Fluorine in PDB 5upg: Crystal Structure of Lpxc From Pseudomonas Aeruginosa in Complex with Pf-5081090

All present enzymatic activity of Crystal Structure of Lpxc From Pseudomonas Aeruginosa in Complex with Pf-5081090:
3.5.1.108;

The structure of Crystal Structure of Lpxc From Pseudomonas Aeruginosa in Complex with Pf-5081090, PDB code: 5upg was solved by Seattle Structural Genomics Center For Infectious Disease (Ssgcid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.91 / 1.70
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	35.840, 47.400, 48.150, 111.27, 109.12, 98.12
R / Rfree (%)	14.7 / 18.6

The structure of Crystal Structure of Lpxc From Pseudomonas Aeruginosa in Complex with Pf-5081090 also contains other interesting chemical elements:

Chlorine	(Cl)	1 atom
Zinc	(Zn)	2 atoms

The binding sites of Fluorine atom in the Crystal Structure of Lpxc From Pseudomonas Aeruginosa in Complex with Pf-5081090 (pdb code 5upg). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Lpxc From Pseudomonas Aeruginosa in Complex with Pf-5081090, PDB code: 5upg:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Lpxc From Pseudomonas Aeruginosa in Complex with Pf-5081090


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Lpxc From Pseudomonas Aeruginosa in Complex with Pf-5081090 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:5.4 occ:0.20 F08 A:8GJ401 0.0 5.4 0.2 C05 A:8GJ401 1.3 6.2 0.8 C07 A:8GJ401 1.4 6.4 0.2 C04 A:8GJ401 2.2 5.8 0.8 C09 A:8GJ401 2.3 6.5 0.2 C06 A:8GJ401 2.4 6.8 0.2 O A:HOH672 2.4 10.7 1.0 C06 A:8GJ401 2.4 6.0 0.8 C28 A:8GJ401 2.9 6.3 0.8 C10 A:8GJ401 2.9 6.9 0.2 C10 A:8GJ401 2.9 7.9 0.8 C28 A:8GJ401 2.9 6.7 0.2 N A:PHE193 3.1 7.5 1.0 CD1 A:LEU200 3.2 9.9 1.0 CA A:GLY192 3.3 5.1 1.0 C A:GLY192 3.5 5.5 1.0 C03 A:8GJ401 3.5 8.6 0.8 C03 A:8GJ401 3.6 8.1 0.2 C07 A:8GJ401 3.6 8.0 0.8 O A:PHE193 3.6 8.6 1.0 C05 A:8GJ401 3.6 7.1 0.2 O A:HOH700 3.9 18.7 1.0 C09 A:8GJ401 4.0 6.4 0.8 C04 A:8GJ401 4.1 7.3 0.2 C26 A:8GJ401 4.1 6.2 0.8 C11 A:8GJ401 4.1 6.6 0.2 C A:PHE193 4.1 8.7 1.0 C26 A:8GJ401 4.2 6.7 0.2 C11 A:8GJ401 4.2 5.9 0.8 CA A:PHE193 4.2 8.1 1.0 N A:GLY192 4.5 4.9 1.0 O A:GLY192 4.6 7.0 1.0 O02 A:8GJ401 4.6 9.9 0.8 CB A:ASP196 4.7 10.5 1.0 CG A:LEU200 4.7 8.6 1.0 O27 A:8GJ401 4.7 8.7 0.8 O02 A:8GJ401 4.7 10.2 0.2 F08 A:8GJ401 4.8 4.9 0.8 O27 A:8GJ401 4.8 8.2 0.2 OD2 A:ASP196 4.9 17.1 1.0 O A:HOH675 4.9 12.8 1.0 CB A:PHE193 5.0 6.4 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Lpxc From Pseudomonas Aeruginosa in Complex with Pf-5081090


