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Fluorine in PDB 5bs8: Crystal Structure of A Topoisomerase II Complex

Enzymatic activity of Crystal Structure of A Topoisomerase II Complex

All present enzymatic activity of Crystal Structure of A Topoisomerase II Complex:
5.99.1.3;

Protein crystallography data

The structure of Crystal Structure of A Topoisomerase II Complex, PDB code: 5bs8 was solved by T.R.Blower, B.H.Williamson, R.J.Kerns, J.M.Berger, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 102.25 / 2.40
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 108.357, 83.070, 129.856, 90.00, 109.33, 90.00
R / Rfree (%) 19.6 / 23.3

Other elements in 5bs8:

The structure of Crystal Structure of A Topoisomerase II Complex also contains other interesting chemical elements:

Magnesium (Mg) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of A Topoisomerase II Complex (pdb code 5bs8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of A Topoisomerase II Complex, PDB code: 5bs8:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 5bs8

Go back to Fluorine Binding Sites List in 5bs8
Fluorine binding site 1 out of 2 in the Crystal Structure of A Topoisomerase II Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of A Topoisomerase II Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
G:F101

b:51.6
occ:1.00
F G:MFX101 0.0 51.6 1.0
C15 G:MFX101 1.3 46.0 1.0
H04 G:MFX101 2.3 59.2 1.0
C17 G:MFX101 2.3 44.2 1.0
C11 G:MFX101 2.4 46.1 1.0
H17 G:MFX101 2.5 53.0 1.0
H04A G:MFX101 2.6 59.2 1.0
C04 G:MFX101 2.7 49.4 1.0
C2 G:DC14 2.8 28.6 0.5
C2 E:DT14 2.9 0.2 0.5
N1 G:DC14 3.0 31.6 0.5
N01 G:MFX101 3.0 48.0 1.0
N3 G:DC14 3.0 29.6 0.5
N3 E:DT14 3.1 0.4 0.5
N1 E:DT14 3.2 0.2 0.5
N7 G:DA15 3.2 46.6 0.5
N7 E:DA15 3.3 69.9 0.5
O2 G:DC14 3.3 27.5 0.5
O2 E:DT14 3.3 1.0 0.5
C5 E:DA15 3.3 66.9 0.5
C6 G:DC14 3.4 35.5 0.5
C4 G:DC14 3.4 33.6 0.5
H2' G:DC14 3.4 38.3 0.5
C5 G:DA15 3.4 43.4 0.5
H2' E:DT14 3.4 0.2 0.5
C8 G:DA15 3.5 48.4 0.5
C5 G:DC14 3.6 35.8 0.5
C8 E:DA15 3.6 71.0 0.5
C4 E:DT14 3.6 0.7 0.5
C14 G:MFX101 3.6 43.0 1.0
C6 E:DT14 3.7 0.8 0.5
C13 G:MFX101 3.7 44.8 1.0
C1' G:DC14 3.7 29.2 0.5
H1' G:DC14 3.7 35.1 0.5
C4 E:DA15 3.8 66.6 0.5
C6 E:DA15 3.8 65.1 0.5
N2 H:DG11 3.9 35.5 0.5
C5 E:DT14 3.9 0.1 0.5
C2' G:DC14 3.9 31.9 0.5
H8 G:DA15 3.9 58.0 0.5
C4 G:DA15 3.9 43.2 0.5
H1' E:DT14 3.9 0.0 0.5
C1' E:DT14 3.9 0.2 0.5
H6 G:DC14 3.9 42.6 0.5
N9 E:DA15 3.9 69.2 0.5
N9 G:DA15 4.0 47.9 0.5
C6 G:DA15 4.0 40.8 0.5
H2'' G:DC14 4.0 38.3 0.5
C2' E:DT14 4.0 0.0 0.5
H8 E:DA15 4.0 85.2 0.5
H2 F:DA11 4.0 0.1 0.5
N1 F:DA11 4.1 0.7 0.5
H62 E:DA15 4.1 83.3 0.5
N1 H:DG11 4.1 38.9 0.5
C12 G:MFX101 4.2 44.5 1.0
H03 G:MFX101 4.2 66.0 1.0
N6 E:DA15 4.2 69.4 0.5
H5 G:DC14 4.2 43.0 0.5
H2'' E:DT14 4.2 0.2 0.5
C03 G:MFX101 4.2 55.0 1.0
H6 E:DT14 4.2 0.4 0.5
N4 G:DC14 4.2 35.7 0.5
N6 G:DA15 4.3 41.0 0.5
C02 G:MFX101 4.3 61.5 1.0
C2 H:DG11 4.3 38.7 0.5
C2 F:DA11 4.3 0.5 0.5
O4 E:DT14 4.4 0.0 0.5
H42 G:DC14 4.5 42.8 0.5
N1 E:DA15 4.5 63.4 0.5
N3 E:DA15 4.6 65.8 0.5
O4' G:DA15 4.6 52.1 0.5
O4' E:DA15 4.6 74.3 0.5
H02 G:MFX101 4.6 73.8 1.0
HN02 G:MFX101 4.7 70.3 1.0
N3 G:DA15 4.7 40.9 0.5
H41 G:DC14 4.7 42.8 0.5
N1 G:DA15 4.8 38.3 0.5
H61 E:DA15 4.8 83.3 0.5
C2 E:DA15 4.8 63.4 0.5
O01 G:MFX101 4.8 44.8 1.0
C19 G:MFX101 4.9 42.9 1.0
H72 E:DT14 4.9 0.5 0.5
C01 G:MFX101 4.9 61.2 1.0
H61 G:DA15 4.9 49.2 0.5
C1' E:DA15 4.9 72.9 0.5
C1' G:DA15 4.9 48.1 0.5
C6 F:DA11 4.9 0.8 0.5
N02 G:MFX101 5.0 58.6 1.0
H03A G:MFX101 5.0 66.0 1.0
C7 E:DT14 5.0 0.1 0.5
H61 F:DA11 5.0 0.8 0.5

Fluorine binding site 2 out of 2 in 5bs8

Go back to Fluorine Binding Sites List in 5bs8
Fluorine binding site 2 out of 2 in the Crystal Structure of A Topoisomerase II Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of A Topoisomerase II Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
H:F101

b:49.8
occ:1.00
F H:MFX101 0.0 49.8 1.0
C15 H:MFX101 1.3 47.0 1.0
H04 H:MFX101 2.3 56.9 1.0
C17 H:MFX101 2.3 45.8 1.0
C11 H:MFX101 2.4 47.5 1.0
H04A H:MFX101 2.5 56.9 1.0
H17 H:MFX101 2.5 55.0 1.0
C04 H:MFX101 2.7 47.4 1.0
C2 H:DT14 2.9 41.5 0.5
N3 H:DT14 2.9 43.5 0.5
N01 H:MFX101 3.0 50.7 1.0
C2 F:DC14 3.1 0.6 0.5
N1 H:DT14 3.1 42.9 0.5
N7 F:DA15 3.2 0.0 0.5
N7 H:DA15 3.2 35.1 0.5
N3 F:DC14 3.2 0.9 0.5
H3 H:DT14 3.2 52.2 0.5
N1 F:DC14 3.3 0.7 0.5
C4 H:DT14 3.3 48.3 0.5
C5 H:DA15 3.3 34.1 0.5
O2 H:DT14 3.3 38.7 0.5
C5 F:DA15 3.4 0.2 0.5
H22 E:DG11 3.4 1.0 0.5
C6 H:DT14 3.5 47.8 0.5
O2 F:DC14 3.5 0.3 0.5
C4 F:DC14 3.5 0.1 0.5
C8 H:DA15 3.5 37.6 0.5
C5 H:DT14 3.6 49.2 0.5
H2' H:DT14 3.6 51.5 0.5
C8 F:DA15 3.6 0.0 0.5
C14 H:MFX101 3.6 43.0 1.0
C6 F:DC14 3.7 0.7 0.5
H2' F:DC14 3.7 0.2 0.5
C13 H:MFX101 3.7 47.5 1.0
C5 F:DC14 3.8 0.1 0.5
C6 F:DA15 3.8 0.4 0.5
C6 H:DA15 3.8 33.6 0.5
C4 H:DA15 3.8 33.7 0.5
N2 E:DG11 3.8 0.8 0.5
H2 G:DA11 3.9 34.8 0.5
C4 F:DA15 3.9 0.4 0.5
H8 H:DA15 3.9 45.1 0.5
N9 H:DA15 3.9 36.2 0.5
C1' H:DT14 4.0 42.0 0.5
N1 G:DA11 4.0 29.2 0.5
H8 F:DA15 4.0 0.4 0.5
H1' F:DC14 4.0 0.4 0.5
N1 E:DG11 4.0 0.8 0.5
H1' H:DT14 4.0 50.3 0.5
H62 H:DA15 4.0 40.8 0.5
N9 F:DA15 4.0 0.5 0.5
C1' F:DC14 4.0 0.7 0.5
O4 H:DT14 4.0 50.2 0.5
H6 H:DT14 4.1 57.4 0.5
N6 F:DA15 4.1 0.3 0.5
C2' H:DT14 4.1 42.9 0.5
N6 H:DA15 4.1 34.0 0.5
C12 H:MFX101 4.2 43.4 1.0
C2 G:DA11 4.2 29.0 0.5
H6 F:DC14 4.2 0.3 0.5
C2 E:DG11 4.2 0.9 0.5
C2' F:DC14 4.2 0.3 0.5
H03A H:MFX101 4.3 60.5 1.0
C03 H:MFX101 4.3 50.4 1.0
C02 H:MFX101 4.3 50.9 1.0
N4 F:DC14 4.3 0.7 0.5
H2'' H:DT14 4.3 51.5 0.5
H21 E:DG11 4.3 1.0 0.5
H5 F:DC14 4.4 0.7 0.5
H2'' F:DC14 4.5 0.2 0.5
H73 H:DT14 4.6 62.3 0.5
N1 H:DA15 4.6 32.9 0.5
H02 H:MFX101 4.6 61.1 1.0
N1 F:DA15 4.6 0.2 0.5
N3 H:DA15 4.6 33.4 0.5
C7 H:DT14 4.7 51.9 0.5
O4' H:DA15 4.7 35.9 0.5
HN02 H:MFX101 4.7 61.0 1.0
N3 F:DA15 4.7 0.1 0.5
H61 H:DA15 4.7 40.8 0.5
O4' F:DA15 4.8 0.8 0.5
H41 F:DC14 4.8 0.4 0.5
C19 H:MFX101 4.9 41.8 1.0
O01 H:MFX101 4.9 47.8 1.0
H61 G:DA11 4.9 35.0 0.5
C6 G:DA11 4.9 29.4 0.5
C2 H:DA15 4.9 32.6 0.5
N02 H:MFX101 4.9 50.8 1.0
C01 H:MFX101 4.9 49.2 1.0
C6 E:DG11 4.9 0.1 0.5
C2 F:DA15 4.9 98.9 0.5
C1' H:DA15 5.0 34.5 0.5
H71 H:DT14 5.0 62.3 0.5
H03 H:MFX101 5.0 60.5 1.0
O02 H:MFX101 5.0 42.6 1.0

Reference:

T.R.Blower, B.H.Williamson, R.J.Kerns, J.M.Berger. Crystal Structure and Stability of Gyrase-Fluoroquinolone Cleaved Complexes From Mycobacterium Tuberculosis. Proc.Natl.Acad.Sci.Usa V. 113 1706 2016.
ISSN: ESSN 1091-6490
PubMed: 26792525
DOI: 10.1073/PNAS.1525047113
Page generated: Sun Dec 13 12:19:26 2020

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