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Magnesium in PDB 4em3: Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Mevs-Coa

Enzymatic activity of Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Mevs-Coa

All present enzymatic activity of Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Mevs-Coa:
1.8.1.14;

Protein crystallography data

The structure of Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Mevs-Coa, PDB code: 4em3 was solved by B.D.Wallace, J.S.Edwards, A.Claiborne, M.R.Redinbo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.33 / 1.98
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 76.535, 64.782, 94.612, 90.00, 104.69, 90.00
R / Rfree (%) 17.9 / 22.6

Other elements in 4em3:

The structure of Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Mevs-Coa also contains other interesting chemical elements:

Chlorine (Cl) 8 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Mevs-Coa (pdb code 4em3). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Mevs-Coa, PDB code: 4em3:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 4em3

Go back to Magnesium Binding Sites List in 4em3
Magnesium binding site 1 out of 4 in the Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Mevs-Coa


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 Staphylococcus Aureus Bound with the Covalent Inhibitor Mevs-Coa within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg502

b:58.8
occ:1.00
 O A:HOH1048 2.0 51.3 1.0
O A:HOH734 2.2 56.0 1.0
O A:HOH1030 2.3 60.7 1.0
O A:HOH769 2.6 46.4 1.0
O A:HOH1001 2.9 53.2 1.0
OE2 A:GLU54 3.4 67.0 1.0
CD A:GLU54 3.8 64.1 1.0
CG A:GLU51 4.0 46.5 1.0
OE1 A:GLU54 4.1 62.6 1.0
OE1 A:GLU51 4.3 47.5 1.0
CG A:GLU54 4.4 61.9 1.0
CA A:GLU54 4.5 60.5 1.0
CD A:GLU51 4.5 47.0 1.0
OD2 A:ASP140 4.5 45.5 1.0
O A:GLU54 4.5 63.5 1.0
NZ A:LYS144 4.6 47.4 1.0
CB A:GLU51 4.6 45.8 1.0
CB A:GLU54 4.8 62.4 1.0
CA A:GLU51 4.9 46.1 1.0
C A:GLU54 4.9 61.8 1.0
O A:VAL53 5.0 53.9 1.0

Magnesium binding site 2 out of 4 in 4em3

Go back to Magnesium Binding Sites List in 4em3
Magnesium binding site 2 out of 4 in the Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Mevs-Coa


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 Staphylococcus Aureus Bound with the Covalent Inhibitor Mevs-Coa within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg503

b:53.5
occ:1.00
 O A:HOH731 1.8 41.0 1.0
O A:HOH994 1.9 45.1 1.0
O B:HOH805 2.0 45.2 1.0
O A:HOH958 2.8 48.6 1.0
O A:HOH1042 3.4 44.3 1.0
O B:HOH969 3.7 47.7 1.0
OE1 A:GLU411 3.9 35.6 1.0
OE2 A:GLU411 4.0 39.0 1.0
CD A:GLU411 4.3 38.2 1.0
O A:GLN406 4.7 38.4 1.0

Magnesium binding site 3 out of 4 in 4em3

Go back to Magnesium Binding Sites List in 4em3
Magnesium binding site 3 out of 4 in the Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Mevs-Coa


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 Staphylococcus Aureus Bound with the Covalent Inhibitor Mevs-Coa within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg502

b:46.5
occ:1.00
 O B:HOH952 1.8 42.0 1.0
O B:HOH605 1.8 40.9 1.0
O B:HOH602 1.9 41.0 1.0
O B:HOH601 2.1 41.3 1.0
O B:HOH603 2.1 39.6 1.0
O B:HOH604 2.7 34.4 1.0
O B:HOH823 3.6 37.6 1.0
OD1 B:ASN85 4.2 31.0 1.0
O B:HOH607 4.4 34.1 1.0
O B:HOH807 4.5 40.9 1.0

Magnesium binding site 4 out of 4 in 4em3

Go back to Magnesium Binding Sites List in 4em3
Magnesium binding site 4 out of 4 in the Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Mevs-Coa


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Mevs-Coa within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg503

b:56.8
occ:1.00
 O B:HOH949 1.8 54.9 1.0
O B:HOH986 1.9 52.4 1.0
O B:HOH950 1.9 52.6 1.0
O B:HOH809 2.0 50.8 1.0
O B:HOH715 2.1 51.3 1.0
O B:HOH672 3.5 43.8 1.0
O B:HOH1072 4.1 47.3 1.0
OE2 B:GLU54 4.2 54.6 1.0
O B:GLU54 4.5 51.8 1.0
CG B:GLU54 4.6 51.4 1.0
O B:HOH869 4.8 52.1 1.0
CB B:GLU54 4.8 52.4 1.0
NZ B:LYS144 4.8 48.7 1.0
OD2 B:ASP140 4.8 45.9 1.0
CD B:GLU54 4.9 54.8 1.0
CA B:GLU54 5.0 52.9 1.0

Reference:

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
Page generated: Fri Aug 16 14:31:28 2024

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