Calcium in PDB 4pe7: Crystal Structure of Calcium-Loaded S100B Bound to SC1982

The structure of Crystal Structure of Calcium-Loaded S100B Bound to SC1982, PDB code: 4pe7 was solved by M.C.Cavalier, A.D.Pierce, P.T.Wilder, D.Neau, E.A.Toth, D.J.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.33 / 1.65
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	34.638, 90.018, 60.796, 90.00, 90.00, 90.00
R / Rfree (%)	17.3 / 21.4

The binding sites of Calcium atom in the Crystal Structure of Calcium-Loaded S100B Bound to SC1982 (pdb code 4pe7). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the Crystal Structure of Calcium-Loaded S100B Bound to SC1982, PDB code: 4pe7:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in the Crystal Structure of Calcium-Loaded S100B Bound to SC1982


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of Calcium-Loaded S100B Bound to SC1982 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca102 b:12.4 occ:1.00 O A:HOH299 2.3 18.8 1.0 O A:SER18 2.3 12.5 1.0 O A:ASP23 2.4 15.1 1.0 O A:GLU21 2.4 15.3 1.0 O A:LYS26 2.4 12.3 1.0 OE1 A:GLU31 2.4 14.0 1.0 OE2 A:GLU31 2.6 16.0 1.0 CD A:GLU31 2.9 12.7 1.0 C A:SER18 3.4 12.2 1.0 C A:ASP23 3.5 15.8 1.0 C A:GLU21 3.6 19.6 1.0 C A:LYS26 3.6 12.5 1.0 CA A:SER18 3.9 13.9 1.0 N A:GLU21 4.1 15.3 1.0 N A:ASP23 4.2 15.5 1.0 CG A:GLU31 4.4 10.9 1.0 CA A:GLU21 4.4 17.8 1.0 C A:GLY22 4.4 16.5 1.0 N A:LYS24 4.4 16.1 1.0 CA A:ASP23 4.4 14.8 1.0 CA A:LYS24 4.4 15.1 1.0 N A:LYS28 4.4 12.4 1.0 OE1 A:GLU67 4.5 21.0 1.0 N A:LYS26 4.5 12.8 1.0 CA A:LEU27 4.5 10.2 1.0 N A:LEU27 4.5 11.0 1.0 N A:GLY19 4.5 13.8 1.0 CB A:SER18 4.6 13.0 1.0 N A:GLY22 4.6 16.9 1.0 CA A:LYS26 4.6 13.4 1.0 O A:TYR17 4.6 12.2 1.0 C A:LYS24 4.8 14.1 1.0 N A:ARG20 4.8 14.1 1.0 CA A:GLY22 4.8 19.8 1.0 O A:GLY22 4.8 19.4 1.0 CB A:ASP23 4.8 16.6 1.0 O A:HOH303 4.8 21.8 1.0 C A:LEU27 4.9 12.0 1.0 CA A:GLY19 5.0 15.7 1.0 CB A:GLU21 5.0 21.8 1.0

Calcium binding site 2 out of 3 in the Crystal Structure of Calcium-Loaded S100B Bound to SC1982


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of Calcium-Loaded S100B Bound to SC1982 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca103 b:13.9 occ:1.00 OD1 A:ASP61 2.3 19.6 1.0 O A:GLU67 2.3 14.2 1.0 OD1 A:ASP65 2.4 16.7 1.0 OD1 A:ASP63 2.4 19.9 1.0 O A:HOH296 2.4 14.0 1.0 OE1 A:GLU72 2.4 14.7 1.0 OE2 A:GLU72 2.5 17.3 1.0 CD A:GLU72 2.8 16.2 1.0 CG A:ASP63 3.2 24.4 1.0 CG A:ASP65 3.3 20.4 1.0 CG A:ASP61 3.4 16.5 1.0 C A:GLU67 3.5 11.9 1.0 OD2 A:ASP63 3.5 23.2 1.0 OD2 A:ASP65 3.7 20.2 1.0 N A:ASP65 4.1 18.3 1.0 N A:GLU67 4.1 14.1 1.0 CA A:ASP61 4.2 15.6 1.0 CB A:ASP61 4.2 13.9 1.0 OD2 A:ASP61 4.3 15.1 1.0 CG A:GLU72 4.3 14.2 1.0 N A:ASP69 4.4 13.3 1.0 N A:CYS68 4.4 12.5 1.0 N A:ASP63 4.4 19.8 1.0 CA A:CYS68 4.4 12.5 1.0 CA A:GLU67 4.4 11.8 1.0 N A:GLY64 4.4 21.2 1.0 CB A:ASP65 4.4 18.8 1.0 CB A:ASP63 4.5 25.1 1.0 C A:ASP61 4.5 18.9 1.0 CA A:ASP65 4.6 19.8 1.0 OD2 A:ASP69 4.7 19.0 1.0 CA A:ASP63 4.7 21.6 1.0 CG A:ASP69 4.7 19.3 1.0 O A:HOH246 4.7 30.5 1.0 C A:ASP63 4.7 25.2 1.0 N A:GLY66 4.7 19.1 1.0 N A:SER62 4.8 16.9 1.0 C A:CYS68 4.8 11.3 1.0 C A:ASP65 4.9 17.6 1.0

Calcium binding site 3 out of 3 in the Crystal Structure of Calcium-Loaded S100B Bound to SC1982


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Crystal Structure of Calcium-Loaded S100B Bound to SC1982 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca104 b:26.4 occ:1.00 OD2 A:ASP69 2.3 19.0 1.0 O A:HOH216 2.4 33.1 1.0 OD2 A:ASP63 2.4 23.2 1.0 O A:HOH283 2.6 37.1 1.0 O A:HOH246 2.6 30.5 1.0 O A:HOH278 2.7 33.7 1.0 CG A:ASP69 3.5 19.3 1.0 CG A:ASP63 3.5 24.4 1.0 O A:HOH241 3.7 28.7 1.0 OD1 A:ASP69 3.9 14.7 1.0 CB A:ASP63 4.0 25.1 1.0 O A:HOH296 4.2 14.0 1.0 OD1 A:ASP63 4.5 19.9 1.0 O A:HOH255 4.5 26.4 1.0 OE2 A:GLU72 4.6 17.3 1.0 O A:HOH300 4.7 18.4 1.0 CB A:ASP69 4.7 14.8 1.0 CD A:GLU72 4.9 16.2 1.0

M.C.Cavalier, A.D.Pierce, P.T.Wilder, M.J.Alasady, K.G.Hartman, D.B.Neau, T.L.Foley, A.Jadhav, D.J.Maloney, A.Simeonov, E.A.Toth, D.J.Weber. Covalent Small Molecule Inhibitors of Ca(2+)-Bound S100B. Biochemistry V. 53 6628 2014.
ISSN: ISSN 0006-2960
PubMed: 25268459
DOI: 10.1021/BI5005552