Magnesium in PDB 4eqs: Crystal Structure of the Y419F Mutant of Staphylococcus Aureus Coadr

All present enzymatic activity of Crystal Structure of the Y419F Mutant of Staphylococcus Aureus Coadr:
1.8.1.14;

The structure of Crystal Structure of the Y419F Mutant of Staphylococcus Aureus Coadr, PDB code: 4eqs was solved by B.D.Wallace, J.S.Edwards, J.R.Wallen, A.Claiborne, M.R.Redinbo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	51.34 / 1.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	76.180, 65.420, 94.570, 90.00, 104.74, 90.00
R / Rfree (%)	17.5 / 20.1

The structure of Crystal Structure of the Y419F Mutant of Staphylococcus Aureus Coadr also contains other interesting chemical elements:

Chlorine

(Cl)

6 atoms

The binding sites of Magnesium atom in the Crystal Structure of the Y419F Mutant of Staphylococcus Aureus Coadr (pdb code 4eqs). 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 Y419F Mutant of Staphylococcus Aureus Coadr, PDB code: 4eqs:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Crystal Structure of the Y419F Mutant of Staphylococcus Aureus Coadr


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 Y419F Mutant of Staphylococcus Aureus Coadr within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg501 b:35.5 occ:1.00 O A:HOH901 2.5 33.3 1.0 O A:HOH1023 2.5 46.6 1.0 O A:HOH1002 2.6 42.0 1.0 O A:HOH960 4.3 37.7 1.0 O A:HOH984 4.9 39.4 1.0

Magnesium binding site 2 out of 3 in the Crystal Structure of the Y419F Mutant of Staphylococcus Aureus Coadr


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 Y419F Mutant of Staphylococcus Aureus Coadr within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg2001 b:21.6 occ:1.00 O B:HOH2219 2.3 29.1 1.0 O B:HOH2242 2.4 27.7 1.0 O B:HOH2465 3.8 30.9 1.0 O B:HOH2157 4.0 19.3 1.0 O B:HOH2226 4.3 22.5 1.0 CL B:CL2004 4.4 31.4 1.0 OD1 B:ASN85 4.5 16.8 1.0 O B:HOH2339 4.9 27.8 1.0

Magnesium binding site 3 out of 3 in the Crystal Structure of the Y419F Mutant of Staphylococcus Aureus Coadr


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 Y419F Mutant of Staphylococcus Aureus Coadr within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg2002 b:30.1 occ:1.00 O A:HOH780 2.3 26.6 1.0 O B:HOH2292 2.4 30.2 1.0 O B:HOH2359 2.4 32.8 1.0 O A:HOH959 2.5 47.4 1.0 O A:HOH1169 2.6 36.6 1.0 O8A A:COA506 3.7 36.1 1.0 O A:HOH728 3.8 28.2 1.0 O7A A:COA506 3.8 50.8 1.0 O B:THR354 4.0 22.9 1.0 P3B A:COA506 4.4 41.0 1.0 CL B:CL2003 4.6 27.7 1.0

B.D.Wallace, J.S.Edwards, J.R.Wallen, W.J.Moolman, R.Van Der Westhuyzen, E.Strauss, M.R.Redinbo, A.Claiborne. Turnover-Dependent Covalent Inactivation of Staphylococcus Aureus Coenzyme A-Disulfide Reductase By Coenzyme A-Mimetics: Mechanistic and Structural Insights. Biochemistry V. 51 7699 2012.
ISSN: ISSN 0006-2960
PubMed: 22954034
DOI: 10.1021/BI301026C