Atomistry » Magnesium » PDB 3s99-3si8 » 3sad
Atomistry »
  Magnesium »
    PDB 3s99-3si8 »
      3sad »

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

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

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 4-(2-Mehtylphenyl)-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-Mehtylphenyl)-2,4-Dioxobutanoic Acid Inhibitor, PDB code: 3sad 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) 44.13 / 1.82
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 77.737, 77.737, 221.986, 90.00, 90.00, 90.00
R / Rfree (%) 17 / 22

Magnesium Binding Sites:

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

Magnesium binding site 1 out of 3 in 3sad

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

b:14.8
occ:1.00
 OD1 A:ASP462 2.1 11.2 1.0
O11 A:040802 2.2 13.2 1.0
OE2 A:GLU434 2.2 11.8 1.0
O A:HOH1428 2.2 12.4 1.0
O09 A:040802 2.3 14.7 1.0
O A:HOH1427 2.3 14.6 1.0
C07 A:040802 2.8 15.2 1.0
C08 A:040802 3.0 13.8 1.0
CG A:ASP462 3.1 12.8 1.0
CD A:GLU434 3.1 10.8 1.0
CB A:ASP462 3.5 14.6 1.0
OE1 A:GLU434 3.5 12.4 1.0
NH1 A:ARG339 3.9 9.8 1.0
NZ A:LYS399 4.0 11.9 1.0
C06 A:040802 4.1 13.8 1.0
O10 A:040802 4.1 12.0 1.0
OD1 A:ASP274 4.2 16.4 1.0
O05 A:040802 4.2 13.7 1.0
OD2 A:ASP462 4.2 13.4 1.0
CB A:ALA635 4.3 14.7 1.0
CG A:GLU434 4.4 11.6 1.0
OE1 A:GLU273 4.5 13.1 1.0
N A:ASP462 4.5 12.5 1.0
CA A:ASP462 4.6 11.2 1.0
C04 A:040802 4.6 17.4 1.0
CB A:GLU434 4.7 8.1 1.0
CE A:MET432 4.8 13.3 1.0
CZ A:ARG339 4.9 13.0 1.0
CG A:ASP274 4.9 15.6 1.0
CA A:GLY459 5.0 11.9 1.0

Magnesium binding site 2 out of 3 in 3sad

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

b:31.8
occ:1.00
 NE2 A:HIS235 2.3 17.4 1.0
O A:HOH1429 2.4 27.4 1.0
O A:HOH1431 2.4 31.4 1.0
O A:HOH1433 2.4 37.9 1.0
O A:HOH1432 2.4 31.6 1.0
O A:HOH1430 2.5 26.5 1.0
CD2 A:HIS235 3.2 21.7 1.0
CE1 A:HIS235 3.3 17.5 1.0
OD2 A:ASP559 4.3 20.0 1.0
OD1 A:ASN234 4.3 13.3 1.0
O A:HOH1200 4.3 30.1 1.0
CG A:HIS235 4.4 17.4 1.0
ND1 A:HIS235 4.4 16.0 1.0
CB A:ASP559 4.6 20.5 1.0
O A:HOH1251 4.6 37.7 1.0
CG A:ASP559 4.8 24.6 1.0
O A:HOH1285 4.8 40.0 1.0
O A:HOH989 4.9 23.3 1.0

Magnesium binding site 3 out of 3 in 3sad

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

b:36.1
occ:1.00
 O A:HOH1439 2.5 37.4 1.0
O A:HOH1218 2.5 27.7 1.0
O A:HOH1438 2.5 29.5 1.0
O A:HOH1440 2.5 37.4 1.0
O A:HOH1470 2.6 31.6 1.0
O A:HOH1346 2.7 40.0 1.0
O A:HOH1486 4.1 25.4 1.0
OD1 A:ASP65 4.2 19.3 1.0
NH1 A:ARG69 4.2 32.1 1.0
O A:HOH1197 4.4 26.3 1.0
O A:HOH1215 4.4 23.4 1.0
OE1 A:GLN704 4.5 34.4 1.0
O A:HOH1358 4.5 30.1 1.0
NE2 A:GLN704 4.7 30.0 1.0
NH2 A:ARG69 4.8 37.1 1.0
O A:HOH1475 4.8 30.9 1.0
CZ A:ARG69 4.9 34.7 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

Mg in 3CB3
Mg in 3CC6
Mg in 3C9U
Mg in 3CBT
Mg in 3CBQ
Mg in 3CBG
Mg in 3CBE
Mg in 3C9T
Mg in 3CB9
Mg in 3CAW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy