Fluorine in PDB 4kqv: Topoisomerase IV Atp Binding Domain of Francisella Tularensis in Complex with A Small Molecule Inhibitor

All present enzymatic activity of Topoisomerase IV Atp Binding Domain of Francisella Tularensis in Complex with A Small Molecule Inhibitor:
5.99.1.3;

The structure of Topoisomerase IV Atp Binding Domain of Francisella Tularensis in Complex with A Small Molecule Inhibitor, PDB code: 4kqv was solved by D.C Bensen, S.Akers-Rodriguez, T.Lam, L.W.Tari, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	66.06 / 2.38
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	44.200, 163.160, 72.280, 90.00, 91.81, 90.00
R / Rfree (%)	25.5 / 29.9

The structure of Topoisomerase IV Atp Binding Domain of Francisella Tularensis in Complex with A Small Molecule Inhibitor also contains other interesting chemical elements:

Iodine

(I)

8 atoms

The binding sites of Fluorine atom in the Topoisomerase IV Atp Binding Domain of Francisella Tularensis in Complex with A Small Molecule Inhibitor (pdb code 4kqv). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Topoisomerase IV Atp Binding Domain of Francisella Tularensis in Complex with A Small Molecule Inhibitor, PDB code: 4kqv:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Topoisomerase IV Atp Binding Domain of Francisella Tularensis in Complex with A Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Topoisomerase IV Atp Binding Domain of Francisella Tularensis in Complex with A Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:41.9 occ:1.00 F30 A:DOO403 0.0 41.9 1.0 C6 A:DOO403 1.3 36.7 1.0 C1 A:DOO403 2.3 35.1 1.0 C5 A:DOO403 2.4 35.4 1.0 CG1 A:VAL115 2.9 36.5 1.0 C4 A:DOO403 3.6 34.8 1.0 C2 A:DOO403 3.6 35.0 1.0 CB A:ASN41 3.9 37.0 1.0 CB A:VAL115 3.9 36.1 1.0 CD1 A:ILE38 4.0 28.9 1.0 CG A:ASN41 4.0 35.3 1.0 C3 A:DOO403 4.1 34.6 1.0 CG1 A:ILE164 4.2 38.8 1.0 CG2 A:VAL115 4.2 32.3 1.0 CE A:MET73 4.3 42.0 0.5 OD1 A:ASN41 4.4 33.6 1.0 CG2 A:ILE38 4.4 29.4 1.0 CE A:MET90 4.5 34.7 1.0 ND2 A:ASN41 4.5 37.4 1.0 SD A:MET73 4.6 49.2 0.5 CD1 A:ILE164 4.6 39.0 1.0 C23 A:DOO403 4.7 36.3 1.0 N31 A:DOO403 4.7 36.5 1.0 CA A:ILE38 4.8 32.7 1.0 O A:ILE38 4.8 31.2 1.0 C7 A:DOO403 5.0 35.0 1.0

Fluorine binding site 2 out of 2 in the Topoisomerase IV Atp Binding Domain of Francisella Tularensis in Complex with A Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Topoisomerase IV Atp Binding Domain of Francisella Tularensis in Complex with A Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F403 b:65.0 occ:1.00 F30 B:DOO403 0.0 65.0 1.0 C6 B:DOO403 1.3 61.8 1.0 C1 B:DOO403 2.3 59.8 1.0 C5 B:DOO403 2.4 64.2 1.0 CG2 B:VAL115 3.0 56.5 1.0 CD1 B:ILE164 3.3 54.0 1.0 C4 B:DOO403 3.6 62.6 1.0 C2 B:DOO403 3.6 60.4 1.0 CB B:ASN41 3.9 58.9 1.0 CG B:ASN41 4.0 63.0 1.0 CD1 B:ILE38 4.0 45.6 1.0 CB B:VAL115 4.1 59.7 1.0 CG1 B:VAL115 4.1 56.2 1.0 C3 B:DOO403 4.1 62.5 1.0 ND2 B:ASN41 4.2 58.4 1.0 OD1 B:ASN41 4.4 61.0 1.0 CG2 B:ILE38 4.4 52.0 1.0 CE B:MET73 4.5 43.3 0.5 SD B:MET73 4.6 44.9 0.5 CE B:MET90 4.7 60.2 1.0 CG1 B:ILE164 4.7 53.6 1.0 N31 B:DOO403 4.8 60.9 1.0 CA B:ILE38 4.8 55.1 1.0 O B:ILE38 4.8 55.4 1.0 C23 B:DOO403 5.0 52.5 1.0 C7 B:DOO403 5.0 62.4 1.0 CB B:ILE38 5.0 52.5 1.0

L.W.Tari, D.C.Bensen, J.Finn. A New Class of Type Iia Topoisomerase Inhibitors with Broad-Spectrum Antibacterial Activity To Be Published.