Atomistry » Fluorine » PDB 6hay-6hmo » 6hf0
Atomistry »
  Fluorine »
    PDB 6hay-6hmo »
      6hf0 »

Fluorine in PDB 6hf0: M. Tuberculosis DPRE1 Covalently Bound to A Nitrobenzoxacinone.

Enzymatic activity of M. Tuberculosis DPRE1 Covalently Bound to A Nitrobenzoxacinone.

All present enzymatic activity of M. Tuberculosis DPRE1 Covalently Bound to A Nitrobenzoxacinone.:
1.1.98.3;

Protein crystallography data

The structure of M. Tuberculosis DPRE1 Covalently Bound to A Nitrobenzoxacinone., PDB code: 6hf0 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) 78.29 / 2.38
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 78.640, 85.410, 80.410, 90.00, 103.20, 90.00
R / Rfree (%) 21.2 / 24.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the M. Tuberculosis DPRE1 Covalently Bound to A Nitrobenzoxacinone. (pdb code 6hf0). 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 Covalently Bound to A Nitrobenzoxacinone., PDB code: 6hf0:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 6hf0

Go back to Fluorine Binding Sites List in 6hf0
Fluorine binding site 1 out of 6 in the M. Tuberculosis DPRE1 Covalently Bound to A Nitrobenzoxacinone.


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 Covalently Bound to A Nitrobenzoxacinone. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:68.0
occ:1.00
 F28 A:G1H901 0.0 68.0 1.0
C7 A:G1H901 1.3 68.2 1.0
F29 A:G1H901 2.1 64.0 1.0
F27 A:G1H901 2.2 69.2 1.0
C6 A:G1H901 2.3 68.3 1.0
C5 A:G1H901 2.9 61.0 1.0
C A:GLY133 3.2 50.3 1.0
CD2 A:HIS132 3.3 53.9 1.0
O A:GLY133 3.3 46.3 1.0
C1 A:G1H901 3.5 62.8 1.0
CA A:GLY133 3.5 49.3 1.0
N A:LYS134 3.7 56.7 1.0
NE2 A:HIS132 4.0 51.0 1.0
CD A:LYS367 4.0 54.5 1.0
N A:GLY133 4.1 48.0 1.0
C4 A:G1H901 4.2 71.3 1.0
CA A:LYS134 4.2 56.6 1.0
CG A:HIS132 4.4 45.9 1.0
O4 A:FAD900 4.5 47.2 1.0
C A:HIS132 4.5 41.0 1.0
O A:HIS132 4.6 42.0 1.0
C2 A:G1H901 4.6 70.3 1.0
CE1 A:PHE369 4.7 45.2 1.0
C3 A:G1H901 4.9 65.8 1.0
CG A:LYS134 4.9 66.8 1.0

Fluorine binding site 2 out of 6 in 6hf0

Go back to Fluorine Binding Sites List in 6hf0
Fluorine binding site 2 out of 6 in the M. Tuberculosis DPRE1 Covalently Bound to A Nitrobenzoxacinone.


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 Covalently Bound to A Nitrobenzoxacinone. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:69.2
occ:1.00
 F27 A:G1H901 0.0 69.2 1.0
C7 A:G1H901 1.3 68.2 1.0
F29 A:G1H901 2.2 64.0 1.0
F28 A:G1H901 2.2 68.0 1.0
C6 A:G1H901 2.3 68.3 1.0
C1 A:G1H901 2.7 62.8 1.0
ND2 A:ASN385 3.1 55.0 1.0
C5 A:G1H901 3.6 61.0 1.0
CD2 A:HIS132 3.7 53.9 1.0
NE2 A:HIS132 3.8 51.0 1.0
CD A:LYS367 3.8 54.5 1.0
CE1 A:PHE369 3.9 45.2 1.0
CB A:LYS367 3.9 55.5 1.0
CG A:ASN385 4.0 51.3 1.0
C2 A:G1H901 4.1 70.3 1.0
CG A:LYS367 4.3 49.4 1.0
CZ A:PHE369 4.3 43.0 1.0
NE2 A:GLN336 4.6 46.8 1.0
OD1 A:ASN385 4.7 50.6 1.0
C4 A:G1H901 4.7 71.3 1.0
CB A:ASN385 4.8 45.0 1.0
SG A:CYS387 4.9 70.4 1.0
CD1 A:PHE369 4.9 48.7 1.0
C3 A:G1H901 4.9 65.8 1.0
O A:GLY133 4.9 46.3 1.0
CG A:HIS132 4.9 45.9 1.0
N8 A:G1H901 5.0 79.8 1.0
CG1 A:VAL365 5.0 56.0 1.0

