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

Fluorine in PDB 6hfv: Mycobacterium Tuberculosis DPRE1 in Complex with CMP2

Enzymatic activity of Mycobacterium Tuberculosis DPRE1 in Complex with CMP2

All present enzymatic activity of Mycobacterium Tuberculosis DPRE1 in Complex with CMP2:
1.1.98.3;

Protein crystallography data

The structure of Mycobacterium Tuberculosis DPRE1 in Complex with CMP2, PDB code: 6hfv was solved by C.Chung, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 57.40 / 2.05
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 78.080, 84.430, 80.450, 90.00, 103.00, 90.00
R / Rfree (%) 17.6 / 20.8

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Mycobacterium Tuberculosis DPRE1 in Complex with CMP2 (pdb code 6hfv). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Mycobacterium Tuberculosis DPRE1 in Complex with CMP2, PDB code: 6hfv:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 6hfv

Go back to Fluorine Binding Sites List in 6hfv
Fluorine binding site 1 out of 6 in the Mycobacterium Tuberculosis DPRE1 in Complex with CMP2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Mycobacterium Tuberculosis DPRE1 in Complex with CMP2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F503

b:57.4
occ:1.00
 F3 A:G1T503 0.0 57.4 1.0
C14 A:G1T503 1.3 55.7 1.0
F2 A:G1T503 2.1 61.9 1.0
F1 A:G1T503 2.1 55.8 1.0
C2 A:G1T503 2.3 49.5 1.0
C3 A:G1T503 2.9 49.3 1.0
C A:GLY133 3.1 41.4 1.0
O A:GLY133 3.2 41.9 1.0
C1 A:G1T503 3.4 51.1 1.0
N A:LYS134 3.5 43.2 1.0
CA A:GLY133 3.5 41.2 1.0
CD2 A:HIS132 3.7 45.8 1.0
CD A:LYS367 3.9 53.5 1.0
CA A:LYS134 4.0 46.7 1.0
O A:HOH715 4.0 67.3 1.0
N A:GLY133 4.1 41.0 1.0
C4 A:G1T503 4.3 50.0 1.0
O4 A:FAD501 4.4 47.8 1.0
NE2 A:HIS132 4.4 41.9 1.0
O A:HIS132 4.4 37.3 1.0
CG A:LYS134 4.5 58.7 1.0
C A:HIS132 4.5 38.9 1.0
C6 A:G1T503 4.6 52.5 1.0
CG A:HIS132 4.8 40.4 1.0
CE1 A:PHE369 4.8 44.0 1.0
CB A:LYS134 4.9 50.1 1.0
CG A:LYS367 4.9 55.6 1.0
C5 A:G1T503 4.9 55.4 1.0
CB A:LYS367 5.0 54.1 1.0
CE A:LYS367 5.0 49.4 1.0

Fluorine binding site 2 out of 6 in 6hfv

Go back to Fluorine Binding Sites List in 6hfv
Fluorine binding site 2 out of 6 in the Mycobacterium Tuberculosis DPRE1 in Complex with CMP2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Mycobacterium Tuberculosis DPRE1 in Complex with CMP2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F503

b:55.8
occ:1.00
 F1 A:G1T503 0.0 55.8 1.0
C14 A:G1T503 1.3 55.7 1.0
F2 A:G1T503 2.1 61.9 1.0
F3 A:G1T503 2.1 57.4 1.0
C2 A:G1T503 2.3 49.5 1.0
C1 A:G1T503 2.7 51.1 1.0
ND2 A:ASN385 3.4 51.8 1.0
C3 A:G1T503 3.6 49.3 1.0
CD A:LYS367 3.7 53.5 1.0
CD2 A:HIS132 3.7 45.8 1.0
CB A:LYS367 3.7 54.1 1.0
CE1 A:PHE369 3.8 44.0 1.0
CG A:LYS367 3.9 55.6 1.0
NE2 A:HIS132 4.0 41.9 1.0
C6 A:G1T503 4.1 52.5 1.0
CG A:ASN385 4.3 45.3 1.0
CZ A:PHE369 4.3 43.5 1.0
O A:GLY133 4.6 41.9 1.0
C4 A:G1T503 4.7 50.0 1.0
NE2 A:GLN336 4.8 48.0 1.0
CD1 A:PHE369 4.8 42.6 1.0
CG1 A:VAL365 4.8 55.2 1.0
C5 A:G1T503 4.9 55.4 1.0
C A:GLY133 4.9 41.4 1.0
OD1 A:ASN385 4.9 48.4 1.0
CG A:HIS132 5.0 40.4 1.0
CB A:ASN385 5.0 43.8 1.0
N3 A:G1T503 5.0 60.9 1.0

Fluorine binding site 3 out of 6 in 6hfv

Go back to Fluorine Binding Sites List in 6hfv
Fluorine binding site 3 out of 6 in the Mycobacterium Tuberculosis DPRE1 in Complex with CMP2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Mycobacterium Tuberculosis DPRE1 in Complex with CMP2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F503

b:61.9
occ:1.00
 F2 A:G1T503 0.0 61.9 1.0
C14 A:G1T503 1.3 55.7 1.0
F3 A:G1T503 2.1 57.4 1.0
F1 A:G1T503 2.1 55.8 1.0
C2 A:G1T503 2.3 49.5 1.0
C3 A:G1T503 2.9 49.3 1.0
C1 A:G1T503 3.4 51.1 1.0
CD A:LYS367 3.5 53.5 1.0
CB A:LYS367 3.6 54.1 1.0
CB A:SER228 3.8 51.4 1.0
CG1 A:VAL365 3.9 55.2 1.0
CG A:LYS367 4.1 55.6 1.0
C4 A:G1T503 4.2 50.0 1.0
CG A:LYS134 4.2 58.7 1.0
CA A:LYS134 4.2 46.7 1.0
N A:LYS134 4.4 43.2 1.0
O A:GLY133 4.5 41.9 1.0
C A:GLY133 4.5 41.4 1.0
C6 A:G1T503 4.6 52.5 1.0
O A:SER227 4.7 48.0 1.0
OG A:SER228 4.7 54.5 1.0
O A:PHE366 4.7 51.2 1.0
CA A:SER228 4.8 49.3 1.0
CB A:LYS134 4.8 50.1 1.0
CE A:LYS367 4.8 49.4 1.0
C5 A:G1T503 4.9 55.4 1.0
CA A:LYS367 5.0 51.7 1.0

Fluorine binding site 4 out of 6 in 6hfv

Go back to Fluorine Binding Sites List in 6hfv
Fluorine binding site 4 out of 6 in the Mycobacterium Tuberculosis DPRE1 in Complex with CMP2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Mycobacterium Tuberculosis DPRE1 in Complex with CMP2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F502

b:69.7
occ:1.00
 F3 B:G1T502 0.0 69.7 1.0
C14 B:G1T502 1.3 68.5 1.0
F2 B:G1T502 2.1 65.7 1.0
F1 B:G1T502 2.1 67.6 1.0
C2 B:G1T502 2.3 63.0 1.0
C3 B:G1T502 2.9 67.6 1.0
C B:GLY133 3.0 48.1 1.0
O B:GLY133 3.1 50.0 1.0
N B:LYS134 3.3 47.1 1.0
C1 B:G1T502 3.5 66.4 1.0
O B:HOH703 3.6 76.1 1.0
CA B:GLY133 3.6 51.7 1.0
CA B:LYS134 3.7 52.4 1.0
CD B:LYS367 3.8 57.2 1.0
ND1 B:HIS132 3.8 55.7 1.0
C4 B:G1T502 4.2 74.3 1.0
N B:GLY133 4.3 47.3 1.0
CE1 B:HIS132 4.3 51.4 1.0
O4 B:FAD501 4.4 58.8 1.0
O B:HIS132 4.5 50.8 1.0
CB B:LYS134 4.5 59.4 1.0
C B:HIS132 4.6 49.0 1.0
C6 B:G1T502 4.7 81.7 1.0
CE B:LYS367 4.8 57.2 1.0
C B:LYS134 4.9 54.8 1.0
CG B:LYS367 4.9 61.1 1.0
O1 B:G1T502 4.9 72.6 1.0
C5 B:G1T502 5.0 77.3 1.0
CB B:LYS367 5.0 58.2 1.0

Fluorine binding site 5 out of 6 in 6hfv

Go back to Fluorine Binding Sites List in 6hfv
Fluorine binding site 5 out of 6 in the Mycobacterium Tuberculosis DPRE1 in Complex with CMP2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Mycobacterium Tuberculosis DPRE1 in Complex with CMP2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F502

b:67.6
occ:1.00
 F1 B:G1T502 0.0 67.6 1.0
C14 B:G1T502 1.3 68.5 1.0
F2 B:G1T502 2.1 65.7 1.0
F3 B:G1T502 2.1 69.7 1.0
C2 B:G1T502 2.3 63.0 1.0
C1 B:G1T502 2.7 66.4 1.0
ND1 B:HIS132 3.5 55.7 1.0
ND2 B:ASN385 3.5 63.6 1.0
CE1 B:HIS132 3.5 51.4 1.0
CD B:LYS367 3.5 57.2 1.0
C3 B:G1T502 3.6 67.6 1.0
CE1 B:PHE369 3.8 52.4 1.0
CB B:LYS367 3.9 58.2 1.0
CG B:LYS367 4.0 61.1 1.0
C6 B:G1T502 4.1 81.7 1.0
CZ B:PHE369 4.3 47.7 1.0
O B:GLY133 4.4 50.0 1.0
CG B:ASN385 4.5 55.9 1.0
C B:GLY133 4.7 48.1 1.0
C4 B:G1T502 4.8 74.3 1.0
CD1 B:PHE369 4.8 50.7 1.0
NE2 B:HIS132 4.8 50.0 1.0
CG B:HIS132 4.8 48.0 1.0
NE2 B:GLN336 4.9 50.6 1.0
CE B:LYS367 4.9 57.2 1.0
C5 B:G1T502 5.0 77.3 1.0

Fluorine binding site 6 out of 6 in 6hfv

Go back to Fluorine Binding Sites List in 6hfv
Fluorine binding site 6 out of 6 in the Mycobacterium Tuberculosis DPRE1 in Complex with CMP2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Mycobacterium Tuberculosis DPRE1 in Complex with CMP2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F502

b:65.7
occ:1.00
 F2 B:G1T502 0.0 65.7 1.0
C14 B:G1T502 1.3 68.5 1.0
F1 B:G1T502 2.1 67.6 1.0
F3 B:G1T502 2.1 69.7 1.0
C2 B:G1T502 2.3 63.0 1.0
C3 B:G1T502 3.0 67.6 1.0
CD B:LYS367 3.3 57.2 1.0
C1 B:G1T502 3.3 66.4 1.0
CB B:LYS367 3.4 58.2 1.0
CB B:SER228 3.8 57.5 1.0
CG1 B:VAL365 3.9 67.3 1.0
CG B:LYS367 3.9 61.1 1.0
C4 B:G1T502 4.3 74.3 1.0
CA B:LYS134 4.4 52.4 1.0
C6 B:G1T502 4.6 81.7 1.0
O B:GLY133 4.6 50.0 1.0
O B:SER227 4.6 54.7 1.0
CE B:LYS367 4.7 57.2 1.0
O B:PHE366 4.7 60.4 1.0
N B:LYS134 4.7 47.1 1.0
C B:GLY133 4.7 48.1 1.0
OG B:SER228 4.8 60.9 1.0
CA B:SER228 4.8 56.4 1.0
CA B:LYS367 4.8 57.9 1.0
ND2 B:ASN385 4.9 63.6 1.0
C5 B:G1T502 4.9 77.3 1.0
C B:PHE366 4.9 58.8 1.0
N B:LYS367 5.0 54.6 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 21:06:26 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