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Bromine 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:

Magnesium (Mg) 3 atoms

Bromine Binding Sites:

The binding sites of Bromine 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 Bromine atom.
In total only one binding site of Bromine was determined in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 4-(2-Bromophenyl)-2,4-Dioxobutanoic Acid Inhibitor, PDB code: 3s9z:

Bromine binding site 1 out of 1 in 3s9z

Go back to Bromine Binding Sites List in 3s9z
Bromine binding site 1 out of 1 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 Bromine with other atoms in the Br 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:Br803

b:29.2
occ:0.34
 BR15 A:I92803 0.0 29.2 0.3
C14 A:I92803 1.9 24.8 0.9
C13 A:I92803 2.9 19.6 0.9
O08 A:I92803 2.9 28.2 0.8
C09 A:I92803 2.9 22.3 1.0
CG1 A:VAL118 3.2 23.2 1.0
C07 A:I92803 3.2 22.2 1.0
CB A:VAL118 3.6 24.7 1.0
NH2 A:ARG339 3.7 18.9 1.0
CE A:MET515 3.7 17.5 1.0
C12 A:I92803 4.2 23.0 0.9
C10 A:I92803 4.2 21.2 0.8
CG2 A:VAL118 4.3 21.6 1.0
C06 A:I92803 4.4 16.4 0.9
CZ3 A:TRP541 4.5 19.9 1.0
OD2 A:ASP271 4.6 21.4 1.0
CE3 A:TRP541 4.6 20.4 1.0
CB A:SER275 4.6 23.1 1.0
C11 A:I92803 4.7 19.3 0.7
CZ A:ARG339 4.7 18.9 1.0
OG A:SER275 4.9 19.9 1.0
OD2 A:ASP633 4.9 29.5 0.4
O A:VAL118 5.0 22.8 1.0
OD2 A:ASP633 5.0 31.7 0.6
CA A:VAL118 5.0 21.9 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: Wed Jul 10 20:19:39 2024

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