Calcium in PDB 4fqo: Crystal Structure of Calcium-Loaded S100B Bound to SBI4211

The structure of Crystal Structure of Calcium-Loaded S100B Bound to SBI4211, PDB code: 4fqo was solved by L.E.Mcknight, E.P.Raman, P.Bezawada, S.Kudrimoti, P.T.Wilder, K.G.Hartman, E.A.Toth, A.Coop, A.D.Mackerrell, D.J.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.60 / 1.65
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	63.079, 63.079, 48.998, 90.00, 90.00, 90.00
R / Rfree (%)	19.9 / 21.4

The binding sites of Calcium atom in the Crystal Structure of Calcium-Loaded S100B Bound to SBI4211 (pdb code 4fqo). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Crystal Structure of Calcium-Loaded S100B Bound to SBI4211, PDB code: 4fqo:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of Calcium-Loaded S100B Bound to SBI4211


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 SBI4211 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca101 b:26.4 occ:1.00 O A:SER18 2.3 27.3 1.0 O A:ASP23 2.4 28.0 1.0 O A:LYS26 2.4 28.0 1.0 O A:HOH206 2.4 29.7 1.0 O A:GLU21 2.4 29.1 1.0 OE1 A:GLU31 2.4 29.1 1.0 OE2 A:GLU31 2.4 29.1 1.0 CD A:GLU31 2.8 30.4 1.0 H A:GLU21 3.3 29.1 1.0 HA A:SER18 3.3 27.1 1.0 C A:SER18 3.4 28.4 1.0 C A:ASP23 3.5 29.4 1.0 H A:LYS28 3.5 26.1 1.0 HA A:LYS24 3.6 31.2 1.0 H A:LYS26 3.6 28.1 1.0 C A:LYS26 3.6 25.2 1.0 C A:GLU21 3.6 30.1 1.0 HA A:LEU27 3.7 25.4 1.0 HB2 A:GLU21 3.9 29.6 1.0 CA A:SER18 3.9 27.3 1.0 HB2 A:SER18 4.0 27.7 1.0 HG2 A:LYS28 4.1 29.0 1.0 HB3 A:ASP23 4.1 29.1 1.0 N A:ASP23 4.2 30.4 1.0 N A:GLU21 4.2 30.3 1.0 CG A:GLU31 4.3 27.6 1.0 C A:GLY22 4.3 31.0 1.0 H A:ASP23 4.3 30.1 1.0 CA A:ASP23 4.4 30.0 1.0 CA A:LYS24 4.4 31.5 1.0 N A:LYS28 4.4 25.8 1.0 N A:LYS24 4.4 30.5 1.0 N A:LYS26 4.4 27.4 1.0 CA A:GLU21 4.4 31.2 1.0 CA A:LEU27 4.5 24.9 1.0 N A:LEU27 4.5 25.0 1.0 HD2 A:LYS28 4.5 30.6 1.0 N A:GLY19 4.5 28.8 1.0 H A:ARG20 4.5 29.9 1.0 HA2 A:GLY19 4.5 30.8 1.0 HB2 A:LYS26 4.6 26.4 1.0 CB A:SER18 4.6 27.6 1.0 CA A:LYS26 4.6 25.8 1.0 HA3 A:GLY22 4.6 31.1 1.0 OE1 A:GLU67 4.6 29.8 1.0 N A:GLY22 4.6 31.9 1.0 C A:LYS24 4.7 30.1 1.0 CB A:GLU21 4.7 30.9 1.0 O A:GLY22 4.7 32.3 1.0 CA A:GLY22 4.8 31.8 1.0 HG3 A:GLU31 4.8 28.4 1.0 O A:HOH217 4.8 30.5 1.0 O A:TYR17 4.8 30.2 1.0 HG2 A:GLU31 4.8 28.1 1.0 CB A:ASP23 4.8 30.1 1.0 HB3 A:LYS28 4.8 27.9 1.0 HB2 A:GLU31 4.8 25.6 1.0 N A:ARG20 4.9 31.1 1.0 HD23 A:LEU27 4.9 27.4 1.0 C A:LEU27 4.9 25.8 1.0 CA A:GLY19 4.9 30.6 1.0 CG A:LYS28 4.9 29.6 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of Calcium-Loaded S100B Bound to SBI4211


