Calcium in PDB 5w91: Toxoplasma Gondii CDPK1 in Complex with Inhibitor LZH118

The structure of Toxoplasma Gondii CDPK1 in Complex with Inhibitor LZH118, PDB code: 5w91 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, R.Hui, 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)	39.76 / 2.40
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	47.908, 73.230, 65.709, 90.00, 98.74, 90.00
R / Rfree (%)	20.9 / 24.9

The structure of Toxoplasma Gondii CDPK1 in Complex with Inhibitor LZH118 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 LZH118 (pdb code 5w91). 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 LZH118, PDB code: 5w91:

Calcium binding site 1 out of 1 in the Toxoplasma Gondii CDPK1 in Complex with Inhibitor LZH118


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 LZH118 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca602 b:95.0 occ:1.00 OD1 A:ASP451 2.1 51.0 1.0 OG A:SER455 2.1 54.5 1.0 O A:LYS457 2.5 53.5 1.0 OD1 A:ASP453 2.6 64.6 1.0 O A:HOH770 3.2 76.4 1.0 CG A:ASP451 3.2 51.0 1.0 CB A:SER455 3.4 48.3 1.0 CG A:ASP453 3.6 64.8 1.0 C A:LYS457 3.7 53.6 1.0 OD2 A:ASP453 3.9 72.0 1.0 OD2 A:ASP451 4.0 57.8 1.0 N A:SER455 4.0 44.6 1.0 CB A:ASP451 4.0 48.3 1.0 CA A:ASP451 4.2 47.1 1.0 CA A:SER455 4.2 45.8 1.0 N A:LYS457 4.2 48.4 1.0 N A:GLY456 4.5 46.8 1.0 CA A:LYS457 4.6 48.8 1.0 N A:ILE458 4.7 50.3 1.0 C A:SER455 4.7 50.8 1.0 C A:ASP451 4.7 52.6 1.0 CA A:ILE458 4.8 49.9 1.0 CG2 A:ILE458 4.8 53.9 1.0 OE1 A:GLU462 4.9 55.0 1.0 CB A:ASP453 5.0 50.8 1.0 N A:ASN454 5.0 46.2 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 LZH118 To Be Published.