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Fluorine in PDB 6hf3: M Tuberculosis DPRE1 in Complex with A Covalently Bound Nitrobenzothiazinone

Enzymatic activity of M Tuberculosis DPRE1 in Complex with A Covalently Bound Nitrobenzothiazinone

All present enzymatic activity of M Tuberculosis DPRE1 in Complex with A Covalently Bound Nitrobenzothiazinone:
1.1.98.3;

Protein crystallography data

The structure of M Tuberculosis DPRE1 in Complex with A Covalently Bound Nitrobenzothiazinone, PDB code: 6hf3 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) 76.11 / 2.20
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 78.230, 84.110, 80.770, 90.00, 103.36, 90.00
R / Rfree (%) 20.6 / 23.8

Fluorine Binding Sites:

The binding sites of Fluorine atom in the M Tuberculosis DPRE1 in Complex with A Covalently Bound Nitrobenzothiazinone (pdb code 6hf3). 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 A Covalently Bound Nitrobenzothiazinone, PDB code: 6hf3:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 6hf3

Go back to Fluorine Binding Sites List in 6hf3
Fluorine binding site 1 out of 6 in the M Tuberculosis DPRE1 in Complex with A Covalently Bound Nitrobenzothiazinone


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 A Covalently Bound Nitrobenzothiazinone within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:75.8
occ:1.00
 FAG A:26J501 0.0 75.8 1.0
CBG A:26J501 1.3 76.3 1.0
FAH A:26J501 2.1 77.0 1.0
FAF A:26J501 2.2 76.2 1.0
CAW A:26J501 2.3 76.5 1.0
CAK A:26J501 2.9 76.9 1.0
C A:GLY133 3.2 35.6 1.0
O A:GLY133 3.3 35.6 1.0
CAJ A:26J501 3.4 76.5 1.0
O A:HOH613 3.4 65.2 1.0
CD2 A:HIS132 3.6 33.4 1.0
CA A:GLY133 3.6 35.0 1.0
N A:LYS134 3.7 49.2 1.0
O4 A:FAD502 4.2 39.0 1.0
N A:GLY133 4.2 34.6 1.0
CBA A:26J501 4.2 77.4 1.0
CD A:LYS367 4.2 44.3 1.0
NE2 A:HIS132 4.2 33.6 1.0
CA A:LYS134 4.2 50.0 1.0
O A:HIS132 4.5 33.0 1.0
C A:HIS132 4.5 32.9 1.0
CAX A:26J501 4.6 77.0 1.0
CG A:HIS132 4.7 33.1 1.0
CG A:LYS134 4.8 51.0 1.0
CBB A:26J501 4.9 77.4 1.0

Fluorine binding site 2 out of 6 in 6hf3

Go back to Fluorine Binding Sites List in 6hf3
Fluorine binding site 2 out of 6 in the M Tuberculosis DPRE1 in Complex with A Covalently Bound Nitrobenzothiazinone


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 A Covalently Bound Nitrobenzothiazinone within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:77.0
occ:1.00
 FAH A:26J501 0.0 77.0 1.0
CBG A:26J501 1.3 76.3 1.0
FAG A:26J501 2.1 75.8 1.0
FAF A:26J501 2.1 76.2 1.0
CAW A:26J501 2.3 76.5 1.0
CAK A:26J501 2.8 76.9 1.0
CAJ A:26J501 3.4 76.5 1.0
CB A:LYS367 3.7 45.3 1.0
CG1 A:VAL365 3.8 48.9 1.0
CD A:LYS367 3.8 44.3 1.0
CB A:SER228 3.8 44.3 1.0
CBA A:26J501 4.1 77.4 1.0
CG A:LYS367 4.3 44.9 1.0
CG A:LYS134 4.5 51.0 1.0
CA A:LYS134 4.5 50.0 1.0
CAX A:26J501 4.6 77.0 1.0
O A:GLY133 4.6 35.6 1.0
N A:LYS134 4.6 49.2 1.0
C A:GLY133 4.7 35.6 1.0
O A:PHE366 4.8 43.9 1.0
OG A:SER228 4.8 45.0 1.0
O A:SER227 4.8 39.4 1.0
CBB A:26J501 4.9 77.4 1.0
O A:HOH613 4.9 65.2 1.0
CA A:SER228 4.9 45.1 1.0
OAD A:26J501 5.0 78.0 1.0

