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Chlorine in PDB 5agt: Crystal Structure of the Leurs Editing Domain of Mycobacterium Tuberculosis in Complex with the Adduct (S)-3-(Aminomethyl)-4- Chloro-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 (S)-3-(Aminomethyl)-4- Chloro-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 (S)-3-(Aminomethyl)-4- Chloro-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 (S)-3-(Aminomethyl)-4- Chloro-7-Ethoxybenzo[C][1,2]Oxaborol-1(3H)-Ol-Amp, PDB code: 5agt 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) 19.95 / 1.45
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 43.830, 61.880, 76.880, 90.00, 90.00, 90.00
R / Rfree (%) 18.159 / 21.056

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the Leurs Editing Domain of Mycobacterium Tuberculosis in Complex with the Adduct (S)-3-(Aminomethyl)-4- Chloro-7-Ethoxybenzo[C][1,2]Oxaborol-1(3H)-Ol-Amp (pdb code 5agt). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of the Leurs Editing Domain of Mycobacterium Tuberculosis in Complex with the Adduct (S)-3-(Aminomethyl)-4- Chloro-7-Ethoxybenzo[C][1,2]Oxaborol-1(3H)-Ol-Amp, PDB code: 5agt:

Chlorine binding site 1 out of 1 in 5agt

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the Leurs Editing Domain of Mycobacterium Tuberculosis in Complex with the Adduct (S)-3-(Aminomethyl)-4- Chloro-7-Ethoxybenzo[C][1,2]Oxaborol-1(3H)-Ol-Amp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1514

b:13.2
occ:1.00
 CL A:A2H1514 0.0 13.2 1.0
C13 A:A2H1514 1.8 13.4 1.0
C14 A:A2H1514 2.7 14.0 1.0
C11 A:A2H1514 2.8 11.5 1.0
C10 A:A2H1514 3.3 13.4 1.0
C17 A:A2H1514 3.4 12.3 1.0
OG1 A:THR341 3.6 11.4 1.0
CB A:VAL443 3.7 11.7 1.0
CB A:ARG338 3.7 12.3 1.0
CB A:HIS446 3.8 12.3 1.0
O A:HIS446 3.8 13.3 1.0
C A:HIS446 3.9 12.1 1.0
CG A:ARG338 3.9 12.4 1.0
CG1 A:VAL443 4.0 11.9 1.0
CB A:ASP447 4.0 12.8 1.0
C15 A:A2H1514 4.0 14.6 1.0
CG2 A:THR341 4.0 11.8 1.0
C12 A:A2H1514 4.1 13.0 1.0
N A:ASP447 4.2 12.5 1.0
CB A:THR341 4.2 11.3 1.0
CG2 A:VAL443 4.2 12.0 1.0
N18 A:A2H1514 4.3 14.6 1.0
CA A:HIS446 4.4 11.9 1.0
O A:VAL443 4.4 12.0 1.0
C16 A:A2H1514 4.6 13.9 1.0
CA A:ASP447 4.6 13.1 1.0
O1 A:A2H1514 4.6 12.3 1.0
CA A:VAL443 4.9 11.6 1.0
OD2 A:ASP447 5.0 14.2 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: Sat Jul 12 00:11:40 2025

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