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 SBI4211 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca102 b:26.5 occ:1.00 O A:HOH212 2.3 28.8 1.0 OD1 A:ASP61 2.3 29.4 1.0 OD1 A:ASP63 2.3 31.4 1.0 O A:GLU67 2.4 28.3 1.0 OD1 A:ASP65 2.4 32.0 1.0 OE1 A:GLU72 2.5 25.0 1.0 OE2 A:GLU72 2.6 28.0 1.0 CD A:GLU72 2.9 25.4 1.0 H A:ASP63 3.3 31.2 1.0 CG A:ASP65 3.3 32.3 1.0 H A:ASP65 3.3 32.2 1.0 CG A:ASP63 3.4 33.7 1.0 CG A:ASP61 3.4 30.9 1.0 HA A:ASP61 3.4 29.9 1.0 H A:GLU67 3.5 29.2 1.0 C A:GLU67 3.5 27.2 1.0 H A:ASP69 3.6 25.1 1.0 HA A:CYS68 3.7 25.3 1.0 OD2 A:ASP65 3.7 34.6 1.0 OD2 A:ASP63 3.8 36.9 1.0 CB A:ASP61 4.2 30.9 1.0 H A:GLY64 4.2 33.8 1.0 CA A:ASP61 4.2 30.8 1.0 H A:SER62 4.2 29.7 1.0 N A:GLU67 4.2 29.0 1.0 N A:ASP63 4.2 32.2 1.0 N A:ASP65 4.2 33.1 1.0 OD2 A:ASP61 4.2 30.9 1.0 HB2 A:ASP61 4.3 30.2 1.0 HB2 A:GLU67 4.4 27.8 1.0 H A:GLY66 4.4 31.9 1.0 CG A:GLU72 4.4 24.9 1.0 CA A:GLU67 4.4 27.9 1.0 N A:CYS68 4.4 26.0 1.0 N A:ASP69 4.4 24.7 1.0 CA A:CYS68 4.5 25.1 1.0 CB A:ASP65 4.5 32.4 1.0 N A:SER62 4.5 30.6 1.0 C A:ASP61 4.5 31.4 1.0 N A:GLY64 4.6 34.5 1.0 CB A:ASP63 4.6 32.7 1.0 HB3 A:ASP69 4.6 27.0 1.0 CA A:ASP63 4.7 33.8 1.0 HB3 A:ASP65 4.7 33.0 1.0 HD3 A:LYS26 4.7 29.0 1.0 CA A:ASP65 4.7 33.5 1.0 C A:ASP63 4.8 34.8 1.0 OD2 A:ASP69 4.8 32.5 1.0 N A:GLY66 4.8 31.8 1.0 CG A:ASP69 4.8 27.6 1.0 HB2 A:GLU72 4.9 23.8 1.0 HG3 A:GLU72 4.9 25.0 1.0 HG2 A:GLU72 4.9 25.5 1.0 C A:CYS68 4.9 24.3 1.0 CB A:GLU67 5.0 27.7 1.0

L.E.Mcknight, E.P.Raman, P.Bezawada, S.Kudrimoti, P.T.Wilder, K.G.Hartman, R.Godoy-Ruiz, E.A.Toth, A.Coop, A.D.Mackerell, D.J.Weber. Structure-Based Discovery of A Novel Pentamidine-Related Inhibitor of the Calcium-Binding Protein S100B. Acs Med Chem Lett V. 3 975 2012.
ISSN: ISSN 1948-5875
PubMed: 23264854
DOI: 10.1021/ML300166S