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Magnesium in PDB 3saz: Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 4-(3-Bromophenyl)-2,4-Dioxobutanoic Acid Inhibitor

Enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 4-(3-Bromophenyl)-2,4-Dioxobutanoic Acid Inhibitor

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 4-(3-Bromophenyl)-2,4-Dioxobutanoic Acid Inhibitor:
2.3.3.9;

Protein crystallography data

The structure of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 4-(3-Bromophenyl)-2,4-Dioxobutanoic Acid Inhibitor, PDB code: 3saz was solved by I.V.Krieger, Q.Sun, J.C.Sacchettini, Mycobacterium Tuberculosisstructural Proteomics Project (Xmtb), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.57 / 2.04
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 78.216, 78.216, 223.578, 90.00, 90.00, 90.00
R / Rfree (%) 16.3 / 20.4

Other elements in 3saz:

The structure of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 4-(3-Bromophenyl)-2,4-Dioxobutanoic Acid Inhibitor also contains other interesting chemical elements:

Bromine (Br) 1 atom

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 4-(3-Bromophenyl)-2,4-Dioxobutanoic Acid Inhibitor (pdb code 3saz). 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 Mycobacterium Tuberculosis Malate Synthase in Complex with 4-(3-Bromophenyl)-2,4-Dioxobutanoic Acid Inhibitor, PDB code: 3saz:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in 3saz

Go back to Magnesium Binding Sites List in 3saz
Magnesium binding site 1 out of 3 in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 4-(3-Bromophenyl)-2,4-Dioxobutanoic Acid Inhibitor


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 Mycobacterium Tuberculosis Malate Synthase in Complex with 4-(3-Bromophenyl)-2,4-Dioxobutanoic Acid Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:26.1
occ:1.00
 OE2 A:GLU434 2.1 21.3 1.0
OD1 A:ASP462 2.2 24.2 1.0
O A:HOH1329 2.2 22.8 1.0
O A:HOH1328 2.3 22.0 1.0
O05 A:043801 2.3 26.4 1.0
O01 A:043801 2.3 23.6 1.0
C04 A:043801 2.9 28.2 0.8
C02 A:043801 3.1 21.2 1.0
CD A:GLU434 3.1 20.2 1.0
CG A:ASP462 3.2 24.4 1.0
OE1 A:GLU434 3.4 21.3 1.0
CB A:ASP462 3.5 23.2 1.0
NH1 A:ARG339 4.1 23.3 1.0
NZ A:LYS399 4.1 21.9 1.0
OD1 A:ASP274 4.2 25.5 1.0
O03 A:043801 4.2 22.2 1.0
O08 A:043801 4.2 30.9 1.0
C06 A:043801 4.2 25.8 1.0
OD2 A:ASP462 4.3 23.7 1.0
CG A:GLU434 4.3 21.1 1.0
CB A:ALA635 4.4 20.9 1.0
OE1 A:GLU273 4.5 24.4 1.0
N A:ASP462 4.5 22.9 1.0
CA A:ASP462 4.6 22.0 1.0
CB A:GLU434 4.6 20.2 1.0
C07 A:043801 4.7 29.1 0.8
CE A:MET432 4.8 22.8 1.0
CA A:GLY459 4.9 22.0 1.0
CG A:ASP274 4.9 25.7 1.0
O A:GLY459 5.0 22.6 1.0

Magnesium binding site 2 out of 3 in 3saz

Go back to Magnesium Binding Sites List in 3saz
Magnesium binding site 2 out of 3 in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 4-(3-Bromophenyl)-2,4-Dioxobutanoic Acid Inhibitor


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 Mycobacterium Tuberculosis Malate Synthase in Complex with 4-(3-Bromophenyl)-2,4-Dioxobutanoic Acid Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg803

b:44.5
occ:1.00
 O A:HOH1398 2.3 43.4 1.0
NE2 A:HIS235 2.4 28.9 1.0
O A:HOH1399 2.5 44.9 1.0
O A:HOH1400 2.6 43.8 1.0
O A:HOH1396 2.6 45.5 1.0
O A:HOH1397 2.7 48.5 1.0
CE1 A:HIS235 3.3 32.0 1.0
CD2 A:HIS235 3.3 29.4 1.0
O A:HOH1341 4.2 48.5 1.0
OD2 A:ASP559 4.4 28.6 1.0
ND1 A:HIS235 4.4 27.4 1.0
OD1 A:ASN234 4.4 27.1 1.0
CG A:HIS235 4.5 27.1 1.0
CB A:ASP559 4.7 29.8 1.0
CG A:ASP559 4.8 28.2 1.0

Magnesium binding site 3 out of 3 in 3saz

Go back to Magnesium Binding Sites List in 3saz
Magnesium binding site 3 out of 3 in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 4-(3-Bromophenyl)-2,4-Dioxobutanoic Acid Inhibitor


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 Mycobacterium Tuberculosis Malate Synthase in Complex with 4-(3-Bromophenyl)-2,4-Dioxobutanoic Acid Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg804

b:44.8
occ:1.00
 O A:HOH1408 2.3 39.0 1.0
O A:HOH1403 2.3 41.5 1.0
O A:HOH1407 2.4 33.2 1.0
O A:HOH1406 2.4 40.3 1.0
O A:HOH1404 2.4 39.2 1.0
O A:HOH1405 2.4 35.5 1.0
OD1 A:ASP65 3.9 31.6 1.0
O A:HOH1411 4.1 37.0 1.0
NH1 A:ARG69 4.2 37.5 1.0
NZ A:LYS66 4.2 20.0 0.5
O A:HOH1189 4.2 31.2 1.0
O A:HOH1045 4.4 33.6 1.0
NE2 A:GLN704 4.5 36.7 1.0
NH2 A:ARG69 4.6 34.9 1.0
OE1 A:GLN704 4.7 46.1 1.0
CZ A:ARG69 4.8 40.0 1.0
CG A:ASP65 4.9 28.7 1.0
CB A:ASP65 5.0 27.6 1.0

Reference:

I.V.Krieger, J.S.Freundlich, V.B.Gawandi, J.P.Roberts, V.B.Gawandi, Q.Sun, J.L.Owen, M.T.Fraile, S.I.Huss, J.L.Lavandera, T.R.Ioerger, J.C.Sacchettini. Structure-Guided Discovery of Phenyl-Diketo Acids As Potent Inhibitors of M. Tuberculosis Malate Synthase. Chem.Biol. V. 19 1556 2012.
ISSN: ISSN 1074-5521
PubMed: 23261599
DOI: 10.1016/J.CHEMBIOL.2012.09.018
Page generated: Thu Aug 15 10:50:19 2024

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