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Fluorine 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:

Magnesium (Mg) 3 atoms
Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine 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 Fluorine atom.
In total only one binding site of Fluorine was 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:

Fluorine binding site 1 out of 1 in 3sb0

Go back to Fluorine Binding Sites List in 3sb0
Fluorine binding site 1 out of 1 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 Fluorine with other atoms in the F 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:F802

b:28.3
occ:0.62
 F06 A:I93802 0.0 28.3 0.6
C05 A:I93802 1.4 31.5 0.8
C04 A:I93802 2.4 27.8 0.9
C07 A:I93802 2.4 31.0 0.7
C10 A:I93802 2.8 26.8 1.0
C08 A:I93802 2.9 29.9 0.9
CD1 A:LEU461 2.9 25.6 1.0
OD1 A:ASP633 3.2 40.7 1.0
C03 A:I93802 3.7 30.3 0.9
C16 A:I93802 3.7 29.5 0.9
CG A:ASP633 3.8 33.7 1.0
O09 A:I93802 3.9 29.0 0.8
OD2 A:ASP633 3.9 37.1 1.0
C11 A:I93802 4.0 28.9 0.8
CG A:LEU461 4.2 26.3 1.0
C02 A:I93802 4.2 31.6 0.7
CG2 A:THR636 4.3 32.8 1.0
CB A:LEU461 4.3 23.9 1.0
CB A:ALA635 4.4 27.2 1.0
O14 A:I93802 4.5 25.2 0.8
C13 A:I93802 4.6 24.9 0.9
CB A:MET515 4.6 24.2 1.0
CG2 A:THR517 4.7 28.2 1.0
CG A:MET515 4.8 28.5 1.0
N A:THR636 4.8 28.0 1.0
O A:HOH901 4.8 27.7 1.0
CB A:ASP633 4.9 29.1 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: Wed Jul 31 22:30:57 2024

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