Bromine 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:

Fluorine	(F)	5 atoms
Calcium	(Ca)	1 atom

The binding sites of Bromine 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 Bromine atom.
In total only one binding site of Bromine was 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:

Bromine binding site 1 out of 1 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 Bromine with other atoms in the Br 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:Br403 b:19.2 occ:1.00 BR1 A:ZI1403 0.0 19.2 1.0 C12 A:ZI1403 2.0 16.9 1.0 O3 A:ZI1403 2.8 16.8 1.0 C11 A:ZI1403 3.1 16.4 1.0 O A:LEU261 3.1 14.3 1.0 C A:LEU261 3.7 12.5 1.0 C14 A:ZI1403 3.7 18.3 1.0 O A:THR309 3.7 14.3 1.0 C13 A:ZI1403 3.7 16.7 1.0 N A:ILE311 3.8 14.2 1.0 CG2 A:THR309 3.9 15.9 1.0 C10 A:ZI1403 3.9 16.1 1.0 CG A:LEU261 3.9 15.3 1.0 CD2 A:LEU261 3.9 17.4 1.0 CB A:LEU261 3.9 13.8 1.0 C A:THR309 3.9 13.0 1.0 CG2 A:ILE311 4.1 16.1 1.0 C A:VAL310 4.1 14.0 1.0 N2 A:ZI1403 4.1 16.0 1.0 CA A:VAL310 4.1 14.3 1.0 N A:VAL310 4.1 13.6 1.0 N A:MET262 4.2 11.7 1.0 CA A:MET262 4.3 13.8 1.0 CB A:THR309 4.3 15.3 1.0 CA A:LEU261 4.4 12.6 1.0 N A:ASN263 4.5 12.2 1.0 C A:MET262 4.6 12.6 1.0 CB A:ILE311 4.7 17.4 1.0 O A:VAL310 4.8 14.8 1.0 CA A:THR309 4.8 14.6 1.0 CA A:ILE311 4.8 15.1 1.0 C15 A:ZI1403 4.9 17.9 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