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Lpxc From Pseudomonas Aeruginosa in Complex with Pf-5081090 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:4.9 occ:0.80 F08 A:8GJ401 0.0 4.9 0.8 C05 A:8GJ401 1.4 7.1 0.2 C07 A:8GJ401 1.4 8.0 0.8 C04 A:8GJ401 2.3 7.3 0.2 C09 A:8GJ401 2.3 6.4 0.8 C06 A:8GJ401 2.4 6.0 0.8 C06 A:8GJ401 2.4 6.8 0.2 C11 A:8GJ401 2.8 6.6 0.2 C10 A:8GJ401 2.9 6.9 0.2 C11 A:8GJ401 2.9 5.9 0.8 C10 A:8GJ401 2.9 7.9 0.8 CA A:GLY209 3.3 9.2 1.0 CB A:ALA214 3.5 8.7 1.0 C03 A:8GJ401 3.6 8.1 0.2 C03 A:8GJ401 3.6 8.6 0.8 C05 A:8GJ401 3.6 6.2 0.8 C07 A:8GJ401 3.6 6.4 0.2 CD1 A:LEU18 3.7 6.6 1.0 C A:GLY209 3.7 7.5 1.0 N A:SER210 3.8 7.1 1.0 C12 A:8GJ401 4.0 7.5 0.2 C04 A:8GJ401 4.1 5.8 0.8 C09 A:8GJ401 4.1 6.5 0.2 C28 A:8GJ401 4.1 6.7 0.2 C12 A:8GJ401 4.1 7.4 0.8 C28 A:8GJ401 4.1 6.3 0.8 O A:GLY209 4.4 10.9 1.0 OD1 A:ASN213 4.5 10.6 1.0 N A:GLY209 4.5 9.1 1.0 CB A:ALA206 4.5 9.0 1.0 O A:SER210 4.6 9.2 1.0 O02 A:8GJ401 4.6 10.2 0.2 O02 A:8GJ401 4.7 9.9 0.8 F08 A:8GJ401 4.8 5.4 0.2 CG2 A:VAL216 4.8 6.1 1.0 C01 A:8GJ401 4.8 7.9 0.2 CA A:SER210 4.8 11.8 1.0 N13 A:8GJ401 5.0 6.1 0.2 CA A:ALA214 5.0 6.2 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Lpxc From Pseudomonas Aeruginosa in Complex with Pf-5081090


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Lpxc From Pseudomonas Aeruginosa in Complex with Pf-5081090 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:32.8 occ:1.00 F08 A:8GJ402 0.0 32.8 1.0 C07 A:8GJ402 1.4 26.3 1.0 C09 A:8GJ402 2.3 25.2 1.0 C06 A:8GJ402 2.4 26.6 1.0 C28 A:8GJ402 2.8 17.9 1.0 C10 A:8GJ402 2.9 20.6 1.0 CA A:GLY85 3.3 6.8 1.0 O A:ALA84 3.4 6.9 1.0 C03 A:8GJ402 3.6 24.6 1.0 C05 A:8GJ402 3.6 28.6 1.0 C A:ALA84 3.7 7.4 1.0 N A:GLY85 3.7 6.0 1.0 CE2 A:PHE152 4.0 14.7 1.0 C04 A:8GJ402 4.1 21.6 1.0 C26 A:8GJ402 4.1 23.6 1.0 CG2 A:ILE243 4.1 4.7 1.0 C11 A:8GJ402 4.2 21.2 1.0 CD2 A:PHE152 4.2 10.2 1.0 O A:HOH512 4.2 29.6 1.0 C A:GLY85 4.3 8.1 1.0 O A:GLY85 4.4 8.7 1.0 CB A:ALA84 4.5 5.5 1.0 O02 A:8GJ402 4.7 22.1 1.0 CA A:ALA84 4.7 8.1 1.0 O27 A:8GJ402 4.7 23.4 1.0 CD2 A:PHE181 4.7 4.8 1.0 CD1 A:ILE243 4.9 9.2 1.0 C01 A:8GJ402 4.9 27.4 1.0 CG A:PHE181 5.0 7.1 1.0 CZ A:PHE152 5.0 13.6 1.0

J.N.Phan, S.L.Delker, D.D.Lorimer, T.E.Edwards. Crystal Structure of Lpxc From Pseudomonas Aeruginosa in Complex with Pf-5081090 To Be Published.