Atomistry » Magnesium » PDB 3s8c-3si7 » 3s9z
Atomistry »
  Magnesium »
    PDB 3s8c-3si7 »
      3s9z »

Magnesium in PDB 3s9z: Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 4-(2-Bromophenyl)-2,4-Dioxobutanoic Acid Inhibitor

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

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 4-(2-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-(2-Bromophenyl)-2,4-Dioxobutanoic Acid Inhibitor, PDB code: 3s9z 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) 45.05 / 1.79
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 79.452, 79.452, 226.263, 90.00, 90.00, 90.00
R / Rfree (%) 17.5 / 21.9

Other elements in 3s9z:

The structure of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 4-(2-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-(2-Bromophenyl)-2,4-Dioxobutanoic Acid Inhibitor (pdb code 3s9z). 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-(2-Bromophenyl)-2,4-Dioxobutanoic Acid Inhibitor, PDB code: 3s9z:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in 3s9z

Go back to Magnesium Binding Sites List in 3s9z
Magnesium binding site 1 out of 3 in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 4-(2-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-(2-Bromophenyl)-2,4-Dioxobutanoic Acid Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg801

b:34.7
occ:1.00
 NE2 A:HIS235 2.3 25.5 1.0
O A:HOH1559 2.4 34.6 1.0
O A:HOH1650 2.4 49.4 1.0
O A:HOH1651 2.5 45.0 1.0
O A:HOH1623 2.5 46.1 1.0
O A:HOH1537 2.6 41.5 1.0
CE1 A:HIS235 3.2 30.3 1.0
CD2 A:HIS235 3.3 35.0 1.0
O A:HOH1593 4.3 64.7 1.0
ND1 A:HIS235 4.3 22.8 1.0
OD2 A:ASP559 4.4 33.8 1.0
CG A:HIS235 4.4 25.1 1.0
CB A:ASP559 4.5 28.6 1.0
O A:HOH1206 4.6 45.0 1.0
OD1 A:ASN234 4.7 25.5 1.0
CG A:ASP559 4.7 35.8 1.0
O A:HOH1427 4.8 42.8 1.0

Magnesium binding site 2 out of 3 in 3s9z

Go back to Magnesium Binding Sites List in 3s9z
Magnesium binding site 2 out of 3 in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 4-(2-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-(2-Bromophenyl)-2,4-Dioxobutanoic Acid Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:22.7
occ:1.00
 OE2 A:GLU434 2.1 15.7 1.0
OD1 A:ASP462 2.1 18.6 1.0
O A:HOH1534 2.2 18.7 1.0
O05 A:I92803 2.2 19.8 1.0
O A:HOH1533 2.3 20.7 1.0
O03 A:I92803 2.3 16.9 0.8
C04 A:I92803 2.7 20.3 0.9
C02 A:I92803 2.8 13.7 0.9
CD A:GLU434 3.0 19.7 1.0
CG A:ASP462 3.1 23.6 1.0
OE1 A:GLU434 3.4 19.3 1.0
CB A:ASP462 3.5 19.1 1.0
NH1 A:ARG339 3.9 19.2 1.0
C06 A:I92803 4.1 16.4 0.9
O01 A:I92803 4.2 13.5 0.9
NZ A:LYS399 4.2 21.3 1.0
OD2 A:ASP462 4.2 18.5 1.0
OD1 A:ASP274 4.2 22.4 1.0
CG A:GLU434 4.3 16.0 1.0
CB A:ALA635 4.4 21.3 1.0
O08 A:I92803 4.4 28.2 0.8
CB A:GLU434 4.6 18.7 1.0
N A:ASP462 4.6 17.6 1.0
OE1 A:GLU273 4.6 19.5 1.0
CA A:ASP462 4.6 16.3 1.0
C07 A:I92803 4.6 22.2 1.0
CE A:MET432 4.8 19.6 1.0
CA A:GLY459 4.9 16.3 1.0
CG A:ASP274 5.0 21.3 1.0
CZ A:ARG339 5.0 18.9 1.0

Magnesium binding site 3 out of 3 in 3s9z

Go back to Magnesium Binding Sites List in 3s9z
Magnesium binding site 3 out of 3 in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 4-(2-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-(2-Bromophenyl)-2,4-Dioxobutanoic Acid Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg804

b:39.0
occ:1.00
 O A:HOH1624 2.2 30.5 1.0
O A:HOH1632 2.3 33.1 1.0
O A:HOH1633 2.4 33.2 1.0
O A:HOH1436 2.4 36.3 1.0
O A:HOH1626 2.5 40.5 1.0
O A:HOH1631 2.5 44.8 1.0
OD1 A:ASP65 4.1 30.8 1.0
O A:HOH1247 4.3 34.8 1.0
NH1 A:ARG69 4.3 31.4 1.0
OE1 A:GLN704 4.3 36.8 1.0
O A:HOH1619 4.4 38.6 1.0
NE2 A:GLN704 4.4 41.1 1.0
O A:HOH1191 4.4 25.9 1.0
CD A:GLN704 4.8 34.8 1.0
NH2 A:ARG69 4.9 30.5 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 10:49:06 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy