(2+)-S100B (pdb code 3cr5). 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 Pnt-Zn(2+),Ca(2+)-S100B, PDB code: 3cr5:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the X-Ray Structure of Bovine Pnt-Zn(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 X-Ray Structure of Bovine Pnt-Zn(2+),Ca(2+)-S100B within 5.0Å range: probe atom residue distance (Å) B Occ X:Ca92 b:35.8 occ:1.00 OE1 X:GLU31 2.3 34.2 1.0 O X:SER18 2.4 35.6 1.0 O X:LYS26 2.4 37.4 1.0 O X:ASP23 2.4 37.0 1.0 O X:HOH98 2.4 34.0 1.0 O X:GLU21 2.5 34.4 1.0 OE2 X:GLU31 2.5 35.5 1.0 CD X:GLU31 2.7 33.9 1.0 C X:SER18 3.4 36.9 1.0 C X:ASP23 3.5 38.0 1.0 C X:LYS26 3.6 36.5 1.0 C X:GLU21 3.7 34.8 1.0 CA X:SER18 3.9 37.4 1.0 N X:ASP23 4.1 36.9 1.0 N X:GLU21 4.2 34.8 1.0 CG X:GLU31 4.3 32.5 1.0 CA X:LYS24 4.3 39.6 1.0 N X:LYS26 4.3 37.1 1.0 C X:GLY22 4.4 35.9 1.0 N X:LYS24 4.4 38.5 1.0 CA X:ASP23 4.4 37.2 1.0 N X:LYS28 4.4 35.2 1.0 CA X:GLU21 4.4 34.8 1.0 N X:LEU27 4.5 36.9 1.0 CA X:LEU27 4.5 35.6 1.0 N X:GLY19 4.5 36.4 1.0 CB X:SER18 4.5 37.7 1.0 CA X:LYS26 4.6 37.7 1.0 C X:LYS24 4.6 39.9 1.0 OE1 X:GLU67 4.7 38.2 1.0 N X:GLY22 4.7 34.7 1.0 O X:TYR17 4.7 35.6 1.0 O X:GLY22 4.7 35.7 1.0 CB X:GLU21 4.7 34.6 1.0 O X:HOH126 4.8 35.6 1.0 CA X:GLY22 4.8 35.3 1.0 CB X:ASP23 4.8 38.1 1.0 N X:ARG20 4.9 36.9 1.0 N X:HIS25 4.9 40.2 1.0 C X:LEU27 4.9 36.4 1.0 CG X:LYS28 5.0 37.2 1.0 CA X:GLY19 5.0 36.7 1.0 O X:LYS24 5.0 39.3 1.0

Calcium binding site 2 out of 2 in the X-Ray Structure of Bovine Pnt-Zn(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 X-Ray Structure of Bovine Pnt-Zn(2+),Ca(2+)-S100B within 5.0Å range: probe atom residue distance (Å) B Occ X:Ca93 b:35.6 occ:1.00 OD1 X:ASP65 2.3 41.2 1.0 O X:HOH101 2.3 35.1 1.0 OD1 X:ASP63 2.3 37.2 1.0 O X:GLU67 2.3 38.0 1.0 OD1 X:ASP61 2.3 38.0 1.0 OE1 X:GLU72 2.5 36.6 1.0 OE2 X:GLU72 2.6 36.1 1.0 CD X:GLU72 2.9 37.0 1.0 CG X:ASP65 3.2 39.5 1.0 CG X:ASP63 3.4 40.7 1.0 CG X:ASP61 3.4 40.5 1.0 C X:GLU67 3.4 36.4 1.0 OD2 X:ASP65 3.7 38.7 1.0 OD2 X:ASP63 3.8 44.2 1.0 N X:GLU67 4.2 37.5 1.0 CB X:ASP61 4.2 40.0 1.0 OD2 X:ASP61 4.2 39.5 1.0 N X:ASP63 4.2 39.8 1.0 CA X:ASP61 4.2 40.4 1.0 N X:ASP65 4.3 40.1 1.0 N X:CYS68 4.3 36.8 1.0 CA X:GLU67 4.4 36.6 1.0 CG X:GLU72 4.4 33.8 1.0 N X:ASP69 4.4 36.4 1.0 CB X:ASP65 4.4 40.1 1.0 CA X:CYS68 4.4 36.1 1.0 N X:SER62 4.5 39.9 1.0 C X:ASP61 4.5 40.5 1.0 CB X:ASP63 4.6 41.0 1.0 N X:GLY64 4.7 41.3 1.0 CA X:ASP63 4.7 40.5 1.0 CA X:ASP65 4.8 40.0 1.0 C X:ASP63 4.8 41.6 1.0 O X:HOH149 4.8 64.8 1.0 N X:GLY66 4.9 39.2 1.0 CB X:GLU67 4.9 35.4 1.0 C X:CYS68 4.9 36.4 1.0 CG X:ASP69 4.9 39.5 1.0 O X:HOH112 5.0 42.5 1.0

T.H.Charpentier, P.T.Wilder, M.A.Liriano, K.M.Varney, E.Pozharski, A.D.Mackerell, A.Coop, E.A.Toth, D.J.Weber. Divalent Metal Ion Complexes of S100B in the Absence and Presence of Pentamidine. J.Mol.Biol. V. 382 56 2008.
ISSN: ISSN 0022-2836
PubMed: 18602402
DOI: 10.1016/J.JMB.2008.06.047