Fluorine in PDB 5xdu: Staphylococcus Aureus Ftsz 12-316 Complexed with TXA6101

The structure of Staphylococcus Aureus Ftsz 12-316 Complexed with TXA6101, PDB code: 5xdu was solved by J.Fujita, Y.Maeda, E.Mizohata, T.Inoue, M.Kaul, A.K.Parhi, E.J.Lavoie, D.S.Pilch, H.Matsumura, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.90 / 2.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	70.759, 51.574, 86.661, 90.00, 108.75, 90.00
R / Rfree (%)	20.1 / 23.9

The structure of Staphylococcus Aureus Ftsz 12-316 Complexed with TXA6101 also contains other interesting chemical elements:

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

The binding sites of Fluorine atom in the Staphylococcus Aureus Ftsz 12-316 Complexed with TXA6101 (pdb code 5xdu). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 5 binding sites of Fluorine where determined in the Staphylococcus Aureus Ftsz 12-316 Complexed with TXA6101, PDB code: 5xdu:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5;

Fluorine binding site 1 out of 5 in the Staphylococcus Aureus Ftsz 12-316 Complexed with TXA6101


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 TXA6101 within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:44.1 occ:1.00 F4 A:ZI6403 0.0 44.1 1.0 C18 A:ZI6403 1.3 44.3 1.0 F3 A:ZI6403 2.2 41.2 1.0 F5 A:ZI6403 2.2 42.9 1.0 C15 A:ZI6403 2.3 42.7 1.0 CD1 A:ILE197 3.0 36.4 1.0 C14 A:ZI6403 3.1 44.2 1.0 C16 A:ZI6403 3.2 42.6 1.0 CE A:MET218 3.3 32.8 1.0 CE A:MET98 3.5 26.4 1.0 CE2 A:PHE100 3.5 27.5 1.0 SD A:MET218 3.7 30.9 1.0 CZ A:PHE100 3.8 27.5 1.0 CG2 A:VAL129 4.1 25.0 1.0 C13 A:ZI6403 4.4 41.8 1.0 CG1 A:VAL129 4.4 24.1 1.0 CG1 A:ILE197 4.4 33.4 1.0 C17 A:ZI6403 4.4 41.3 1.0 CD2 A:PHE100 4.7 26.4 1.0 CB A:VAL129 4.7 23.6 1.0 SD A:MET98 4.9 27.0 1.0 C12 A:ZI6403 4.9 41.5 1.0

Fluorine binding site 2 out of 5 in the Staphylococcus Aureus Ftsz 12-316 Complexed with TXA6101


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 TXA6101 within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:42.9 occ:1.00 F5 A:ZI6403 0.0 42.9 1.0 C18 A:ZI6403 1.3 44.3 1.0 F3 A:ZI6403 2.1 41.2 1.0 F4 A:ZI6403 2.2 44.1 1.0 C15 A:ZI6403 2.4 42.7 1.0 C16 A:ZI6403 2.7 42.6 1.0 C14 A:ZI6403 3.7 44.2 1.0 CE2 A:PHE100 3.7 27.5 1.0 SD A:MET226 3.8 51.6 1.0 CA A:GLY193 3.8 29.5 1.0 C17 A:ZI6403 4.1 41.3 1.0 C A:GLY193 4.2 27.9 1.0 CD1 A:ILE162 4.3 27.8 1.0 CD1 A:ILE197 4.3 36.4 1.0 O A:GLY193 4.3 28.7 1.0 CZ A:PHE100 4.4 27.5 1.0 CG A:MET226 4.5 43.6 1.0 CD2 A:PHE100 4.7 26.4 1.0 CE A:MET218 4.7 32.8 1.0 C13 A:ZI6403 4.8 41.8 1.0 CG1 A:VAL129 4.8 24.1 1.0 N A:VAL194 4.9 25.6 1.0 C12 A:ZI6403 4.9 41.5 1.0

Fluorine binding site 3 out of 5 in the Staphylococcus Aureus Ftsz 12-316 Complexed with TXA6101


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Staphylococcus Aureus Ftsz 12-316 Complexed with TXA6101 within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:41.2 occ:1.00 F3 A:ZI6403 0.0 41.2 1.0 C18 A:ZI6403 1.3 44.3 1.0 F5 A:ZI6403 2.1 42.9 1.0 F4 A:ZI6403 2.2 44.1 1.0 C15 A:ZI6403 2.4 42.7 1.0 C14 A:ZI6403 3.0 44.2 1.0 CE A:MET218 3.0 32.8 1.0 CD1 A:ILE311 3.4 32.9 1.0 C16 A:ZI6403 3.5 42.6 1.0 CD1 A:ILE162 3.9 27.8 1.0 SD A:MET218 3.9 30.9 1.0 CG A:MET226 4.2 43.6 1.0 CG1 A:ILE311 4.3 30.5 1.0 C13 A:ZI6403 4.3 41.8 1.0 SD A:MET226 4.4 51.6 1.0 CG1 A:VAL129 4.4 24.1 1.0 CB A:MET226 4.7 39.6 1.0 C17 A:ZI6403 4.7 41.3 1.0 CB A:ILE311 4.8 30.6 1.0 CD1 A:ILE197 4.9 36.4 1.0 CG1 A:ILE162 5.0 25.8 1.0 CG2 A:VAL129 5.0 25.0 1.0

Fluorine binding site 4 out of 5 in the Staphylococcus Aureus Ftsz 12-316 Complexed with TXA6101


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Staphylococcus Aureus Ftsz 12-316 Complexed with TXA6101 within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:29.1 occ:1.00 F2 A:ZI6403 0.0 29.1 1.0 C3 A:ZI6403 1.3 27.9 1.0 C2 A:ZI6403 2.4 28.4 1.0 C4 A:ZI6403 2.5 30.1 1.0 O2 A:ZI6403 2.8 31.8 1.0 C1 A:ZI6403 2.8 28.3 1.0 N1 A:ZI6403 3.0 27.1 1.0 CD1 A:LEU209 3.2 20.9 1.0 OD1 A:ASN263 3.2 26.0 1.0 CG A:ASN263 3.3 24.8 1.0 CB A:ASN263 3.3 23.6 1.0 CB A:LEU209 3.6 21.4 1.0 CG A:LEU209 3.6 21.3 1.0 CD1 A:LEU200 3.7 32.5 1.0 O1 A:ZI6403 3.7 28.3 1.0 C7 A:ZI6403 3.7 28.8 1.0 C5 A:ZI6403 3.8 30.1 1.0 CG A:LEU200 3.9 30.3 1.0 ND2 A:ASN263 4.2 24.1 1.0 C6 A:ZI6403 4.2 28.6 1.0 C8 A:ZI6403 4.2 35.7 1.0 O3 A:ZI6403 4.4 41.3 1.0 CB A:LEU200 4.4 29.0 1.0 CA A:ASN263 4.6 22.6 1.0 C9 A:ZI6403 4.7 36.7 1.0 CA A:LEU209 4.7 22.2 1.0 N A:LEU209 4.7 23.4 1.0 CA A:LEU200 4.8 27.6 1.0 F1 A:ZI6403 4.8 29.9 1.0 O A:LEU209 5.0 21.8 1.0 CA A:GLY295 5.0 22.3 1.0

Fluorine binding site 5 out of 5 in the Staphylococcus Aureus Ftsz 12-316 Complexed with TXA6101


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Staphylococcus Aureus Ftsz 12-316 Complexed with TXA6101 within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:29.9 occ:1.00 F1 A:ZI6403 0.0 29.9 1.0 C7 A:ZI6403 1.3 28.8 1.0 C2 A:ZI6403 2.4 28.4 1.0 C6 A:ZI6403 2.4 28.6 1.0 C1 A:ZI6403 2.9 28.3 1.0 CG2 A:VAL297 3.1 30.8 1.0 O1 A:ZI6403 3.2 28.3 1.0 O A:VAL203 3.3 29.0 1.0 CG1 A:VAL203 3.3 38.1 1.0 CB A:VAL203 3.4 36.8 1.0 C5 A:ZI6403 3.7 30.1 1.0 C3 A:ZI6403 3.7 27.9 1.0 C A:VAL203 3.7 34.7 1.0 N A:GLY205 3.8 29.6 1.0 N1 A:ZI6403 3.8 27.1 1.0 CA A:GLY205 3.9 29.0 1.0 CG1 A:VAL297 4.0 29.9 1.0 CA A:CA402 4.0 25.8 1.0 CB A:VAL297 4.1 30.4 1.0 C A:SER204 4.1 34.1 1.0 CA A:VAL203 4.2 35.2 1.0 C4 A:ZI6403 4.2 30.1 1.0 O A:SER204 4.4 33.4 1.0 O A:ASP199 4.4 27.5 1.0 N A:SER204 4.5 36.8 1.0 CG2 A:VAL203 4.7 36.7 1.0 F2 A:ZI6403 4.8 29.1 1.0 CA A:SER204 4.8 37.1 1.0 CA A:LEU200 4.9 27.6 1.0 N A:VAL203 4.9 33.8 1.0 O A:LEU200 5.0 25.4 1.0

J.Fujita, Y.Maeda, E.Mizohata, T.Inoue, M.Kaul, A.K.Parhi, E.J.Lavoie, D.S.Pilch, H.Matsumura. Structural Flexibility of An Inhibitor Overcomes Drug Resistance Mutations in Staphylococcus Aureus Ftsz Acs Chem. Biol. V. 12 1947 2017.
ISSN: ESSN 1554-8937
PubMed: 28621933
DOI: 10.1021/ACSCHEMBIO.7B00323