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Bromine in PDB 6bu1: Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-Br-3-Oh-Phenyldiketoacid

Enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-Br-3-Oh-Phenyldiketoacid

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-Br-3-Oh-Phenyldiketoacid:
2.3.3.9;

Protein crystallography data

The structure of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-Br-3-Oh-Phenyldiketoacid, PDB code: 6bu1 was solved by I.V.Krieger, J.C.Sacchettini, Tb Structural Genomics Consortium (Tbsgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.08 / 1.58
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 79.538, 79.538, 226.160, 90.00, 90.00, 90.00
R / Rfree (%) 18.9 / 22.8

Other elements in 6bu1:

The structure of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-Br-3-Oh-Phenyldiketoacid also contains other interesting chemical elements:

Magnesium (Mg) 4 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-Br-3-Oh-Phenyldiketoacid (pdb code 6bu1). 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 2-Br-3-Oh-Phenyldiketoacid, PDB code: 6bu1:

Bromine binding site 1 out of 1 in 6bu1

Go back to Bromine Binding Sites List in 6bu1
Bromine binding site 1 out of 1 in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-Br-3-Oh-Phenyldiketoacid


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 2-Br-3-Oh-Phenyldiketoacid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br805

b:42.1
occ:1.00
 BR16 A:E9S805 0.0 42.1 1.0
C15 A:E9S805 1.9 31.0 1.0
C13 A:E9S805 2.9 30.7 1.0
C09 A:E9S805 2.9 30.4 1.0
O08 A:E9S805 3.0 31.4 1.0
O14 A:E9S805 3.0 36.0 1.0
C07 A:E9S805 3.1 29.6 1.0
CG1 A:VAL118 3.4 26.0 1.0
O A:HOH1352 3.4 34.8 1.0
NH2 A:ARG339 3.6 24.0 1.0
OD2 A:ASP633 3.7 27.1 0.6
CE A:MET515 3.8 25.2 1.0
CB A:VAL118 3.8 27.2 1.0
C12 A:E9S805 4.2 29.5 1.0
C10 A:E9S805 4.2 29.8 1.0
C06 A:E9S805 4.3 25.2 1.0
OD2 A:ASP271 4.4 24.6 1.0
CZ3 A:TRP541 4.4 26.8 1.0
CG2 A:VAL118 4.5 24.9 1.0
CB A:SER275 4.5 22.5 1.0
CE3 A:TRP541 4.5 27.1 1.0
CZ A:ARG339 4.6 24.0 1.0
OG A:SER275 4.6 27.2 1.0
C11 A:E9S805 4.7 29.6 1.0
CG A:ASP633 4.8 26.4 0.6
OD2 A:ASP633 4.9 27.2 0.4
NH1 A:ARG339 5.0 22.0 1.0

Reference:

J.F.Ellenbarger, I.V.Krieger, H.L.Huang, S.Gomez-Coca, T.R.Ioerger, J.C.Sacchettini, S.E.Wheeler, K.R.Dunbar. Anion-Pi Interactions in Computer-Aided Drug Design: Modeling the Inhibition of Malate Synthase By Phenyl-Diketo Acids. J Chem Inf Model V. 58 2085 2018.
ISSN: ESSN 1549-960X
PubMed: 30137983
DOI: 10.1021/ACS.JCIM.8B00417
Page generated: Thu Jul 11 01:30:56 2024

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