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: Sun Dec 13 12:53:17 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy