Fluorine in PDB 6e54: Crystal Structure of Lpxc From Pseudomonas Aeruginosa in Complex with Ligand PT802

All present enzymatic activity of Crystal Structure of Lpxc From Pseudomonas Aeruginosa in Complex with Ligand PT802:
3.5.1.108;

The structure of Crystal Structure of Lpxc From Pseudomonas Aeruginosa in Complex with Ligand PT802, PDB code: 6e54 was solved by Seattle Structural Genomics Center For Infectious Disease, Seattlestructural 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)	39.58 / 1.65
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	35.640, 47.740, 48.350, 111.68, 107.87, 99.27
R / Rfree (%)	14.9 / 18.5

The structure of Crystal Structure of Lpxc From Pseudomonas Aeruginosa in Complex with Ligand PT802 also contains other interesting chemical elements:

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

The binding sites of Fluorine atom in the Crystal Structure of Lpxc From Pseudomonas Aeruginosa in Complex with Ligand PT802 (pdb code 6e54). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Lpxc From Pseudomonas Aeruginosa in Complex with Ligand PT802, PDB code: 6e54:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Lpxc From Pseudomonas Aeruginosa in Complex with Ligand PT802


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 Ligand PT802 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:17.8 occ:0.41 F14 A:HUM401 0.0 17.8 0.4 C26 A:JCG402 1.3 19.9 0.6 C13 A:HUM401 1.4 20.3 0.4 C25 A:JCG402 2.3 18.8 0.6 C12 A:JCG402 2.3 18.7 0.6 C12 A:HUM401 2.4 18.9 0.4 C15 A:HUM401 2.4 19.8 0.4 C07 A:JCG402 2.8 18.7 0.6 C08 A:JCG402 2.8 19.0 0.6 C07 A:HUM401 2.9 18.9 0.4 C08 A:HUM401 2.9 19.2 0.4 CA A:GLY209 3.2 9.9 1.0 C16 A:JCG402 3.6 23.2 0.6 C13 A:JCG402 3.6 22.1 0.6 CB A:ALA214 3.6 11.6 1.0 CD1 A:LEU18 3.6 10.5 1.0 C16 A:HUM401 3.7 23.2 0.4 C26 A:HUM401 3.7 22.7 0.4 C A:GLY209 3.7 10.5 1.0 N A:SER210 3.9 8.7 1.0 C15 A:JCG402 4.1 19.6 0.6 C06 A:JCG402 4.1 18.7 0.6 C25 A:HUM401 4.1 21.0 0.4 C09 A:JCG402 4.2 18.7 0.6 C09 A:HUM401 4.2 18.9 0.4 C06 A:HUM401 4.2 18.9 0.4 N A:GLY209 4.4 11.2 1.0 O A:GLY209 4.4 11.9 1.0 OD1 A:ASN213 4.4 8.7 1.0 CB A:ALA206 4.5 8.9 1.0 O A:SER210 4.7 10.2 1.0 F14 A:JCG402 4.7 30.1 0.6 O17 A:JCG402 4.7 23.3 0.6 O17 A:HUM401 4.8 24.1 0.4 CA A:SER210 4.9 9.8 1.0 CG2 A:VAL216 4.9 8.2 1.0 CG A:LEU18 4.9 9.3 1.0 C18 A:JCG402 4.9 27.5 0.6 C18 A:HUM401 5.0 27.7 0.4

Fluorine binding site 2 out of 2 in the Crystal Structure of Lpxc From Pseudomonas Aeruginosa in Complex with Ligand PT802


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 Ligand PT802 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:30.1 occ:0.59 F14 A:JCG402 0.0 30.1 0.6 C26 A:HUM401 1.3 22.7 0.4 C13 A:JCG402 1.4 22.1 0.6 C25 A:HUM401 2.3 21.0 0.4 C12 A:HUM401 2.3 18.9 0.4 C15 A:JCG402 2.4 19.6 0.6 C12 A:JCG402 2.4 18.7 0.6 O A:HOH678 2.6 12.8 1.0 C09 A:HUM401 2.8 18.9 0.4 C09 A:JCG402 2.8 18.7 0.6 C08 A:HUM401 2.8 19.2 0.4 C08 A:JCG402 2.9 19.0 0.6 CD1 A:LEU200 3.2 10.1 1.0 N A:PHE193 3.2 9.6 1.0 CA A:GLY192 3.4 6.4 1.0 C16 A:HUM401 3.5 23.2 0.4 C13 A:HUM401 3.6 20.3 0.4 O A:PHE193 3.6 9.2 1.0 C16 A:JCG402 3.6 23.2 0.6 C A:GLY192 3.6 8.5 1.0 C26 A:JCG402 3.7 19.9 0.6 C15 A:HUM401 4.1 19.8 0.4 C10 A:HUM401 4.1 19.1 0.4 C25 A:JCG402 4.1 18.8 0.6 C A:PHE193 4.1 8.5 1.0 C07 A:HUM401 4.1 18.9 0.4 C10 A:JCG402 4.2 19.0 0.6 O A:HOH612 4.2 23.7 1.0 C07 A:JCG402 4.2 18.7 0.6 CA A:PHE193 4.3 8.0 1.0 N A:GLY192 4.5 6.2 1.0 O A:GLY192 4.6 8.9 1.0 CB A:ASP196 4.7 11.2 1.0 O11 A:HUM401 4.7 18.1 0.4 O17 A:HUM401 4.7 24.1 0.4 CG A:LEU200 4.7 8.7 1.0 O11 A:JCG402 4.7 17.6 0.6 F14 A:HUM401 4.7 17.8 0.4 O17 A:JCG402 4.7 23.3 0.6 CB A:ALA206 4.8 8.9 1.0 CD1 A:ILE197 4.8 12.2 1.0

S.L.Delker, S.J.Mayclin, J.N.Phan, J.Abendroth, D.Lorimer, T.E.Edwards. Crystal Structure of Lpxc From Pseudomonas Aeruginosa in Complex with Ligand PT802 To Be Published.