Fluorine in PDB 6wii: Crystal Structure of the K. Pneumoniae Lpxh/Jh-Lph-41 Complex

All present enzymatic activity of Crystal Structure of the K. Pneumoniae Lpxh/Jh-Lph-41 Complex:
3.6.1.54;

The structure of Crystal Structure of the K. Pneumoniae Lpxh/Jh-Lph-41 Complex, PDB code: 6wii was solved by C.S.Cochrane, J.Cho, B.A.Fenton, P.Zhou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.77 / 1.85
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	105.710, 105.710, 53.650, 90.00, 90.00, 120.00
R / Rfree (%)	16 / 18.7

The structure of Crystal Structure of the K. Pneumoniae Lpxh/Jh-Lph-41 Complex also contains other interesting chemical elements:

Manganese	(Mn)	2 atoms
Chlorine	(Cl)	1 atom

The binding sites of Fluorine atom in the Crystal Structure of the K. Pneumoniae Lpxh/Jh-Lph-41 Complex (pdb code 6wii). 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 the K. Pneumoniae Lpxh/Jh-Lph-41 Complex, PDB code: 6wii:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of the K. Pneumoniae Lpxh/Jh-Lph-41 Complex


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 the K. Pneumoniae Lpxh/Jh-Lph-41 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:46.8 occ:1.00 F36 A:U2V301 0.0 46.8 1.0 C35 A:U2V301 1.4 41.8 1.0 F37 A:U2V301 2.2 52.0 1.0 F38 A:U2V301 2.2 50.5 1.0 C31 A:U2V301 2.3 32.6 1.0 C30 A:U2V301 2.9 30.4 1.0 C32 A:U2V301 3.4 27.4 1.0 CG2 A:ILE152 3.6 31.3 1.0 CD1 A:PHE141 3.8 24.8 1.0 CE1 A:PHE141 4.1 26.9 1.0 C02 A:U2V301 4.2 25.8 1.0 CD1 A:ILE152 4.3 31.8 1.0 C33 A:U2V301 4.6 32.7 1.0 SD A:MET156 4.6 43.6 1.0 CB A:ILE152 4.8 29.7 1.0 CG1 A:ILE152 4.9 33.8 1.0 C01 A:U2V301 4.9 25.4 1.0 CG A:PHE141 4.9 27.0 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of the K. Pneumoniae Lpxh/Jh-Lph-41 Complex


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 the K. Pneumoniae Lpxh/Jh-Lph-41 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:52.0 occ:1.00 F37 A:U2V301 0.0 52.0 1.0 C35 A:U2V301 1.4 41.8 1.0 F36 A:U2V301 2.2 46.8 1.0 F38 A:U2V301 2.2 50.5 1.0 C31 A:U2V301 2.3 32.6 1.0 C30 A:U2V301 2.9 30.4 1.0 C32 A:U2V301 3.5 27.4 1.0 SD A:MET156 3.8 43.6 1.0 C02 A:U2V301 4.2 25.8 1.0 CE A:MET156 4.4 49.3 1.0 C33 A:U2V301 4.6 32.7 1.0 CG2 A:ILE152 4.7 31.3 1.0 C01 A:U2V301 4.9 25.4 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of the K. Pneumoniae Lpxh/Jh-Lph-41 Complex


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 the K. Pneumoniae Lpxh/Jh-Lph-41 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:50.5 occ:1.00 F38 A:U2V301 0.0 50.5 1.0 C35 A:U2V301 1.4 41.8 1.0 F36 A:U2V301 2.2 46.8 1.0 F37 A:U2V301 2.2 52.0 1.0 C31 A:U2V301 2.4 32.6 1.0 C32 A:U2V301 2.7 27.4 1.0 C30 A:U2V301 3.6 30.4 1.0 C33 A:U2V301 4.1 32.7 1.0 C02 A:U2V301 4.7 25.8 1.0 CG2 A:ILE137 4.7 40.4 1.0 CD1 A:PHE141 4.9 24.8 1.0 C01 A:U2V301 4.9 25.4 1.0

S.H.Kwak, C.S.Cochrane, A.F.Ennis, W.Y.Lim, C.G.Webster, J.Cho, B.A.Fenton, P.Zhou, J.Hong. Synthesis and Evaluation of Sulfonyl Piperazine Lpxh Inhibitors. Bioorg.Chem. V. 102 04055 2020.
ISSN: ISSN 0045-2068
PubMed: 32663666
DOI: 10.1016/J.BIOORG.2020.104055