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

The structure of X-Ray Structure of Bovine SC0322,Ca(2+)-S100B, PDB code: 3lle 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)	57.45 / 1.85
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	46.267, 46.267, 172.413, 90.00, 90.00, 120.00
R / Rfree (%)	19.6 / 23.1

The binding sites of Calcium atom in the X-Ray Structure of Bovine SC0322,Ca(2+)-S100B (pdb code 3lle). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the X-Ray Structure of Bovine SC0322,Ca(2+)-S100B, PDB code: 3lle:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 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:Ca92 b:18.9 occ:1.00 O A:SER18 2.3 26.3 1.0 O A:HOH104 2.3 8.8 1.0 O A:ASP23 2.4 29.1 1.0 O A:LYS26 2.4 25.0 1.0 O A:GLU21 2.4 32.3 1.0 OE2 A:GLU31 2.4 29.6 1.0 OE1 A:GLU31 2.5 25.8 1.0 CD A:GLU31 2.8 27.1 1.0 C A:SER18 3.4 23.7 1.0 C A:ASP23 3.5 31.5 1.0 C A:LYS26 3.6 23.1 1.0 C A:GLU21 3.6 34.2 1.0 CA A:SER18 3.9 22.8 1.0 N A:GLU21 4.2 31.9 1.0 N A:ASP23 4.3 36.7 1.0 CG A:GLU31 4.3 23.8 1.0 OE1 A:GLU67 4.4 32.9 1.0 N A:LYS28 4.4 26.0 1.0 C A:GLY22 4.4 38.0 1.0 N A:LYS24 4.4 32.4 1.0 CA A:ASP23 4.4 36.3 1.0 CA A:GLU21 4.4 36.3 1.0 CA A:LYS24 4.4 30.7 1.0 N A:LYS26 4.5 25.2 1.0 CA A:LEU27 4.5 23.9 1.0 N A:LEU27 4.5 23.2 1.0 CB A:SER18 4.5 22.4 1.0 N A:GLY19 4.5 24.6 1.0 CA A:LYS26 4.6 25.4 1.0 O A:TYR17 4.6 25.1 1.0 N A:GLY22 4.6 38.0 1.0 C A:LYS24 4.7 29.9 1.0 CG A:LYS28 4.7 32.8 1.0 N A:ARG20 4.7 28.6 1.0 O A:HOH141 4.7 14.1 1.0 O A:GLY22 4.8 39.5 1.0 CB A:ASP23 4.8 36.0 1.0 CA A:GLY22 4.8 40.1 1.0 C A:LEU27 4.9 25.6 1.0 CB A:GLU21 5.0 39.0 1.0

Calcium binding site 2 out of 4 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:Ca93 b:26.5 occ:1.00 OD1 A:ASP63 2.2 38.9 1.0 O A:GLU67 2.3 28.2 1.0 OD1 A:ASP61 2.3 30.6 1.0 OD1 A:ASP65 2.4 38.4 1.0 O A:HOH147 2.4 9.1 1.0 OE1 A:GLU72 2.5 26.7 1.0 OE2 A:GLU72 2.7 30.0 1.0 CD A:GLU72 3.0 25.9 1.0 CG A:ASP63 3.3 43.7 1.0 CG A:ASP65 3.3 42.0 1.0 CG A:ASP61 3.5 33.4 1.0 C A:GLU67 3.5 27.4 1.0 OD2 A:ASP63 3.7 43.5 1.0 OD2 A:ASP65 3.7 38.5 1.0 N A:GLU67 4.1 31.6 1.0 CA A:ASP61 4.2 33.2 1.0 N A:ASP65 4.2 45.3 1.0 OD2 A:ASP61 4.3 33.1 1.0 CB A:ASP61 4.3 32.8 1.0 N A:ASP63 4.3 41.2 1.0 CA A:GLU67 4.4 28.9 1.0 N A:ASP69 4.4 24.4 1.0 N A:CYS68 4.4 26.5 1.0 CA A:CYS68 4.4 24.7 1.0 CB A:ASP65 4.5 43.6 1.0 CG A:GLU72 4.5 25.3 1.0 N A:GLY64 4.5 47.4 1.0 CB A:ASP63 4.5 44.9 1.0 C A:ASP61 4.6 35.5 1.0 CA A:ASP65 4.7 45.6 1.0 CA A:ASP63 4.7 44.3 1.0 N A:GLY66 4.8 40.5 1.0 N A:SER62 4.8 36.0 1.0 C A:CYS68 4.9 24.6 1.0 C A:ASP63 4.9 44.5 1.0 CG A:ASP69 4.9 31.6 1.0 C A:ASP65 4.9 42.7 1.0 CB A:GLU67 5.0 31.1 1.0