Fluorine binding site 3 out of 6 in 6hf3

Go back to Fluorine Binding Sites List in 6hf3
Fluorine binding site 3 out of 6 in the M Tuberculosis DPRE1 in Complex with A Covalently Bound Nitrobenzothiazinone


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 A Covalently Bound Nitrobenzothiazinone within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:76.2
occ:1.00
 FAF A:26J501 0.0 76.2 1.0
CBG A:26J501 1.3 76.3 1.0
FAH A:26J501 2.1 77.0 1.0
FAG A:26J501 2.2 75.8 1.0
CAW A:26J501 2.3 76.5 1.0
CAJ A:26J501 2.7 76.5 1.0
ND2 A:ASN385 3.3 39.5 1.0
CAK A:26J501 3.6 76.9 1.0
CD2 A:HIS132 3.7 33.4 1.0
CB A:LYS367 3.9 45.3 1.0
NE2 A:HIS132 3.9 33.6 1.0
CD A:LYS367 3.9 44.3 1.0
CE1 A:PHE369 4.0 35.9 1.0
CAX A:26J501 4.1 77.0 1.0
CG A:ASN385 4.3 39.3 1.0
CG A:LYS367 4.3 44.9 1.0
CZ A:PHE369 4.4 35.7 1.0
CG1 A:VAL365 4.7 48.9 1.0
NE2 A:GLN336 4.7 37.7 1.0
CBA A:26J501 4.7 77.4 1.0
O A:GLY133 4.8 35.6 1.0
OD1 A:ASN385 4.8 39.0 1.0
CBB A:26J501 4.9 77.4 1.0
NBE A:26J501 4.9 77.2 1.0
CG A:HIS132 5.0 33.1 1.0

Fluorine binding site 4 out of 6 in 6hf3

Go back to Fluorine Binding Sites List in 6hf3
Fluorine binding site 4 out of 6 in the M Tuberculosis DPRE1 in Complex with A Covalently Bound Nitrobenzothiazinone


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 A Covalently Bound Nitrobenzothiazinone within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:98.9
occ:1.00
 FAG B:26J501 0.0 98.9 1.0
CBG B:26J501 1.3 99.6 1.0
FAF B:26J501 2.1 99.4 1.0
FAH B:26J501 2.2 0.2 1.0
CAW B:26J501 2.3 0.3 1.0
CAK B:26J501 2.8 0.8 1.0
O B:GLY133 3.1 43.4 1.0
C B:GLY133 3.1 43.4 1.0
CAJ B:26J501 3.4 0.8 1.0
N B:LYS134 3.5 47.0 1.0
CD2 B:HIS132 3.7 37.4 1.0
CA B:GLY133 3.7 43.1 1.0
O B:HOH626 3.7 60.7 1.0
CA B:LYS134 3.9 47.7 1.0
CD B:LYS367 3.9 47.6 1.0
CBA B:26J501 4.1 0.8 1.0
NE2 B:HIS132 4.3 38.1 1.0
N B:GLY133 4.3 42.6 1.0
CG B:LYS134 4.4 49.3 1.0
O4 B:FAD502 4.5 45.3 1.0
CAX B:26J501 4.6 0.7 1.0
O B:HIS132 4.6 36.8 1.0
CB B:LYS134 4.7 48.6 1.0
C B:HIS132 4.7 36.3 1.0
CG B:LYS367 4.7 48.1 1.0
CB B:LYS367 4.8 49.0 1.0
CBB B:26J501 4.9 0.2 1.0
CG B:HIS132 4.9 36.9 1.0
CE B:LYS367 4.9 47.2 1.0
OAD B:26J501 4.9 0.1 1.0

