Atomistry » Magnesium » PDB 4eht-4eri » 4em4
Atomistry »
  Magnesium »
    PDB 4eht-4eri »
      4em4 »

Magnesium in PDB 4em4: Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Pethyl-Vs-Coa

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

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

Protein crystallography data

The structure of Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Pethyl-Vs-Coa, PDB code: 4em4 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) 32.46 / 1.82
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 76.144, 64.909, 94.442, 90.00, 104.62, 90.00
R / Rfree (%) 15.4 / 20.2

Other elements in 4em4:

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

Chlorine (Cl) 7 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Pethyl-Vs-Coa (pdb code 4em4). 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 Staphylococcus Aureus Bound with the Covalent Inhibitor Pethyl-Vs-Coa, PDB code: 4em4:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in 4em4

Go back to Magnesium Binding Sites List in 4em4
Magnesium binding site 1 out of 3 in the Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Pethyl-Vs-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 Pethyl-Vs-Coa within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg502

b:37.6
occ:1.00
O A:HOH1149 1.7 40.2 1.0
O A:HOH601 1.8 31.7 1.0
O A:HOH604 1.8 28.7 1.0
O A:HOH602 2.0 35.6 1.0
O A:HOH603 2.0 32.4 1.0
O A:HOH605 2.4 27.7 1.0
O A:HOH911 3.2 49.2 1.0
O A:HOH969 3.6 32.8 1.0
OD1 A:ASN85 3.9 26.2 1.0
O A:HOH770 4.0 37.4 1.0
O A:HOH912 4.3 32.5 1.0
O A:ILE84 4.4 23.1 1.0
O A:HOH1157 4.4 25.3 1.0
CA A:ASN85 4.5 23.2 1.0
O A:HOH1017 4.5 38.1 1.0
OG A:SER248 4.6 22.6 1.0
O A:SER248 4.7 22.3 1.0
CB A:ASN85 4.8 22.1 1.0
CG A:ASN85 4.8 19.9 1.0

Magnesium binding site 2 out of 3 in 4em4

Go back to Magnesium Binding Sites List in 4em4
Magnesium binding site 2 out of 3 in the Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Pethyl-Vs-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 Pethyl-Vs-Coa within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg503

b:71.7
occ:1.00
O A:HOH1082 1.8 50.7 1.0
O A:HOH821 1.9 51.2 1.0
O A:HOH695 2.0 44.6 1.0
OE2 A:GLU54 3.7 70.5 1.0
O A:HOH807 3.7 45.9 1.0
OE1 A:GLU51 3.8 43.4 1.0
NZ A:LYS144 4.0 48.3 1.0
CG A:GLU51 4.4 35.9 1.0
CD A:GLU51 4.4 42.5 1.0
OD2 A:ASP140 4.5 34.4 1.0
OD1 A:ASP140 4.6 29.5 1.0
CE A:LYS144 4.7 41.2 1.0
CD A:GLU54 4.9 77.5 1.0
CG A:ASP140 4.9 41.0 1.0

Magnesium binding site 3 out of 3 in 4em4

Go back to Magnesium Binding Sites List in 4em4
Magnesium binding site 3 out of 3 in the Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Pethyl-Vs-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 Pethyl-Vs-Coa within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg502

b:52.9
occ:1.00
O B:HOH1103 1.9 46.4 1.0
O B:HOH910 1.9 46.3 1.0
O B:HOH1104 1.9 50.5 1.0
O B:HOH1049 1.9 43.0 1.0
O B:HOH1102 2.2 55.5 1.0
O B:HOH647 2.2 35.8 1.0
OD2 B:ASP140 4.2 40.3 1.0
O B:HOH809 4.2 41.9 1.0
NZ B:LYS144 4.3 56.4 1.0
OE1 B:GLU51 4.3 39.2 1.0
OE2 B:GLU54 4.3 58.1 1.0
OD1 B:ASP140 4.4 36.0 1.0
O B:HOH839 4.5 39.3 1.0
CG B:ASP140 4.6 38.0 1.0
CG B:GLU51 4.8 31.4 1.0
CE B:LYS144 4.8 41.5 1.0
CD B:GLU51 5.0 43.1 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 14:32:00 2024

Last articles

F in 4HLH
F in 4HL4
F in 4HIQ
F in 4HHZ
F in 4HHY
F in 4HGT
F in 4HEJ
F in 4HGS
F in 4H52
F in 4H4O
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy