Fluorine in PDB 6hez: M Tuberculosis DPRE1 in Complex with BTZ043

All present enzymatic activity of M Tuberculosis DPRE1 in Complex with BTZ043:
1.1.98.3;

The structure of M Tuberculosis DPRE1 in Complex with BTZ043, PDB code: 6hez was solved by K.Futterer, S.M.Batt, G.S.Besra, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.60 / 2.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	78.540, 85.000, 80.500, 90.00, 103.37, 90.00
R / Rfree (%)	20 / 24.8

The binding sites of Fluorine atom in the M Tuberculosis DPRE1 in Complex with BTZ043 (pdb code 6hez). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the M Tuberculosis DPRE1 in Complex with BTZ043, PDB code: 6hez:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the M Tuberculosis DPRE1 in Complex with BTZ043


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of M Tuberculosis DPRE1 in Complex with BTZ043 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:48.5 occ:1.00 FAG A:0SK501 0.0 48.5 1.0 CBG A:0SK501 1.3 50.1 1.0 FAH A:0SK501 2.1 54.2 1.0 FAF A:0SK501 2.2 52.8 1.0 CAW A:0SK501 2.3 49.8 1.0 CAK A:0SK501 2.8 46.2 1.0 C A:GLY133 3.1 32.5 1.0 O A:GLY133 3.3 31.1 1.0 N A:LYS134 3.4 33.3 1.0 CA A:GLY133 3.4 31.4 1.0 CAJ A:0SK501 3.4 48.0 1.0 CD2 A:HIS132 3.9 31.4 1.0 CA A:LYS134 3.9 36.4 1.0 CD A:LYS367 4.1 38.4 1.0 CBA A:0SK501 4.2 49.0 1.0 CG A:LYS134 4.2 41.5 1.0 N A:GLY133 4.2 32.1 1.0 O4 A:FAD502 4.4 38.1 1.0 CAX A:0SK501 4.6 51.1 1.0 CB A:LYS134 4.6 38.0 1.0 NE2 A:HIS132 4.6 33.2 1.0 C A:HIS132 4.7 31.2 1.0 O A:HIS132 4.7 31.4 1.0 CBB A:0SK501 4.9 50.4 1.0 CE1 A:PHE369 4.9 30.7 1.0 CG A:HIS132 4.9 31.1 1.0 OAD A:0SK501 5.0 55.7 1.0

Fluorine binding site 2 out of 6 in the M Tuberculosis DPRE1 in Complex with BTZ043


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of M Tuberculosis DPRE1 in Complex with BTZ043 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:54.2 occ:1.00 FAH A:0SK501 0.0 54.2 1.0 CBG A:0SK501 1.3 50.1 1.0 FAG A:0SK501 2.1 48.5 1.0 FAF A:0SK501 2.2 52.8 1.0 CAW A:0SK501 2.3 49.8 1.0 CAK A:0SK501 3.0 46.2 1.0 CAJ A:0SK501 3.3 48.0 1.0 CB A:LYS367 3.5 40.9 1.0 CD A:LYS367 3.6 38.4 1.0 CB A:SER228 3.9 39.8 1.0 CG1 A:VAL365 4.0 41.8 1.0 CG A:LYS367 4.0 40.4 1.0 CG A:LYS134 4.1 41.5 1.0 CA A:LYS134 4.3 36.4 1.0 CBA A:0SK501 4.3 49.0 1.0 O A:GLY133 4.5 31.1 1.0 CAX A:0SK501 4.5 51.1 1.0 N A:LYS134 4.5 33.3 1.0 C A:GLY133 4.5 32.5 1.0 O A:SER227 4.6 36.0 1.0 O A:PHE366 4.7 40.3 1.0 CB A:LYS134 4.8 38.0 1.0 CA A:LYS367 4.9 40.8 1.0 CA A:SER228 4.9 39.4 1.0 OG A:SER228 4.9 43.6 1.0 CBB A:0SK501 4.9 50.4 1.0 CE A:LYS367 5.0 39.7 1.0 OD1 A:ASN385 5.0 43.1 1.0

Fluorine binding site 3 out of 6 in the M Tuberculosis DPRE1 in Complex with BTZ043


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of M Tuberculosis DPRE1 in Complex with BTZ043 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:52.8 occ:1.00 FAF A:0SK501 0.0 52.8 1.0 CBG A:0SK501 1.3 50.1 1.0 FAH A:0SK501 2.2 54.2 1.0 FAG A:0SK501 2.2 48.5 1.0 CAW A:0SK501 2.3 49.8 1.0 CAJ A:0SK501 2.6 48.0 1.0 OD1 A:ASN385 3.4 43.1 1.0 CAK A:0SK501 3.6 46.2 1.0 CD2 A:HIS132 3.7 31.4 1.0 CE1 A:PHE369 3.8 30.7 1.0 CAX A:0SK501 4.0 51.1 1.0 CD A:LYS367 4.0 38.4 1.0 NE2 A:HIS132 4.0 33.2 1.0 CB A:LYS367 4.1 40.9 1.0 CZ A:PHE369 4.2 31.6 1.0 CG A:LYS367 4.3 40.4 1.0 CG A:ASN385 4.3 37.0 1.0 CBA A:0SK501 4.7 49.0 1.0 O A:GLY133 4.7 31.1 1.0 CBB A:0SK501 4.8 50.4 1.0 NE2 A:GLN336 4.9 35.4 1.0 NBE A:0SK501 4.9 57.2 1.0 CG A:HIS132 4.9 31.1 1.0 C A:GLY133 4.9 32.5 1.0 CG1 A:VAL365 4.9 41.8 1.0 CD1 A:PHE369 4.9 33.0 1.0 SG A:CYS387 5.0 48.6 1.0

Fluorine binding site 4 out of 6 in the M Tuberculosis DPRE1 in Complex with BTZ043


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of M Tuberculosis DPRE1 in Complex with BTZ043 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:59.4 occ:1.00 FAG B:0SK501 0.0 59.4 1.0 CBG B:0SK501 1.3 58.2 1.0 FAH B:0SK501 2.1 56.5 1.0 FAF B:0SK501 2.1 58.5 1.0 CAW B:0SK501 2.3 59.5 1.0 CAK B:0SK501 2.9 61.9 1.0 O B:GLY133 3.1 36.4 1.0 C B:GLY133 3.1 39.0 1.0 CD2 B:HIS132 3.3 41.1 1.0 CAJ B:0SK501 3.4 61.0 1.0 N B:LYS134 3.6 40.0 1.0 CA B:GLY133 3.6 38.4 1.0 O B:HOH633 3.9 45.6 1.0 NE2 B:HIS132 4.0 43.7 1.0 CD B:LYS367 4.1 45.1 1.0 N B:GLY133 4.1 37.9 1.0 CA B:LYS134 4.1 42.5 1.0 CBA B:0SK501 4.2 66.6 1.0 O B:HIS132 4.2 37.7 1.0 O4 B:FAD502 4.2 45.3 1.0 C B:HIS132 4.3 37.3 1.0 CG B:HIS132 4.4 39.5 1.0 CAX B:0SK501 4.5 66.5 1.0 CG B:LYS134 4.7 52.5 1.0 CBB B:0SK501 4.9 67.7 1.0 CE1 B:PHE369 4.9 36.5 1.0 OAD B:0SK501 4.9 65.7 1.0 N3 B:FAD502 5.0 43.2 1.0 CB B:HIS132 5.0 37.4 1.0

Fluorine binding site 5 out of 6 in the M Tuberculosis DPRE1 in Complex with BTZ043


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of M Tuberculosis DPRE1 in Complex with BTZ043 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:56.5 occ:1.00 FAH B:0SK501 0.0 56.5 1.0 CBG B:0SK501 1.3 58.2 1.0 FAG B:0SK501 2.1 59.4 1.0 FAF B:0SK501 2.2 58.5 1.0 CAW B:0SK501 2.3 59.5 1.0 CAK B:0SK501 2.8 61.9 1.0 CD B:LYS367 3.4 45.1 1.0 CAJ B:0SK501 3.4 61.0 1.0 CB B:LYS367 3.8 48.8 1.0 CB B:SER228 3.9 50.3 1.0 CG B:LYS134 3.9 52.5 1.0 CA B:LYS134 4.0 42.5 1.0 CG B:LYS367 4.1 46.3 1.0 CBA B:0SK501 4.2 66.6 1.0 O B:GLY133 4.2 36.4 1.0 CG1 B:VAL365 4.2 57.0 1.0 N B:LYS134 4.2 40.0 1.0 C B:GLY133 4.3 39.0 1.0 CAX B:0SK501 4.6 66.5 1.0 CB B:LYS134 4.6 46.6 1.0 CE B:LYS367 4.6 44.6 1.0 O B:SER227 4.6 46.7 1.0 OG B:SER228 4.8 54.1 1.0 OAD B:0SK501 4.8 65.7 1.0 CBB B:0SK501 4.9 67.7 1.0 O B:HOH633 4.9 45.6 1.0 CA B:SER228 4.9 51.4 1.0

Fluorine binding site 6 out of 6 in the M Tuberculosis DPRE1 in Complex with BTZ043


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of M Tuberculosis DPRE1 in Complex with BTZ043 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:58.5 occ:1.00 FAF B:0SK501 0.0 58.5 1.0 CBG B:0SK501 1.3 58.2 1.0 FAG B:0SK501 2.1 59.4 1.0 FAH B:0SK501 2.2 56.5 1.0 CAW B:0SK501 2.3 59.5 1.0 CAJ B:0SK501 2.7 61.0 1.0 CD B:LYS367 3.5 45.1 1.0 CAK B:0SK501 3.6 61.9 1.0 CD2 B:HIS132 3.6 41.1 1.0 OD1 B:ASN385 3.6 54.5 1.0 CB B:LYS367 3.8 48.8 1.0 NE2 B:HIS132 3.9 43.7 1.0 CE1 B:PHE369 3.9 36.5 1.0 CG B:LYS367 3.9 46.3 1.0 CAX B:0SK501 4.1 66.5 1.0 CG B:ASN385 4.4 51.9 1.0 O B:GLY133 4.5 36.4 1.0 CZ B:PHE369 4.5 36.0 1.0 CBA B:0SK501 4.7 66.6 1.0 NE2 B:GLN336 4.8 49.5 1.0 CE B:LYS367 4.9 44.6 1.0 CG B:HIS132 4.9 39.5 1.0 CD1 B:PHE369 4.9 37.8 1.0 CBB B:0SK501 4.9 67.7 1.0 C B:GLY133 4.9 39.0 1.0 NBE B:0SK501 5.0 72.2 1.0 CB B:ASN385 5.0 50.2 1.0

A.Richter, I.Rudolph, U.Mollmann, K.Voigt, C.W.Chung, O.M.P.Singh, M.Rees, A.Mendoza-Losana, R.Bates, L.Ballell, S.Batt, N.Veerapen, K.Futterer, G.Besra, P.Imming, A.Argyrou. Novel Insight Into the Reaction of Nitro, Nitroso and Hydroxylamino Benzothiazinones and of Benzoxacinones with Mycobacterium Tuberculosis DPRE1. Sci Rep V. 8 13473 2018.
ISSN: ESSN 2045-2322
PubMed: 30194385
DOI: 10.1038/S41598-018-31316-6