Fluorine in PDB 8htb: Staphylococcus Aureus Ftsz 12-316 Complexed with TXH9179

The structure of Staphylococcus Aureus Ftsz 12-316 Complexed with TXH9179, PDB code: 8htb was solved by E.Bryan, E.Ferrer-Gonzalez, H.Y.Sagong, J.Fujita, L.Mark, M.Kaul, 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)	34.05 / 1.30
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	70.445, 51.54, 86.292, 90, 108.33, 90
R / Rfree (%)	15.5 / 18.6

The structure of Staphylococcus Aureus Ftsz 12-316 Complexed with TXH9179 also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Fluorine atom in the Staphylococcus Aureus Ftsz 12-316 Complexed with TXH9179 (pdb code 8htb). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Staphylococcus Aureus Ftsz 12-316 Complexed with TXH9179, PDB code: 8htb:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Staphylococcus Aureus Ftsz 12-316 Complexed with TXH9179


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Staphylococcus Aureus Ftsz 12-316 Complexed with TXH9179 within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:19.9 occ:1.00 F1 A:ZI9403 0.0 19.9 1.0 C3 A:ZI9403 1.3 19.1 1.0 C4 A:ZI9403 2.4 22.1 1.0 C2 A:ZI9403 2.4 18.0 1.0 O2 A:ZI9403 2.7 24.7 1.0 C1 A:ZI9403 2.9 16.8 1.0 N1 A:ZI9403 3.0 16.9 1.0 CG A:ASN263 3.1 17.0 1.0 OD1 A:ASN263 3.1 17.6 1.0 CB A:ASN263 3.2 16.2 1.0 CD1 A:LEU209 3.4 19.1 1.0 CD1 A:LEU200 3.5 18.2 1.0 C5 A:ZI9403 3.6 22.5 1.0 C7 A:ZI9403 3.6 19.6 1.0 ND2 A:ASN263 3.7 18.8 1.0 O1 A:ZI9403 3.8 16.4 1.0 CG A:LEU200 3.9 18.1 1.0 CB A:LEU209 3.9 16.6 1.0 CG A:LEU209 3.9 17.3 1.0 C8 A:ZI9403 4.1 28.6 1.0 C6 A:ZI9403 4.1 22.1 1.0 CB A:LEU200 4.4 17.1 1.0 S1 A:ZI9403 4.5 30.6 1.0 O A:HOH504 4.6 38.3 1.0 CA A:ASN263 4.6 15.2 1.0 F2 A:ZI9403 4.7 22.8 1.0 CA A:LEU200 4.8 16.5 1.0 C9 A:ZI9403 4.8 28.6 1.0 CG2 A:VAL297 4.9 24.4 1.0 CD2 A:LEU261 4.9 21.4 0.4 N A:LEU209 5.0 15.5 1.0

Fluorine binding site 2 out of 2 in the Staphylococcus Aureus Ftsz 12-316 Complexed with TXH9179


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Staphylococcus Aureus Ftsz 12-316 Complexed with TXH9179 within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:22.8 occ:1.00 F2 A:ZI9403 0.0 22.8 1.0 C7 A:ZI9403 1.3 19.6 1.0 C2 A:ZI9403 2.4 18.0 1.0 C6 A:ZI9403 2.4 22.1 1.0 C1 A:ZI9403 2.8 16.8 1.0 O1 A:ZI9403 2.9 16.4 1.0 O A:VAL203 3.0 26.8 1.0 CG2 A:VAL297 3.2 24.4 1.0 N A:GLY205 3.3 17.5 1.0 CG1 A:VAL203 3.5 29.6 1.0 CA A:GLY205 3.5 17.2 1.0 C A:VAL203 3.5 25.6 1.0 C A:SER204 3.6 22.3 1.0 C5 A:ZI9403 3.6 22.5 1.0 C3 A:ZI9403 3.6 19.1 1.0 CA A:CA402 3.6 17.9 1.0 CB A:VAL203 3.6 27.9 1.0 N1 A:ZI9403 3.8 16.9 1.0 O A:SER204 4.0 26.6 1.0 C4 A:ZI9403 4.1 22.1 1.0 N A:SER204 4.1 25.1 1.0 CA A:VAL203 4.2 26.2 1.0 CA A:SER204 4.3 24.4 0.7 CA A:SER204 4.3 24.0 0.3 CB A:VAL297 4.4 21.1 1.0 CG1 A:VAL297 4.4 23.2 1.0 OD1 A:ASN208 4.6 17.6 1.0 O A:LEU200 4.6 18.4 1.0 F1 A:ZI9403 4.7 19.9 1.0 O A:ASP199 4.9 20.6 1.0 N A:VAL203 4.9 25.2 1.0 CG2 A:VAL203 5.0 28.0 1.0 C A:GLY205 5.0 17.1 1.0

E.Bryan, E.Ferrer-Gonzalez, H.Y.Sagong, J.Fujita, L.Mark, M.Kaul, E.J.Lavoie, H.Matsumura, D.S.Pilch. Structural and Antibacterial Characterization of A New Benzamide Ftsz Inhibitor with Superior Bactericidal Activity and in Vivo Efficacy Against Multidrug-Resistant Staphylococcus Aureus. Acs Chem.Biol. V. 18 629 2023.
ISSN: ESSN 1554-8937
PubMed: 36854145
DOI: 10.1021/ACSCHEMBIO.2C00934