Calcium in PDB 3iqq: X-Ray Structure of Bovine TRTK12-Ca(2+)-S100B

The structure of X-Ray Structure of Bovine TRTK12-Ca(2+)-S100B, PDB code: 3iqq 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)	35.69 / 2.01
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	32.951, 89.772, 58.860, 90.00, 90.00, 90.00
R / Rfree (%)	22.1 / 26.6

The binding sites of Calcium atom in the X-Ray Structure of Bovine TRTK12-Ca(2+)-S100B (pdb code 3iqq). 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 TRTK12-Ca(2+)-S100B, PDB code: 3iqq:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the X-Ray Structure of Bovine TRTK12-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 TRTK12-Ca(2+)-S100B within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca92 b:32.5 occ:1.00 OD1 A:ASP61 2.2 35.3 1.0 O A:GLU67 2.3 33.8 1.0 OD1 A:ASP63 2.4 30.7 1.0 OD1 A:ASP65 2.4 32.9 1.0 O A:HOH98 2.4 37.2 1.0 OE1 A:GLU72 2.5 32.3 1.0 OE2 A:GLU72 2.7 30.9 1.0 CD A:GLU72 2.9 33.0 1.0 CG A:ASP65 3.3 35.9 1.0 CG A:ASP63 3.4 33.3 1.0 CG A:ASP61 3.4 35.1 1.0 C A:GLU67 3.5 34.5 1.0 OD2 A:ASP65 3.7 39.8 1.0 OD2 A:ASP63 3.8 34.5 1.0 N A:ASP65 4.1 33.7 1.0 CA A:ASP61 4.1 33.6 1.0 N A:GLU67 4.2 34.1 1.0 CB A:ASP61 4.2 33.4 1.0 OD2 A:ASP61 4.2 34.5 1.0 N A:ASP63 4.3 33.0 1.0 N A:GLY64 4.4 33.1 1.0 CB A:ASP65 4.4 34.8 1.0 N A:CYS68 4.4 33.8 1.0 CA A:GLU67 4.4 34.6 1.0 C A:ASP61 4.4 33.5 1.0 N A:ASP69 4.4 34.4 1.0 CG A:GLU72 4.4 31.4 1.0 CA A:CYS68 4.5 34.6 1.0 N A:SER62 4.6 33.3 1.0 OD2 A:ASP69 4.6 33.7 1.0 CA A:ASP65 4.6 34.4 1.0 CB A:ASP63 4.6 33.5 1.0 N A:GLY66 4.8 34.2 1.0 CA A:ASP63 4.8 33.4 1.0 C A:ASP63 4.8 33.1 1.0 CG A:ASP69 4.8 34.5 1.0 C A:ASP65 4.9 34.6 1.0 C A:CYS68 5.0 34.2 1.0 O A:ASP61 5.0 32.8 1.0

Calcium binding site 2 out of 2 in the X-Ray Structure of Bovine TRTK12-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 TRTK12-Ca(2+)-S100B within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca93 b:31.5 occ:1.00 O A:HOH104 2.3 32.6 1.0 O A:SER18 2.3 32.2 1.0 O A:GLU21 2.3 33.8 1.0 OE1 A:GLU31 2.4 34.4 1.0 O A:ASP23 2.4 32.8 1.0 O A:LYS26 2.4 34.6 1.0 OE2 A:GLU31 2.7 30.6 1.0 CD A:GLU31 2.9 32.5 1.0 C A:SER18 3.4 32.5 1.0 C A:ASP23 3.5 32.7 1.0 C A:GLU21 3.6 34.0 1.0 C A:LYS26 3.7 34.3 1.0 CA A:SER18 4.0 33.3 1.0 N A:GLU21 4.1 33.4 1.0 N A:ASP23 4.1 32.6 1.0 C A:GLY22 4.2 33.0 1.0 N A:LYS28 4.3 32.9 1.0 OE1 A:GLU67 4.4 37.0 1.0 CA A:ASP23 4.4 32.5 1.0 CG A:GLU31 4.4 31.4 1.0 CA A:GLU21 4.4 34.9 1.0 CA A:LEU27 4.4 33.3 1.0 N A:LYS24 4.4 33.1 1.0 N A:LEU27 4.5 34.0 1.0 CA A:LYS24 4.5 33.9 1.0 N A:GLY22 4.5 33.5 1.0 N A:GLY19 4.5 31.9 1.0 O A:GLY22 4.6 32.8 1.0 N A:LYS26 4.6 34.7 1.0 CA A:GLY22 4.6 33.2 1.0 CG A:LYS28 4.6 34.5 1.0 CB A:SER18 4.6 32.9 1.0 O A:TYR17 4.7 33.5 1.0 CA A:LYS26 4.7 34.1 1.0 N A:ARG20 4.7 32.8 1.0 C A:LEU27 4.7 33.5 1.0 CB A:ASP23 4.8 32.0 1.0 C A:LYS24 4.9 34.0 1.0 CA A:GLY19 4.9 32.3 1.0 C A:GLY19 5.0 32.5 1.0 CB A:GLU21 5.0 35.2 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