Calcium binding site 3 out of 4 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 3 of X-Ray Structure of Bovine SC0322,Ca(2+)-S100B within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca92 b:29.6 occ:1.00 O B:HOH129 2.0 13.6 1.0 O B:SER18 2.3 35.0 1.0 O B:LYS26 2.4 39.2 1.0 O B:GLU21 2.4 47.5 1.0 O B:ASP23 2.4 44.8 1.0 OE1 B:GLU31 2.5 36.3 1.0 OE2 B:GLU31 2.6 39.7 1.0 CD B:GLU31 2.9 42.5 1.0 C B:SER18 3.3 34.7 1.0 C B:GLU21 3.6 51.1 1.0 C B:LYS26 3.6 37.6 1.0 C B:ASP23 3.6 48.7 1.0 CA B:SER18 3.8 32.5 1.0 N B:GLU21 4.1 47.1 1.0 N B:ASP23 4.2 54.1 1.0 N B:LYS28 4.3 37.7 1.0 C B:GLY22 4.3 55.1 1.0 CA B:LEU27 4.4 34.5 1.0 CA B:GLU21 4.4 50.3 1.0 CB B:SER18 4.4 32.9 1.0 CA B:ASP23 4.4 52.0 1.0 N B:LEU27 4.4 36.0 1.0 CG B:GLU31 4.5 40.7 1.0 CA B:LYS24 4.5 46.7 1.0 N B:LYS26 4.5 41.7 1.0 N B:GLY19 4.5 34.3 1.0 N B:LYS24 4.5 48.7 1.0 O B:TYR17 4.6 33.6 1.0 CA B:LYS26 4.6 38.8 1.0 N B:GLY22 4.6 54.6 1.0 OE1 B:GLU67 4.6 53.5 1.0 O B:GLY22 4.6 56.7 1.0 CB B:ASP23 4.7 53.1 1.0 C B:LYS24 4.7 44.4 1.0 C B:LEU27 4.8 36.0 1.0 CA B:GLY22 4.8 56.8 1.0 N B:ARG20 4.8 38.7 1.0 CB B:GLU21 4.9 51.8 1.0

Calcium binding site 4 out of 4 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 4 of X-Ray Structure of Bovine SC0322,Ca(2+)-S100B within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca93 b:29.9 occ:1.00 OD1 B:ASP61 2.1 36.1 1.0 O B:HOH112 2.2 10.5 1.0 O B:GLU67 2.3 39.6 1.0 OD1 B:ASP65 2.4 44.2 1.0 OE1 B:GLU72 2.5 34.8 1.0 OD1 B:ASP63 2.5 48.2 1.0 OE2 B:GLU72 2.6 40.8 1.0 CD B:GLU72 2.9 34.8 1.0 CG B:ASP61 3.2 42.3 1.0 CG B:ASP65 3.3 50.0 1.0 C B:GLU67 3.5 39.9 1.0 CG B:ASP63 3.5 52.9 1.0 OD2 B:ASP65 3.7 49.5 1.0 OD2 B:ASP63 3.9 54.2 1.0 OD2 B:ASP61 4.0 45.1 1.0 CB B:ASP61 4.2 43.3 1.0 N B:ASP65 4.2 54.3 1.0 N B:GLU67 4.2 44.7 1.0 CA B:ASP61 4.3 41.0 1.0 CA B:GLU67 4.4 42.3 1.0 N B:CYS68 4.4 36.0 1.0 CG B:GLU72 4.4 30.7 1.0 CB B:ASP65 4.4 54.8 1.0 N B:ASP69 4.4 33.8 1.0 CA B:CYS68 4.5 33.6 1.0 N B:ASP63 4.5 50.8 1.0 N B:GLY64 4.6 54.4 1.0 C B:ASP61 4.7 44.4 1.0 CA B:ASP65 4.7 56.0 1.0 CB B:ASP63 4.7 54.9 1.0 N B:GLY66 4.8 53.6 1.0 N B:SER62 4.9 43.3 1.0 C B:ASP65 4.9 55.9 1.0 C B:CYS68 4.9 33.1 1.0 CA B:ASP63 4.9 54.2 1.0 CB B:GLU67 5.0 44.1 1.0 CG B:ASP69 5.0 38.3 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