Fluorine binding site 5 out of 6 in 6hf3

Go back to Fluorine Binding Sites List in 6hf3
Fluorine binding site 5 out of 6 in the M Tuberculosis DPRE1 in Complex with A Covalently Bound Nitrobenzothiazinone


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 A Covalently Bound Nitrobenzothiazinone within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:0.2
occ:1.00
 FAH B:26J501 0.0 0.2 1.0
CBG B:26J501 1.3 99.6 1.0
FAF B:26J501 2.2 99.4 1.0
FAG B:26J501 2.2 98.9 1.0
CAW B:26J501 2.3 0.3 1.0
CAK B:26J501 2.9 0.8 1.0
CB B:LYS367 3.4 49.0 1.0
CD B:LYS367 3.4 47.6 1.0
CAJ B:26J501 3.4 0.8 1.0
CG1 B:VAL365 3.8 51.5 1.0
CB B:SER228 3.8 46.5 1.0
CG B:LYS367 3.9 48.1 1.0
CBA B:26J501 4.2 0.8 1.0
CG B:LYS134 4.4 49.3 1.0
CA B:LYS134 4.5 47.7 1.0
CAX B:26J501 4.6 0.7 1.0
O B:GLY133 4.6 43.4 1.0
O B:SER227 4.6 45.4 1.0
CA B:LYS367 4.7 50.0 1.0
O B:PHE366 4.7 54.8 1.0
N B:LYS134 4.8 47.0 1.0
CE B:LYS367 4.8 47.2 1.0
CA B:SER228 4.8 47.0 1.0
C B:GLY133 4.8 43.4 1.0
ND2 B:ASN385 4.8 49.0 1.0
OG B:SER228 4.8 47.3 1.0
CBB B:26J501 4.9 0.2 1.0
C B:PHE366 4.9 54.7 1.0
N B:LYS367 4.9 50.9 1.0
CB B:LYS134 5.0 48.6 1.0

Fluorine binding site 6 out of 6 in 6hf3

Go back to Fluorine Binding Sites List in 6hf3
Fluorine binding site 6 out of 6 in the M Tuberculosis DPRE1 in Complex with A Covalently Bound Nitrobenzothiazinone


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 A Covalently Bound Nitrobenzothiazinone within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:99.4
occ:1.00
 FAF B:26J501 0.0 99.4 1.0
CBG B:26J501 1.3 99.6 1.0
FAG B:26J501 2.1 98.9 1.0
FAH B:26J501 2.2 0.2 1.0
CAW B:26J501 2.3 0.3 1.0
CAJ B:26J501 2.7 0.8 1.0
ND2 B:ASN385 3.3 49.0 1.0
CAK B:26J501 3.6 0.8 1.0
CD2 B:HIS132 3.6 37.4 1.0
CB B:LYS367 3.6 49.0 1.0
CD B:LYS367 3.7 47.6 1.0
NE2 B:HIS132 3.7 38.1 1.0
CG B:LYS367 3.8 48.1 1.0
CE1 B:PHE369 3.8 39.8 1.0
CAX B:26J501 4.1 0.7 1.0
CG B:ASN385 4.3 48.9 1.0
CZ B:PHE369 4.3 40.1 1.0
O B:GLY133 4.4 43.4 1.0
CBA B:26J501 4.7 0.8 1.0
NE2 B:GLN336 4.7 49.9 1.0
CD1 B:PHE369 4.8 39.9 1.0
CG B:HIS132 4.9 36.9 1.0
C B:GLY133 4.9 43.4 1.0
CBB B:26J501 4.9 0.2 1.0
NBE B:26J501 4.9 0.3 1.0
CE1 B:HIS132 5.0 38.1 1.0
CB B:ASN385 5.0 49.0 1.0

Reference:

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
Page generated: Thu Aug 1 21:06:23 2024

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