Fluorine binding site 3 out of 6 in 6hf0

Go back to Fluorine Binding Sites List in 6hf0
Fluorine binding site 3 out of 6 in the M. Tuberculosis DPRE1 Covalently Bound to A Nitrobenzoxacinone.


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 Covalently Bound to A Nitrobenzoxacinone. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:64.0
occ:1.00
 F29 A:G1H901 0.0 64.0 1.0
C7 A:G1H901 1.3 68.2 1.0
F28 A:G1H901 2.1 68.0 1.0
F27 A:G1H901 2.2 69.2 1.0
C6 A:G1H901 2.3 68.3 1.0
C5 A:G1H901 2.9 61.0 1.0
C1 A:G1H901 3.3 62.8 1.0
CD A:LYS367 3.4 54.5 1.0
CB A:LYS367 3.6 55.5 1.0
CG A:LYS367 4.0 49.4 1.0
CB A:SER228 4.0 58.2 1.0
CG1 A:VAL365 4.1 56.0 1.0
C4 A:G1H901 4.2 71.3 1.0
CA A:LYS134 4.3 56.6 1.0
CG A:LYS134 4.4 66.8 1.0
O A:GLY133 4.5 46.3 1.0
N A:LYS134 4.5 56.7 1.0
C A:GLY133 4.5 50.3 1.0
C2 A:G1H901 4.5 70.3 1.0
CE A:LYS367 4.7 48.9 1.0
O A:SER227 4.7 48.9 1.0
C3 A:G1H901 4.8 65.8 1.0
ND2 A:ASN385 4.9 55.0 1.0
CB A:LYS134 4.9 57.1 1.0
CA A:SER228 4.9 56.2 1.0
O A:PHE366 4.9 56.8 1.0
CA A:LYS367 5.0 52.8 1.0

Fluorine binding site 4 out of 6 in 6hf0

Go back to Fluorine Binding Sites List in 6hf0
Fluorine binding site 4 out of 6 in the M. Tuberculosis DPRE1 Covalently Bound to A Nitrobenzoxacinone.


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 Covalently Bound to A Nitrobenzoxacinone. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F901

b:65.3
occ:1.00
 F28 B:G1H901 0.0 65.3 1.0
C7 B:G1H901 1.3 73.7 1.0
F29 B:G1H901 2.1 72.3 1.0
F27 B:G1H901 2.2 72.0 1.0
C6 B:G1H901 2.3 75.9 1.0
C5 B:G1H901 2.9 75.8 1.0
C B:GLY133 3.3 51.5 1.0
O B:GLY133 3.4 47.6 1.0
CD2 B:HIS132 3.4 56.5 1.0
C1 B:G1H901 3.4 61.0 1.0
CA B:GLY133 3.7 49.2 1.0
N B:LYS134 3.7 56.3 1.0
CD B:LYS367 4.0 53.6 1.0
NE2 B:HIS132 4.0 54.1 1.0
N B:GLY133 4.2 47.5 1.0
CA B:LYS134 4.2 53.8 1.0
C4 B:G1H901 4.2 84.7 1.0
CG B:HIS132 4.5 50.7 1.0
O4 B:FAD900 4.5 52.8 1.0
C2 B:G1H901 4.6 74.1 1.0
C B:HIS132 4.6 46.3 1.0
O B:HIS132 4.6 46.2 1.0
CE1 B:PHE369 4.7 48.8 1.0
CG B:LYS134 4.9 67.9 1.0
C3 B:G1H901 4.9 80.3 1.0
CE B:LYS367 5.0 46.2 1.0
CB B:LYS367 5.0 55.8 1.0

Fluorine binding site 5 out of 6 in 6hf0

Go back to Fluorine Binding Sites List in 6hf0
Fluorine binding site 5 out of 6 in the M. Tuberculosis DPRE1 Covalently Bound to A Nitrobenzoxacinone.


