Calcium in PDB 5w80: Toxoplasma Gondii CDPK1 in Complex with Inhibitor Gxj-237

The structure of Toxoplasma Gondii CDPK1 in Complex with Inhibitor Gxj-237, PDB code: 5w80 was solved by M.El Bakkouri, D.Lovato, P.Loppnau, Y.H.Lin, F.Rutaganaria, M.S.Lopez, L.Shokat, C.Bountra, A.M.Edwards, C.H.Arrowsmith, D.Sibley, J.R.Walker, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.33 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	47.969, 72.815, 65.528, 90.00, 99.53, 90.00
R / Rfree (%)	18.5 / 23.7

The structure of Toxoplasma Gondii CDPK1 in Complex with Inhibitor Gxj-237 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Calcium atom in the Toxoplasma Gondii CDPK1 in Complex with Inhibitor Gxj-237 (pdb code 5w80). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the Toxoplasma Gondii CDPK1 in Complex with Inhibitor Gxj-237, PDB code: 5w80:

Calcium binding site 1 out of 1 in the Toxoplasma Gondii CDPK1 in Complex with Inhibitor Gxj-237


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Toxoplasma Gondii CDPK1 in Complex with Inhibitor Gxj-237 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca602 b:66.3 occ:1.00 OD1 A:ASP451 2.1 28.1 1.0 OG A:SER455 2.3 31.4 1.0 O A:LYS457 2.4 29.5 1.0 O A:HOH894 2.5 21.8 0.5 OD1 A:ASP453 2.7 37.2 0.5 O A:HOH756 3.1 52.1 1.0 CG A:ASP451 3.1 28.6 1.0 CB A:SER455 3.3 28.9 1.0 C A:LYS457 3.6 29.5 1.0 CG A:ASP453 3.6 38.5 0.5 O A:HOH894 3.8 27.0 0.5 OD2 A:ASP453 3.9 46.0 0.5 CB A:ASP451 3.9 24.3 1.0 N A:SER455 4.0 24.3 1.0 OD2 A:ASP451 4.0 24.6 1.0 CA A:ASP451 4.0 23.9 1.0 N A:LYS457 4.1 25.5 1.0 CA A:SER455 4.2 25.1 1.0 CA A:LYS457 4.4 25.7 1.0 N A:GLY456 4.5 23.0 1.0 C A:ASP451 4.6 28.2 1.0 N A:ILE458 4.6 24.8 0.5 C A:SER455 4.6 27.2 1.0 N A:ILE458 4.6 27.1 0.5 CA A:ILE458 4.8 24.3 0.5 OE1 A:GLU462 4.8 31.6 1.0 CG2 A:ILE458 4.9 25.4 0.5 CA A:ILE458 4.9 27.7 0.5 CB A:ASP453 4.9 31.8 0.5 N A:ASP453 5.0 27.8 0.5 N A:ASP453 5.0 27.3 0.5 O A:ASP451 5.0 24.6 1.0

M.El Bakkouri, D.Lovato, P.Loppnau, Y.H.Lin, F.Rutaganaria, M.S.Lopez, L.Shokat, C.Bountra, A.M.Edwards, C.H.Arrowsmith, D.Sibley, R.Hui, J.R.Walker, Structural Genomics Consortium (Sgc). Toxoplasma Gondii CDPK1 in Complex with Inhibitor Gxj-237 To Be Published.