Chlorine in PDB 5w8r: Toxoplasma Gondii CDPK1 in Complex with Inhibitor 3CIB-Ppi

The structure of Toxoplasma Gondii CDPK1 in Complex with Inhibitor 3CIB-Ppi, PDB code: 5w8r 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)	48.40 / 2.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	48.024, 72.944, 65.546, 90.00, 99.30, 90.00
R / Rfree (%)	20 / 24.9

The structure of Toxoplasma Gondii CDPK1 in Complex with Inhibitor 3CIB-Ppi also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Chlorine atom in the Toxoplasma Gondii CDPK1 in Complex with Inhibitor 3CIB-Ppi (pdb code 5w8r). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Toxoplasma Gondii CDPK1 in Complex with Inhibitor 3CIB-Ppi, PDB code: 5w8r:

Chlorine binding site 1 out of 1 in the Toxoplasma Gondii CDPK1 in Complex with Inhibitor 3CIB-Ppi


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Toxoplasma Gondii CDPK1 in Complex with Inhibitor 3CIB-Ppi within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:40.0 occ:1.00 CL A:9XV601 0.0 40.0 1.0 CAB A:9XV601 1.7 32.4 1.0 CAV A:9XV601 2.7 32.2 1.0 CAC A:9XV601 2.7 29.9 1.0 CD2 A:LEU126 3.5 46.6 1.0 O A:HOH787 3.6 42.5 1.0 CB A:LEU126 3.7 36.8 1.0 CD1 A:LEU198 3.9 41.4 1.0 CAU A:9XV601 4.0 30.4 1.0 CAD A:9XV601 4.0 27.9 1.0 CG A:LEU126 4.2 43.0 1.0 OD1 A:ASP195 4.2 36.1 1.0 CD1 A:LEU114 4.4 43.2 1.0 CB A:LYS80 4.4 35.0 1.0 CAT A:9XV601 4.5 28.1 1.0 CD A:LYS80 4.5 45.0 1.0 O A:HOH782 4.5 50.7 1.0 CE A:MET112 4.7 34.2 1.0 CD2 A:LEU198 4.7 45.2 1.0 SD A:MET112 4.7 37.7 1.0 CG A:LEU198 4.8 41.9 1.0 O A:LEU126 4.8 38.2 1.0 NZ A:LYS80 4.9 44.0 1.0 CE A:LYS80 5.0 52.0 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 3CIB-Ppi To Be Published.