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Fluorine in PDB 5xdt: Staphylococcus Aureus Ftsz 12-316 Complexed with TXA707

Protein crystallography data

The structure of Staphylococcus Aureus Ftsz 12-316 Complexed with TXA707, PDB code: 5xdt 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) 40.95 / 1.30
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 70.553, 51.193, 86.449, 90.00, 108.68, 90.00
R / Rfree (%) 13.6 / 16.8

Other elements in 5xdt:

The structure of Staphylococcus Aureus Ftsz 12-316 Complexed with TXA707 also contains other interesting chemical elements:

Calcium (Ca) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Staphylococcus Aureus Ftsz 12-316 Complexed with TXA707 (pdb code 5xdt). 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 TXA707, PDB code: 5xdt:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5;

Fluorine binding site 1 out of 5 in 5xdt

Go back to Fluorine Binding Sites List in 5xdt
Fluorine binding site 1 out of 5 in the Staphylococcus Aureus Ftsz 12-316 Complexed with TXA707


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 TXA707 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F403

b:39.2
occ:0.80
F5 A:ZI7403 0.0 39.2 0.8
C15 A:ZI7403 1.3 36.2 0.8
CE A:MET226 1.7 31.9 0.2
F4 A:ZI7403 2.1 41.8 0.8
F3 A:ZI7403 2.1 36.2 0.8
C12 A:ZI7403 2.4 35.6 0.8
C11 A:ZI7403 3.0 39.5 0.8
CE A:MET218 3.2 17.4 0.7
SD A:MET226 3.3 34.5 0.2
C13 A:ZI7403 3.5 32.5 0.8
SD A:MET218 3.5 16.8 0.7
CE A:MET218 3.5 21.7 0.3
CD1 A:ILE311 3.6 20.1 0.2
CG A:MET226 3.7 32.7 0.2
CD1 A:ILE311 3.8 25.4 0.8
CG1 A:ILE311 3.8 19.7 0.2
CG2 A:ILE311 4.0 22.7 0.8
CG A:MET226 4.0 39.0 0.8
CG2 A:ILE311 4.1 17.8 0.2
SD A:MET218 4.2 23.1 0.3
N3 A:ZI7403 4.2 36.0 0.8
CG1 A:ILE311 4.3 26.0 0.8
CB A:MET226 4.4 33.4 0.8
CB A:MET226 4.4 31.4 0.2
CD1 A:ILE197 4.5 27.6 0.2
SD A:MET226 4.5 49.0 0.8
CB A:ILE311 4.6 19.0 0.2
C14 A:ZI7403 4.6 30.8 0.8
CB A:ILE311 4.7 22.5 0.8
CD1 A:ILE162 4.9 27.2 1.0
C10 A:ZI7403 4.9 33.3 0.8

Fluorine binding site 2 out of 5 in 5xdt

Go back to Fluorine Binding Sites List in 5xdt
Fluorine binding site 2 out of 5 in the Staphylococcus Aureus Ftsz 12-316 Complexed with TXA707


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 TXA707 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F403

b:36.2
occ:0.80
F3 A:ZI7403 0.0 36.2 0.8
C15 A:ZI7403 1.3 36.2 0.8
F4 A:ZI7403 2.1 41.8 0.8
CE A:MET226 2.1 31.9 0.2
F5 A:ZI7403 2.1 39.2 0.8
C12 A:ZI7403 2.4 35.6 0.8
C13 A:ZI7403 2.8 32.5 0.8
SD A:MET226 3.0 34.5 0.2
CA A:GLY193 3.2 21.4 1.0
O A:GLY193 3.2 22.3 1.0
C A:GLY193 3.4 20.1 1.0
C11 A:ZI7403 3.6 39.5 0.8
CD1 A:ILE197 3.7 27.6 0.2
CG A:MET226 3.9 32.7 0.2
CE2 A:PHE100 3.9 21.5 1.0
SD A:MET226 4.0 49.0 0.8
CZ A:PHE100 4.2 24.6 1.0
C14 A:ZI7403 4.2 30.8 0.8
CG1 A:ILE197 4.2 24.8 0.8
CG A:MET226 4.4 39.0 0.8
N A:VAL194 4.4 20.1 1.0
N A:GLY193 4.6 20.6 1.0
CD1 A:ILE197 4.7 27.5 0.8
CG1 A:ILE197 4.7 26.8 0.2
N3 A:ZI7403 4.7 36.0 0.8
CD1 A:ILE311 4.8 25.4 0.8
CD1 A:ILE311 4.8 20.1 0.2
CE A:MET226 4.8 45.2 0.8
O A:HOH665 4.9 22.1 0.2
C10 A:ZI7403 5.0 33.3 0.8

Fluorine binding site 3 out of 5 in 5xdt

Go back to Fluorine Binding Sites List in 5xdt
Fluorine binding site 3 out of 5 in the Staphylococcus Aureus Ftsz 12-316 Complexed with TXA707