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 Covalently Bound to A Nitrobenzoxacinone. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F901

b:72.0
occ:1.00
 F27 B:G1H901 0.0 72.0 1.0
C7 B:G1H901 1.3 73.7 1.0
F29 B:G1H901 2.2 72.3 1.0
F28 B:G1H901 2.2 65.3 1.0
C6 B:G1H901 2.3 75.9 1.0
C1 B:G1H901 2.7 61.0 1.0
ND2 B:ASN385 3.1 58.2 1.0
C5 B:G1H901 3.6 75.8 1.0
CB B:LYS367 3.8 55.8 1.0
CD B:LYS367 3.8 53.6 1.0
CD2 B:HIS132 3.9 56.5 1.0
CE1 B:PHE369 4.0 48.8 1.0
NE2 B:HIS132 4.0 54.1 1.0
CG B:ASN385 4.1 55.1 1.0
C2 B:G1H901 4.1 74.1 1.0
CG B:LYS367 4.2 46.7 1.0
CZ B:PHE369 4.5 42.9 1.0
C4 B:G1H901 4.7 84.7 1.0
NE2 B:GLN336 4.7 50.1 1.0
CB B:ASN385 4.8 51.9 1.0
OD1 B:ASN385 4.8 57.6 1.0
SG B:CYS387 4.8 78.1 1.0
CG1 B:VAL365 4.8 57.9 1.0
C3 B:G1H901 4.9 80.3 1.0
N8 B:G1H901 5.0 87.0 1.0
O B:GLY133 5.0 47.6 1.0

Fluorine binding site 6 out of 6 in 6hf0

Go back to Fluorine Binding Sites List in 6hf0
Fluorine binding site 6 out of 6 in the M. Tuberculosis DPRE1 Covalently Bound to A Nitrobenzoxacinone.


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 Covalently Bound to A Nitrobenzoxacinone. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F901

b:72.3
occ:1.00
 F29 B:G1H901 0.0 72.3 1.0
C7 B:G1H901 1.3 73.7 1.0
F28 B:G1H901 2.1 65.3 1.0
F27 B:G1H901 2.2 72.0 1.0
C6 B:G1H901 2.3 75.9 1.0
C5 B:G1H901 2.9 75.8 1.0
CD B:LYS367 3.4 53.6 1.0
C1 B:G1H901 3.4 61.0 1.0
CB B:LYS367 3.6 55.8 1.0
CB B:SER228 3.9 58.9 1.0
CG1 B:VAL365 4.1 57.9 1.0
CG B:LYS367 4.1 46.7 1.0
CA B:LYS134 4.2 53.8 1.0
CG B:LYS134 4.2 67.9 1.0
C4 B:G1H901 4.2 84.7 1.0
N B:LYS134 4.5 56.3 1.0
O B:GLY133 4.5 47.6 1.0
C B:GLY133 4.5 51.5 1.0
O B:SER227 4.6 54.4 1.0
C2 B:G1H901 4.6 74.1 1.0
CE B:LYS367 4.7 46.2 1.0
CA B:SER228 4.8 57.5 1.0
CB B:LYS134 4.8 57.9 1.0
OG B:SER228 4.9 69.5 1.0
C3 B:G1H901 4.9 80.3 1.0
O B:PHE366 5.0 58.5 1.0
ND2 B:ASN385 5.0 58.2 1.0
CA B:LYS367 5.0 53.9 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 21:06:19 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy