Fluorine in PDB 4kfg: The Dna Gyrase B Atp Binding Domain of Escherichia Coli in Complex with A Small Molecule Inhibitor.

All present enzymatic activity of The Dna Gyrase B Atp Binding Domain of Escherichia Coli in Complex with A Small Molecule Inhibitor.:
5.99.1.3;

The structure of The Dna Gyrase B Atp Binding Domain of Escherichia Coli in Complex with A Small Molecule Inhibitor., PDB code: 4kfg 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)	44.53 / 1.60
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	47.894, 82.477, 53.740, 90.00, 100.16, 90.00
R / Rfree (%)	19.2 / 22.1

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

Fluorine binding site 1 out of 2 in the The Dna Gyrase B Atp Binding Domain of Escherichia Coli 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 The Dna Gyrase B Atp Binding Domain of Escherichia Coli in Complex with A Small Molecule Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:17.9 occ:1.00 F30 A:DOO303 0.0 17.9 1.0 C6 A:DOO303 1.3 16.5 1.0 C1 A:DOO303 2.3 16.7 1.0 C5 A:DOO303 2.4 17.0 1.0 CG2 A:VAL120 3.2 17.6 1.0 CB A:VAL120 3.3 18.2 1.0 CG1 A:VAL120 3.4 18.4 1.0 C4 A:DOO303 3.6 16.4 1.0 C2 A:DOO303 3.6 16.1 1.0 CE A:MET91 3.7 23.4 0.5 CG2 A:VAL167 3.8 15.2 1.0 CG A:ASN46 3.8 16.9 1.0 CB A:ASN46 3.8 16.6 1.0 ND2 A:ASN46 4.0 16.6 1.0 C3 A:DOO303 4.1 16.0 1.0 OD1 A:ASN46 4.2 17.4 1.0 CG1 A:VAL43 4.4 14.3 1.0 SD A:MET91 4.6 21.8 0.5 CB A:VAL167 4.7 13.8 1.0 N31 A:DOO303 4.8 16.4 1.0 SD A:MET91 4.8 22.7 0.5 CA A:VAL120 4.8 17.2 1.0 C23 A:DOO303 4.9 21.2 1.0 O A:VAL43 4.9 14.7 1.0 CE A:MET91 4.9 20.5 0.5 CA A:VAL43 4.9 14.3 1.0 C7 A:DOO303 5.0 16.9 1.0 CD1 A:ILE78 5.0 21.3 1.0

Fluorine binding site 2 out of 2 in the The Dna Gyrase B Atp Binding Domain of Escherichia Coli 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 The Dna Gyrase B Atp Binding Domain of Escherichia Coli in Complex with A Small Molecule Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ B:F302 b:17.1 occ:1.00 F30 B:DOO302 0.0 17.1 1.0 C6 B:DOO302 1.3 16.4 1.0 C1 B:DOO302 2.3 16.5 1.0 C5 B:DOO302 2.3 16.8 1.0 CG2 B:VAL120 3.1 19.3 1.0 CB B:VAL120 3.5 18.9 1.0 C2 B:DOO302 3.6 16.2 1.0 C4 B:DOO302 3.6 16.9 1.0 CG1 B:VAL120 3.7 18.5 1.0 CB B:ASN46 3.8 16.7 1.0 CE B:MET91 3.8 23.8 0.5 CG B:ASN46 3.8 16.7 1.0 CG2 B:VAL167 3.9 14.3 1.0 C3 B:DOO302 4.1 16.4 1.0 ND2 B:ASN46 4.1 17.7 1.0 OD1 B:ASN46 4.3 17.8 1.0 CG1 B:VAL43 4.4 14.4 1.0 SD B:MET91 4.6 25.6 0.5 CB B:VAL167 4.7 13.0 1.0 N31 B:DOO302 4.7 17.0 1.0 O B:VAL43 4.8 13.8 1.0 CA B:VAL43 4.8 14.1 1.0 C23 B:DOO302 4.9 19.2 1.0 CA B:VAL120 5.0 18.4 1.0 C7 B:DOO302 5.0 17.6 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.