Magnesium in PDB 6q55: Crystal Structure of Cryptosporidium Hominis CPSF3 in Complex with Compound 61

The structure of Crystal Structure of Cryptosporidium Hominis CPSF3 in Complex with Compound 61, PDB code: 6q55 was solved by A.Palencia, C.Swale, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.42 / 2.00
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	90.670, 90.670, 237.590, 90.00, 90.00, 120.00
R / Rfree (%)	18.1 / 22.2

The structure of Crystal Structure of Cryptosporidium Hominis CPSF3 in Complex with Compound 61 also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Magnesium atom in the Crystal Structure of Cryptosporidium Hominis CPSF3 in Complex with Compound 61 (pdb code 6q55). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of Cryptosporidium Hominis CPSF3 in Complex with Compound 61, PDB code: 6q55:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of Cryptosporidium Hominis CPSF3 in Complex with Compound 61


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 Cryptosporidium Hominis CPSF3 in Complex with Compound 61 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg513 b:54.2 occ:1.00 OE2 A:GLU278 2.7 54.9 1.0 O A:HOH617 2.8 43.1 1.0 O A:ILE275 2.8 38.3 1.0 O A:HOH616 2.8 52.5 1.0 CB A:GLU278 3.3 49.0 1.0 C A:ILE275 3.6 32.8 1.0 CA A:ILE275 3.7 32.5 1.0 CD A:GLU278 3.8 59.2 1.0 N A:HIS279 3.8 42.1 1.0 CD1 A:LEU246 4.0 34.4 1.0 CG2 A:ILE275 4.0 37.4 1.0 NH2 A:ARG209 4.0 35.2 1.0 CG A:GLU278 4.1 50.3 1.0 O A:HOH776 4.2 55.2 1.0 NH1 A:ARG282 4.3 73.4 1.0 C A:GLU278 4.3 43.2 1.0 CA A:GLU278 4.3 45.1 1.0 CA A:HIS279 4.3 42.9 1.0 CB A:ILE275 4.4 36.9 1.0 CB A:HIS279 4.4 38.2 1.0 OE1 A:GLU242 4.5 43.1 1.0 O A:LEU274 4.7 33.2 1.0 O A:HOH683 4.7 48.2 1.0 N A:GLU278 4.8 40.6 1.0 CG1 A:ILE275 4.8 36.5 1.0 N A:LEU276 4.9 31.3 1.0 OE1 A:GLU278 4.9 57.9 1.0 O A:HOH780 4.9 45.3 1.0 N A:ILE275 5.0 34.6 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of Cryptosporidium Hominis CPSF3 in Complex with Compound 61


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 Cryptosporidium Hominis CPSF3 in Complex with Compound 61 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg514 b:56.4 occ:1.00 OE2 A:GLU137 2.3 0.1 1.0 CD A:GLU137 2.9 0.1 1.0 OE1 A:GLU137 2.9 0.1 1.0 N A:GLY358 3.4 38.9 1.0 CE A:MET359 3.6 59.7 1.0 NE2 A:GLN361 3.6 60.6 1.0 CA A:GLY358 4.0 34.1 1.0 CD1 A:PHE264 4.1 43.7 1.0 CB A:PRO357 4.1 45.2 1.0 OE1 A:GLN361 4.2 51.0 1.0 N A:MET359 4.3 35.3 1.0 O4 A:HJB503 4.4 71.4 0.9 CD A:GLN361 4.4 60.8 1.0 CG A:GLU137 4.4 0.6 1.0 C A:PRO357 4.4 42.3 1.0 C A:GLY358 4.5 35.2 1.0 CB A:PHE264 4.5 41.4 1.0 CA A:PRO357 4.6 40.5 1.0 CG A:MET359 4.7 52.8 1.0 CA A:PHE264 4.8 39.2 1.0 CG A:PHE264 4.8 42.9 1.0 C9 A:HJB503 4.9 58.6 0.9 CB A:MET359 5.0 48.6 1.0 SD A:MET359 5.0 56.0 1.0

C.Swale, A.Bougdour, A.Gnahoui-David, J.Tottey, S.Georgeault, F.Laurent, A.Palencia, M.A.Hakimi. Metal-Captured Inhibition of Pre-Mrna Processing Activity By CPSF3 Controlscryptosporidiuminfection. Sci Transl Med V. 11 2019.
ISSN: ESSN 1946-6242
PubMed: 31694928
DOI: 10.1126/SCITRANSLMED.AAX7161