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 TXA707 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F403

b:41.8
occ:0.80
F4 A:ZI7403 0.0 41.8 0.8
C15 A:ZI7403 1.3 36.2 0.8
F5 A:ZI7403 2.1 39.2 0.8
F3 A:ZI7403 2.1 36.2 0.8
C12 A:ZI7403 2.3 35.6 0.8
C11 A:ZI7403 2.9 39.5 0.8
CE A:MET226 3.1 31.9 0.2
CD1 A:ILE197 3.2 27.6 0.2
CE A:MET98 3.3 18.4 1.0
SD A:MET218 3.4 16.8 0.7
C13 A:ZI7403 3.5 32.5 0.8
CG1 A:ILE197 3.7 24.8 0.8
CD1 A:ILE197 3.7 27.5 0.8
CE A:MET218 3.7 17.4 0.7
CE A:MET218 3.8 21.7 0.3
CZ A:PHE100 3.9 24.6 1.0
CG1 A:ILE197 3.9 26.8 0.2
CE2 A:PHE100 3.9 21.5 1.0
N3 A:ZI7403 4.1 36.0 0.8
CD1 A:ILE311 4.4 20.1 0.2
O A:GLY193 4.5 22.3 1.0
C14 A:ZI7403 4.6 30.8 0.8
SD A:MET98 4.6 17.3 1.0
SD A:MET226 4.6 34.5 0.2
CG1 A:VAL214 4.8 16.7 1.0
CG2 A:VAL129 4.8 16.9 1.0
SD A:MET218 4.8 23.1 0.3
C10 A:ZI7403 4.9 33.3 0.8
CB A:ILE197 4.9 23.8 0.2
C A:GLY193 5.0 20.1 1.0

Fluorine binding site 4 out of 5 in 5xdt

Go back to Fluorine Binding Sites List in 5xdt
Fluorine binding site 4 out of 5 in the Staphylococcus Aureus Ftsz 12-316 Complexed with TXA707


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 TXA707 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F403

b:22.4
occ:0.80
F2 A:ZI7403 0.0 22.4 0.8
C3 A:ZI7403 1.3 20.9 0.8
C4 A:ZI7403 2.3 24.2 0.8
C2 A:ZI7403 2.3 19.5 0.8
O2 A:ZI7403 2.6 31.5 0.8
C1 A:ZI7403 2.9 18.1 0.8
N1 A:ZI7403 3.0 17.2 0.8
OD1 A:ASN263 3.1 20.1 1.0
CG A:ASN263 3.1 18.5 1.0
CB A:ASN263 3.2 17.6 1.0
CD1 A:LEU209 3.4 23.5 1.0
C5 A:ZI7403 3.6 25.2 0.8
C7 A:ZI7403 3.6 20.2 0.8
CD1 A:LEU200 3.7 34.1 1.0
O1 A:ZI7403 3.8 19.0 0.8
CB A:LEU209 3.8 19.3 1.0
CG A:LEU209 3.9 20.2 1.0
ND2 A:ASN263 3.9 20.5 1.0
C8 A:ZI7403 3.9 37.3 0.8
C6 A:ZI7403 4.1 21.9 0.8
S1 A:ZI7403 4.4 33.1 0.8
CA A:ASN263 4.4 16.9 1.0
CD2 A:LEU261 4.6 26.8 1.0
C9 A:ZI7403 4.6 32.7 0.8
CG A:LEU200 4.6 28.7 1.0
F1 A:ZI7403 4.7 22.1 0.8
CB A:LEU200 4.8 25.7 1.0
CA A:LEU209 5.0 17.9 1.0

Fluorine binding site 5 out of 5 in 5xdt

Go back to Fluorine Binding Sites List in 5xdt
Fluorine binding site 5 out of 5 in the Staphylococcus Aureus Ftsz 12-316 Complexed with TXA707


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 TXA707 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F403

b:22.1
occ:0.80
F1 A:ZI7403 0.0 22.1 0.8
C7 A:ZI7403 1.3 20.2 0.8
C2 A:ZI7403 2.3 19.5 0.8
C6 A:ZI7403 2.3 21.9 0.8
C1 A:ZI7403 2.8 18.1 0.8
O1 A:ZI7403 2.8 19.0 0.8
O A:VAL203 3.1 24.7 1.0
CG2 A:VAL297 3.1 22.3 1.0
CG1 A:VAL203 3.4 26.2 1.0
CB A:VAL203 3.4 25.4 1.0
CA A:CA402 3.5 21.1 1.0
C3 A:ZI7403 3.6 20.9 0.8
C5 A:ZI7403 3.6 25.2 0.8
C A:VAL203 3.6 21.8 1.0
N1 A:ZI7403 3.8 17.2 0.8
N A:GLY205 3.8 19.2 1.0
CA A:VAL203 4.1 23.5 1.0
CA A:GLY205 4.1 18.6 1.0
C4 A:ZI7403 4.1 24.2 0.8
C A:SER204 4.2 23.6 1.0
O A:ASP199 4.2 21.8 1.0
N A:SER204 4.4 23.5 1.0
CB A:VAL297 4.5 19.9 1.0
CA A:LEU200 4.5 22.0 1.0
O A:LEU200 4.5 23.9 1.0
O A:SER204 4.6 27.5 1.0
OD1 A:ASN208 4.6 19.7 1.0
CG2 A:VAL203 4.7 25.7 1.0
O A:HOH739 4.7 36.5 1.0
N A:VAL203 4.7 23.7 1.0
CA A:SER204 4.7 24.3 0.7
F2 A:ZI7403 4.7 22.4 0.8
CA A:SER204 4.7 24.2 0.3
CG1 A:VAL297 4.7 21.3 1.0
C A:ASP199 4.9 20.8 1.0
C A:LEU200 4.9 23.2 1.0

Reference:

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
Page generated: Thu Aug 1 16:52:32 2024

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