Atomistry » Magnesium » PDB 3s8c-3si7 » 3sb0
Atomistry »
  Magnesium »
    PDB 3s8c-3si7 »
      3sb0 »

Magnesium in PDB 3sb0: Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 4-(2-Chloro-6-Fluoro-3-Methylphenyl)-2,4-Dioxobutanoic Acid Inhibitor

Enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 4-(2-Chloro-6-Fluoro-3-Methylphenyl)-2,4-Dioxobutanoic Acid Inhibitor

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 4-(2-Chloro-6-Fluoro-3-Methylphenyl)-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-Chloro-6-Fluoro-3-Methylphenyl)-2,4-Dioxobutanoic Acid Inhibitor, PDB code: 3sb0 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) 45.61 / 2.20
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 78.534, 78.534, 224.070, 90.00, 90.00, 90.00
R / Rfree (%) 17.2 / 22.3

Other elements in 3sb0:

The structure of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 4-(2-Chloro-6-Fluoro-3-Methylphenyl)-2,4-Dioxobutanoic Acid Inhibitor also contains other interesting chemical elements:

Fluorine (F) 1 atom
Chlorine (Cl) 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-Chloro-6-Fluoro-3-Methylphenyl)-2,4-Dioxobutanoic Acid Inhibitor (pdb code 3sb0). 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-Chloro-6-Fluoro-3-Methylphenyl)-2,4-Dioxobutanoic Acid Inhibitor, PDB code: 3sb0:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in 3sb0

Go back to Magnesium Binding Sites List in 3sb0
Magnesium binding site 1 out of 3 in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 4-(2-Chloro-6-Fluoro-3-Methylphenyl)-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-Chloro-6-Fluoro-3-Methylphenyl)-2,4-Dioxobutanoic Acid Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg801

b:30.1
occ:1.00
 OE2 A:GLU434 2.2 28.0 1.0
OD1 A:ASP462 2.2 29.4 1.0
O A:HOH902 2.2 31.0 1.0
O12 A:I93802 2.2 28.3 1.0
O15 A:I93802 2.3 25.0 1.0
O A:HOH901 2.4 27.7 1.0
C11 A:I93802 2.9 28.9 0.8
C13 A:I93802 2.9 24.9 0.9
CG A:ASP462 3.2 28.2 1.0
CD A:GLU434 3.2 26.5 1.0
CB A:ASP462 3.6 23.9 1.0
OE1 A:GLU434 3.6 25.9 1.0
C10 A:I93802 4.0 26.8 1.0
NH1 A:ARG339 4.0 30.2 1.0
O09 A:I93802 4.1 29.0 0.8
O14 A:I93802 4.2 25.2 0.8
OD2 A:ASP462 4.3 29.0 1.0
NZ A:LYS399 4.3 25.7 1.0
CB A:ALA635 4.3 27.2 1.0
OD1 A:ASP274 4.3 25.7 1.0
CG A:GLU434 4.4 22.7 1.0
N A:ASP462 4.5 25.9 1.0
C08 A:I93802 4.6 29.9 0.9
CA A:ASP462 4.6 23.6 1.0
CB A:GLU434 4.6 21.0 1.0
CE A:MET432 4.7 26.0 1.0
OE1 A:GLU273 4.8 32.0 1.0
CA A:GLY459 4.8 23.5 1.0
CZ A:ARG339 5.0 26.4 1.0
O A:GLY459 5.0 24.1 1.0

Magnesium binding site 2 out of 3 in 3sb0

Go back to Magnesium Binding Sites List in 3sb0
Magnesium binding site 2 out of 3 in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 4-(2-Chloro-6-Fluoro-3-Methylphenyl)-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-Chloro-6-Fluoro-3-Methylphenyl)-2,4-Dioxobutanoic Acid Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg803

b:43.1
occ:1.00
 O A:HOH1258 2.2 34.2 1.0
O A:HOH1260 2.3 40.8 1.0
O A:HOH1257 2.3 35.1 1.0
O A:HOH1279 2.3 39.6 1.0
O A:HOH1254 2.5 37.6 1.0
O A:HOH1287 2.7 52.4 1.0
O A:HOH1068 3.8 35.5 1.0
O A:HOH911 3.9 30.4 1.0
O A:HOH1224 4.1 41.8 1.0
O A:ALA703 4.2 32.4 1.0
OD1 A:ASP65 4.4 39.5 1.0
O A:GLN704 4.5 33.6 1.0
NE2 A:HIS469 4.6 28.1 1.0
C A:GLN704 4.8 30.9 1.0
CG A:GLN61 4.9 27.4 1.0
O A:GLN705 4.9 27.8 1.0
O A:HOH1069 4.9 35.2 1.0
CA A:GLN704 4.9 30.0 1.0
O A:HOH941 4.9 29.8 1.0

Magnesium binding site 3 out of 3 in 3sb0

Go back to Magnesium Binding Sites List in 3sb0
Magnesium binding site 3 out of 3 in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 4-(2-Chloro-6-Fluoro-3-Methylphenyl)-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-Chloro-6-Fluoro-3-Methylphenyl)-2,4-Dioxobutanoic Acid Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg804

b:45.4
occ:1.00
 O A:HOH1298 2.3 40.8 1.0
O A:HOH1294 2.4 42.1 1.0
O A:HOH1300 2.5 46.2 1.0
NE2 A:HIS235 2.5 32.1 1.0
O A:HOH1266 2.5 45.2 1.0
O A:HOH1297 2.8 48.1 1.0
CE1 A:HIS235 3.3 30.1 1.0
CD2 A:HIS235 3.5 30.5 1.0
OD1 A:ASN234 4.2 28.8 1.0
O A:HOH1221 4.2 46.3 1.0
ND1 A:HIS235 4.5 30.6 1.0
CG A:HIS235 4.6 30.4 1.0
OD2 A:ASP559 4.7 46.1 1.0
CB A:ASP559 4.9 33.9 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: Mon Dec 14 08:50:13 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy