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Bromine in PDB 5ags: Crystal Structure of the Leurs Editing Domain of Mycobacterium Tuberculosis in Complex with the Adduct 3-(Aminomethyl)-4-Bromo-7- Ethoxybenzo[C][1,2]Oxaborol-1(3H)-Ol-Amp

Enzymatic activity of Crystal Structure of the Leurs Editing Domain of Mycobacterium Tuberculosis in Complex with the Adduct 3-(Aminomethyl)-4-Bromo-7- Ethoxybenzo[C][1,2]Oxaborol-1(3H)-Ol-Amp

All present enzymatic activity of Crystal Structure of the Leurs Editing Domain of Mycobacterium Tuberculosis in Complex with the Adduct 3-(Aminomethyl)-4-Bromo-7- Ethoxybenzo[C][1,2]Oxaborol-1(3H)-Ol-Amp:
6.1.1.4;

Protein crystallography data

The structure of Crystal Structure of the Leurs Editing Domain of Mycobacterium Tuberculosis in Complex with the Adduct 3-(Aminomethyl)-4-Bromo-7- Ethoxybenzo[C][1,2]Oxaborol-1(3H)-Ol-Amp, PDB code: 5ags was solved by A.Palencia, X.Li, M.R.K.Alley, C.Ding, E.E.Easom, V.Hernandez, M.Meewan, M.Mohan, F.L.Rock, S.G.Franzblau, Y.Wang, A.J.Lenaerts, T.Parish, C.B.Cooper, M.G.Waters, Z.Ma, A.Mendoza, D.Barros, S.Cusack, J.J.Plattner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.69 / 1.47
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 44.750, 62.160, 76.990, 90.00, 90.00, 90.00
R / Rfree (%) 18.3 / 20.6

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of the Leurs Editing Domain of Mycobacterium Tuberculosis in Complex with the Adduct 3-(Aminomethyl)-4-Bromo-7- Ethoxybenzo[C][1,2]Oxaborol-1(3H)-Ol-Amp (pdb code 5ags). 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 the Leurs Editing Domain of Mycobacterium Tuberculosis in Complex with the Adduct 3-(Aminomethyl)-4-Bromo-7- Ethoxybenzo[C][1,2]Oxaborol-1(3H)-Ol-Amp, PDB code: 5ags:

Bromine binding site 1 out of 1 in 5ags

Go back to Bromine Binding Sites List in 5ags
Bromine binding site 1 out of 1 in the Crystal Structure of the Leurs Editing Domain of Mycobacterium Tuberculosis in Complex with the Adduct 3-(Aminomethyl)-4-Bromo-7- Ethoxybenzo[C][1,2]Oxaborol-1(3H)-Ol-Amp


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 the Leurs Editing Domain of Mycobacterium Tuberculosis in Complex with the Adduct 3-(Aminomethyl)-4-Bromo-7- Ethoxybenzo[C][1,2]Oxaborol-1(3H)-Ol-Amp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1514

b:11.1
occ:1.00
 BR A:38Y1514 0.0 11.1 1.0
C13 A:38Y1514 1.9 9.0 1.0
C11 A:38Y1514 2.9 7.5 1.0
C14 A:38Y1514 2.9 10.0 1.0
C10 A:38Y1514 3.3 7.4 1.0
OG1 A:THR341 3.6 6.8 1.0
C33 A:38Y1514 3.6 7.3 1.0
CB A:VAL443 3.7 6.1 1.0
CB A:ARG338 3.7 7.1 1.0
CB A:HIS446 3.8 8.4 1.0
O A:HIS446 3.8 9.1 1.0
C A:HIS446 3.8 8.4 1.0
CG1 A:VAL443 3.9 7.3 1.0
CG2 A:THR341 3.9 8.9 1.0
CG A:ARG338 4.0 7.9 1.0
CB A:ASP447 4.0 8.3 1.0
C15 A:38Y1514 4.2 8.4 1.0
N A:ASP447 4.2 8.1 1.0
CB A:THR341 4.2 7.0 1.0
CG2 A:VAL443 4.2 8.4 1.0
C12 A:38Y1514 4.2 7.3 1.0
CA A:HIS446 4.3 8.2 1.0
O A:VAL443 4.4 8.4 1.0
N34 A:38Y1514 4.5 8.3 1.0
CA A:ASP447 4.6 8.6 1.0
O1 A:38Y1514 4.7 7.5 1.0
C16 A:38Y1514 4.7 8.6 1.0
NH1 A:ARG338 4.9 10.0 1.0
CA A:VAL443 5.0 7.5 1.0
O A:ARG338 5.0 8.9 1.0
N A:HIS446 5.0 8.8 1.0

Reference:

A.Palencia, X.Li, W.Bu, W.Choi, C.Z.Ding, E.E.Easom, L.Feng, V.Hernandez, P.Houston, L.Liu, M.Meewan, M.Mohan, F.L.Rock, H.Sexton, S.Zhang, Y.Zhou, B.Wan, Y.Wang, S.G.Franzblau, L.Woolhiser, V.Gruppo, A.J.Lenaerts, T.O'malley, T.Parish, C.B.Cooper, M.G.Waters, Z.Ma, T.R.Ioerger, J.C.Sacchettini, J.Rullas, I.Angulo-Barturen, E.Perez-Herran, A.Mendoza, D.Barros, S.Cusack, J.J.Plattner, M.R.K.Alley. Discovery of Novel Oral Protein Synthesis Inhibitors of Mycobacterium Tuberculosis That Target Leucyl-Trna Synthetase. Antimicrob.Agents Chemother. V. 60 6271 2016.
ISSN: ISSN 0066-4804
PubMed: 27503647
DOI: 10.1128/AAC.01339-16
Page generated: Wed Jul 10 23:13:47 2024

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