Magnesium in PDB 3khe: Crystal Structure of the Calcium-Loaded Calmodulin-Like Domain of the Cdpk, 541.M00134 From Toxoplasma Gondii

The structure of Crystal Structure of the Calcium-Loaded Calmodulin-Like Domain of the Cdpk, 541.M00134 From Toxoplasma Gondii, PDB code: 3khe was solved by A.K.Wernimont, A.Hutchinson, J.D.Artz, F.Mackenzie, D.Cossar, I.Kozieradzki, C.H.Arrowsmith, A.M.Edwards, C.Bountra, J.Weigelt, A.Bochkarev, R.Hui, W.Qiu, M.Amani, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.00 / 1.95
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.838, 101.015, 107.870, 90.00, 90.00, 90.00
R / Rfree (%)	20.1 / 27.7

The structure of Crystal Structure of the Calcium-Loaded Calmodulin-Like Domain of the Cdpk, 541.M00134 From Toxoplasma Gondii also contains other interesting chemical elements:

Calcium

(Ca)

8 atoms

The binding sites of Magnesium atom in the Crystal Structure of the Calcium-Loaded Calmodulin-Like Domain of the Cdpk, 541.M00134 From Toxoplasma Gondii (pdb code 3khe). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Crystal Structure of the Calcium-Loaded Calmodulin-Like Domain of the Cdpk, 541.M00134 From Toxoplasma Gondii, PDB code: 3khe:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Crystal Structure of the Calcium-Loaded Calmodulin-Like Domain of the Cdpk, 541.M00134 From Toxoplasma Gondii


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of the Calcium-Loaded Calmodulin-Like Domain of the Cdpk, 541.M00134 From Toxoplasma Gondii within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg196 b:24.5 occ:1.00 O A:ASP50 2.5 18.3 1.0 OE1 B:GLN130 2.6 15.6 1.0 O A:ARG47 2.8 15.6 1.0 O B:HOH311 2.9 25.0 1.0 O B:HOH357 3.1 42.8 1.0 O A:HOH393 3.2 40.4 1.0 C A:ASP50 3.6 20.0 1.0 CD B:GLN130 3.7 13.1 1.0 C A:ARG47 3.8 15.9 1.0 O B:HOH310 3.8 31.0 1.0 CA A:ARG47 4.2 14.8 1.0 CB A:ASP50 4.3 19.5 1.0 N A:GLY53 4.3 17.0 1.0 CG B:GLN130 4.3 12.8 1.0 CA A:ASP50 4.4 19.1 1.0 CA A:GLY53 4.4 16.6 1.0 CB A:ARG47 4.4 14.3 1.0 O A:ASN51 4.4 22.5 1.0 N A:ASN51 4.5 20.9 1.0 N A:ASP50 4.6 19.1 1.0 C A:ASN51 4.6 20.8 1.0 CA A:ASN51 4.6 21.9 1.0 NE2 B:GLN130 4.7 12.8 1.0 O B:HOH309 4.7 13.2 1.0 CB B:GLN130 4.8 10.9 1.0 CG A:ASP50 4.9 18.0 1.0 N A:GLN48 5.0 17.7 1.0

Magnesium binding site 2 out of 3 in the Crystal Structure of the Calcium-Loaded Calmodulin-Like Domain of the Cdpk, 541.M00134 From Toxoplasma Gondii


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of the Calcium-Loaded Calmodulin-Like Domain of the Cdpk, 541.M00134 From Toxoplasma Gondii within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg197 b:39.5 occ:1.00 O B:HOH360 2.5 43.6 1.0 O B:HOH305 2.6 23.6 1.0 OE1 B:GLU105 3.0 16.4 1.0 O B:HOH225 3.1 28.3 1.0 OD2 B:ASP99 3.5 21.0 1.0 OE2 B:GLU108 3.7 13.2 1.0 CD B:GLU105 3.7 13.5 1.0 O B:HOH412 3.7 45.5 1.0 CG B:GLU105 3.7 7.3 1.0 CB B:GLU105 3.7 7.7 1.0 CD B:GLU108 3.8 12.2 1.0 CG B:ASP99 3.9 17.0 1.0 O B:HOH367 4.0 48.8 1.0 CG B:GLU108 4.1 12.2 1.0 O1 B:GOL196 4.2 38.3 1.0 OD1 B:ASP99 4.3 15.2 1.0 OE1 B:GLU108 4.4 7.7 1.0 CA B:CA193 4.5 20.0 1.0 O B:HOH243 4.5 35.6 1.0 CB B:ASP99 4.7 15.4 1.0 O B:HOH364 4.8 80.3 1.0 OE2 B:GLU105 4.8 16.6 1.0 C1 B:GOL196 4.8 37.1 1.0

Magnesium binding site 3 out of 3 in the Crystal Structure of the Calcium-Loaded Calmodulin-Like Domain of the Cdpk, 541.M00134 From Toxoplasma Gondii


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Crystal Structure of the Calcium-Loaded Calmodulin-Like Domain of the Cdpk, 541.M00134 From Toxoplasma Gondii within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg198 b:22.8 occ:1.00 O B:ASP50 2.5 15.1 1.0 O B:ARG47 2.6 15.9 1.0 O B:HOH266 3.0 38.4 1.0 C B:ASP50 3.5 17.0 1.0 C B:ARG47 3.6 13.8 1.0 CA B:ARG47 4.0 12.3 1.0 CB B:ASP50 4.3 16.5 1.0 CB B:ARG47 4.3 10.9 1.0 CA B:ASP50 4.3 16.1 1.0 CA B:GLY53 4.4 15.9 1.0 N B:GLY53 4.5 15.2 1.0 N B:ASN51 4.5 17.1 1.0 N B:ASP50 4.5 17.0 1.0 CA B:ASN51 4.6 18.9 1.0 O B:ASN51 4.6 20.1 1.0 C B:ASN51 4.7 18.7 1.0 N B:GLN48 4.8 14.8 1.0 CG B:ASP50 4.9 14.7 1.0 CG B:ARG47 4.9 14.9 1.0

A.K.Wernimont, M.Amani, W.Qiu, J.C.Pizarro, J.D.Artz, Y.H.Lin, J.Lew, A.Hutchinson, R.Hui. Structures of Parasitic Cdpk Domains Point to A Common Mechanism of Activation. Proteins V. 79 803 2011.
ISSN: ISSN 0887-3585
PubMed: 21287613
DOI: 10.1002/PROT.22919