Fluorine in PDB 6kvp: S. Aureus Ftsz in Complex with 3-(1-(5-Bromo-4-(4-(Trifluoromethyl) Phenyl)Oxazol-2-Yl)Ethoxy)-2,6-Difluorobenzamide (Compound 2)

The structure of S. Aureus Ftsz in Complex with 3-(1-(5-Bromo-4-(4-(Trifluoromethyl) Phenyl)Oxazol-2-Yl)Ethoxy)-2,6-Difluorobenzamide (Compound 2), PDB code: 6kvp was solved by E.Ferrer-Gonzalez, J.Fujita, T.Yoshizawa, J.M.Nelson, A.J.Pilch, E.Hillman, M.Ozawa, N.Kuroda, A.K.Parhi, E.J.Lavoie, H.Matsumura, D.S.Pilch, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.09 / 1.40
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	70.491, 51.739, 86.737, 90.00, 108.65, 90.00
R / Rfree (%)	14.5 / 17.7

The structure of S. Aureus Ftsz in Complex with 3-(1-(5-Bromo-4-(4-(Trifluoromethyl) Phenyl)Oxazol-2-Yl)Ethoxy)-2,6-Difluorobenzamide (Compound 2) also contains other interesting chemical elements:

Bromine	(Br)	1 atom
Calcium	(Ca)	1 atom

The binding sites of Fluorine atom in the S. Aureus Ftsz in Complex with 3-(1-(5-Bromo-4-(4-(Trifluoromethyl) Phenyl)Oxazol-2-Yl)Ethoxy)-2,6-Difluorobenzamide (Compound 2) (pdb code 6kvp). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 5 binding sites of Fluorine where determined in the S. Aureus Ftsz in Complex with 3-(1-(5-Bromo-4-(4-(Trifluoromethyl) Phenyl)Oxazol-2-Yl)Ethoxy)-2,6-Difluorobenzamide (Compound 2), PDB code: 6kvp:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5;

Fluorine binding site 1 out of 5 in the S. Aureus Ftsz in Complex with 3-(1-(5-Bromo-4-(4-(Trifluoromethyl) Phenyl)Oxazol-2-Yl)Ethoxy)-2,6-Difluorobenzamide (Compound 2)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of S. Aureus Ftsz in Complex with 3-(1-(5-Bromo-4-(4-(Trifluoromethyl) Phenyl)Oxazol-2-Yl)Ethoxy)-2,6-Difluorobenzamide (Compound 2) within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:19.3 occ:1.00 F5 A:ZI1403 0.0 19.3 1.0 C19 A:ZI1403 1.3 17.0 1.0 F3 A:ZI1403 2.1 17.6 1.0 F4 A:ZI1403 2.1 18.6 1.0 C16 A:ZI1403 2.4 16.6 1.0 C17 A:ZI1403 2.7 16.2 1.0 SD A:MET226 3.2 15.8 0.3 C15 A:ZI1403 3.6 17.9 1.0 CE2 A:PHE100 3.7 16.9 1.0 CE A:MET226 3.9 14.7 0.3 CA A:GLY193 4.0 15.0 1.0 C18 A:ZI1403 4.1 15.5 1.0 CD1 A:ILE162 4.2 19.6 1.0 C A:GLY193 4.3 13.8 1.0 O A:GLY193 4.4 14.1 1.0 CZ A:PHE100 4.5 18.1 1.0 CD2 A:PHE100 4.6 15.7 1.0 CG A:MET226 4.7 34.4 0.7 CG1 A:VAL129 4.7 13.4 1.0 C14 A:ZI1403 4.8 18.3 1.0 CG A:MET226 4.9 17.1 0.3 CE A:MET218 4.9 18.0 1.0 CG1 A:ILE197 5.0 15.3 1.0 C13 A:ZI1403 5.0 16.7 1.0 N A:VAL194 5.0 13.1 1.0

Fluorine binding site 2 out of 5 in the S. Aureus Ftsz in Complex with 3-(1-(5-Bromo-4-(4-(Trifluoromethyl) Phenyl)Oxazol-2-Yl)Ethoxy)-2,6-Difluorobenzamide (Compound 2)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of S. Aureus Ftsz in Complex with 3-(1-(5-Bromo-4-(4-(Trifluoromethyl) Phenyl)Oxazol-2-Yl)Ethoxy)-2,6-Difluorobenzamide (Compound 2) within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:17.6 occ:1.00 F3 A:ZI1403 0.0 17.6 1.0 C19 A:ZI1403 1.3 17.0 1.0 F5 A:ZI1403 2.1 19.3 1.0 F4 A:ZI1403 2.1 18.6 1.0 C16 A:ZI1403 2.3 16.6 1.0 C15 A:ZI1403 2.8 17.9 1.0 CD1 A:ILE311 3.0 22.2 1.0 CE A:MET218 3.2 18.0 1.0 SD A:MET226 3.4 15.8 0.3 C17 A:ZI1403 3.5 16.2 1.0 CD1 A:ILE162 3.8 19.6 1.0 SD A:MET218 3.9 16.0 1.0 C14 A:ZI1403 4.2 18.3 1.0 CG1 A:ILE311 4.3 20.5 1.0 CG A:MET226 4.3 34.4 0.7 CG1 A:VAL129 4.4 13.4 1.0 CE A:MET226 4.5 14.7 0.3 CG A:MET226 4.6 17.1 0.3 C18 A:ZI1403 4.7 15.5 1.0 CB A:ILE311 4.8 17.4 1.0 CB A:MET226 4.8 30.0 0.7 CB A:MET226 4.9 19.1 0.3 C13 A:ZI1403 5.0 16.7 1.0 CG1 A:ILE162 5.0 15.9 1.0

Fluorine binding site 3 out of 5 in the S. Aureus Ftsz in Complex with 3-(1-(5-Bromo-4-(4-(Trifluoromethyl) Phenyl)Oxazol-2-Yl)Ethoxy)-2,6-Difluorobenzamide (Compound 2)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of S. Aureus Ftsz in Complex with 3-(1-(5-Bromo-4-(4-(Trifluoromethyl) Phenyl)Oxazol-2-Yl)Ethoxy)-2,6-Difluorobenzamide (Compound 2) within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:18.6 occ:1.00 F4 A:ZI1403 0.0 18.6 1.0 C19 A:ZI1403 1.3 17.0 1.0 F5 A:ZI1403 2.1 19.3 1.0 F3 A:ZI1403 2.1 17.6 1.0 C16 A:ZI1403 2.3 16.6 1.0 C15 A:ZI1403 3.1 17.9 1.0 C17 A:ZI1403 3.2 16.2 1.0 CE A:MET98 3.3 14.7 1.0 CE A:MET218 3.5 18.0 1.0 CE2 A:PHE100 3.6 16.9 1.0 SD A:MET218 3.7 16.0 1.0 CZ A:PHE100 4.0 18.1 1.0 CG1 A:ILE197 4.1 15.3 1.0 CG2 A:VAL129 4.2 14.6 1.0 CD1 A:ILE197 4.2 16.6 1.0 CG1 A:VAL129 4.3 13.4 1.0 C14 A:ZI1403 4.4 18.3 1.0 C18 A:ZI1403 4.4 15.5 1.0 CD2 A:PHE100 4.6 15.7 1.0 CB A:VAL129 4.7 12.7 1.0 CD1 A:ILE311 4.7 22.2 1.0 SD A:MET226 4.9 15.8 0.3 SD A:MET98 4.9 14.2 1.0 C13 A:ZI1403 4.9 16.7 1.0

Fluorine binding site 4 out of 5 in the S. Aureus Ftsz in Complex with 3-(1-(5-Bromo-4-(4-(Trifluoromethyl) Phenyl)Oxazol-2-Yl)Ethoxy)-2,6-Difluorobenzamide (Compound 2)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of S. Aureus Ftsz in Complex with 3-(1-(5-Bromo-4-(4-(Trifluoromethyl) Phenyl)Oxazol-2-Yl)Ethoxy)-2,6-Difluorobenzamide (Compound 2) within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:13.7 occ:1.00 F1 A:ZI1403 0.0 13.7 1.0 C3 A:ZI1403 1.3 13.7 1.0 C4 A:ZI1403 2.3 14.1 1.0 C2 A:ZI1403 2.4 13.7 1.0 O2 A:ZI1403 2.6 15.0 1.0 C1 A:ZI1403 2.8 13.6 1.0 N1 A:ZI1403 2.9 13.3 1.0 OD1 A:ASN263 3.1 14.0 1.0 CG A:ASN263 3.2 13.5 1.0 CD1 A:LEU209 3.3 15.4 1.0 CB A:ASN263 3.4 13.5 1.0 CB A:LEU209 3.6 13.4 1.0 C7 A:ZI1403 3.6 14.5 1.0 C5 A:ZI1403 3.6 14.8 1.0 CG A:LEU209 3.7 14.5 1.0 CD1 A:LEU200 3.7 16.4 1.0 O1 A:ZI1403 3.7 14.7 1.0 C8 A:ZI1403 4.0 15.0 1.0 CG A:LEU200 4.0 15.3 1.0 ND2 A:ASN263 4.1 14.8 1.0 C6 A:ZI1403 4.1 15.4 1.0 O3 A:ZI1403 4.3 16.8 1.0 CB A:LEU200 4.5 14.1 1.0 C10 A:ZI1403 4.6 16.1 1.0 CA A:ASN263 4.7 12.8 1.0 CA A:LEU209 4.7 12.7 1.0 F2 A:ZI1403 4.7 16.4 1.0 N A:LEU209 4.7 12.9 1.0 C9 A:ZI1403 4.8 16.8 1.0 O A:LEU209 4.9 15.1 1.0 CA A:LEU200 4.9 14.0 1.0 CA A:GLY295 5.0 13.5 1.0

Fluorine binding site 5 out of 5 in the S. Aureus Ftsz in Complex with 3-(1-(5-Bromo-4-(4-(Trifluoromethyl) Phenyl)Oxazol-2-Yl)Ethoxy)-2,6-Difluorobenzamide (Compound 2)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of S. Aureus Ftsz in Complex with 3-(1-(5-Bromo-4-(4-(Trifluoromethyl) Phenyl)Oxazol-2-Yl)Ethoxy)-2,6-Difluorobenzamide (Compound 2) within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:16.4 occ:1.00 F2 A:ZI1403 0.0 16.4 1.0 C7 A:ZI1403 1.3 14.5 1.0 C2 A:ZI1403 2.3 13.7 1.0 C6 A:ZI1403 2.4 15.4 1.0 C1 A:ZI1403 2.8 13.6 1.0 O1 A:ZI1403 3.0 14.7 1.0 CG2 A:VAL297 3.1 23.1 1.0 O A:VAL203 3.2 21.7 1.0 CG1 A:VAL203 3.3 24.0 1.0 CB A:VAL203 3.4 22.9 1.0 C3 A:ZI1403 3.6 13.7 1.0 C5 A:ZI1403 3.6 14.8 1.0 C A:VAL203 3.6 20.3 1.0 N A:GLY205 3.7 16.7 1.0 CA A:CA402 3.7 15.7 1.0 N1 A:ZI1403 3.8 13.3 1.0 CA A:GLY205 3.9 16.5 1.0 C A:SER204 4.1 21.9 1.0 C4 A:ZI1403 4.1 14.1 1.0 CA A:VAL203 4.2 21.0 1.0 N A:SER204 4.3 21.6 1.0 CB A:VAL297 4.3 21.2 1.0 O A:ASP199 4.4 15.9 1.0 CG1 A:VAL297 4.4 23.4 1.0 O A:SER204 4.5 25.1 1.0 CA A:SER204 4.6 21.9 0.5 CA A:SER204 4.6 22.9 0.5 CG2 A:VAL203 4.7 23.8 1.0 F1 A:ZI1403 4.7 13.7 1.0 O A:LEU200 4.8 16.1 1.0 CA A:LEU200 4.8 14.0 1.0 OD1 A:ASN208 4.8 16.4 1.0 N A:VAL203 4.9 20.5 1.0

E.Ferrer-Gonzalez, J.Fujita, T.Yoshizawa, J.M.Nelson, A.J.Pilch, E.Hillman, M.Ozawa, N.Kuroda, H.M.Al-Tameemi, J.M.Boyd, E.J.Lavoie, H.Matsumura, D.S.Pilch. Structure-Guided Design of A Fluorescent Probe For the Visualization of Ftsz in Clinically Important Gram-Positive and Gram-Negative Bacterial Pathogens. Sci Rep V. 9 20092 2019.
ISSN: ESSN 2045-2322
PubMed: 31882782
DOI: 10.1038/S41598-019-56557-X