Fluorine in PDB 7ss7: Crystal Structure of Klebsiella Lpxh in Complex with Jh-Lph-50

All present enzymatic activity of Crystal Structure of Klebsiella Lpxh in Complex with Jh-Lph-50:
3.6.1.54;

The structure of Crystal Structure of Klebsiella Lpxh in Complex with Jh-Lph-50, PDB code: 7ss7 was solved by J.Cho, C.S.Cochrane, P.Zhou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.32 / 1.73
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	106.53, 106.53, 53.56, 90, 90, 120
R / Rfree (%)	16.8 / 19.3

The structure of Crystal Structure of Klebsiella Lpxh in Complex with Jh-Lph-50 also contains other interesting chemical elements:

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

The binding sites of Fluorine atom in the Crystal Structure of Klebsiella Lpxh in Complex with Jh-Lph-50 (pdb code 7ss7). 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 Klebsiella Lpxh in Complex with Jh-Lph-50, PDB code: 7ss7:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Klebsiella Lpxh in Complex with Jh-Lph-50


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 Klebsiella Lpxh in Complex with Jh-Lph-50 within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:37.1 occ:1.00 F37 A:BN8303 0.0 37.1 1.0 C36 A:BN8303 1.3 32.1 1.0 F39 A:BN8303 2.2 39.0 1.0 F38 A:BN8303 2.2 40.8 1.0 C32 A:BN8303 2.3 23.4 1.0 C31 A:BN8303 2.9 22.6 1.0 CE A:MET156 3.0 41.0 0.5 C33 A:BN8303 3.4 24.6 1.0 O2 A:EDO309 4.0 57.2 1.0 C02 A:BN8303 4.2 18.0 1.0 SD A:MET156 4.2 32.7 0.5 SD A:MET156 4.3 33.3 0.5 CE A:MET156 4.5 30.1 0.5 C2 A:EDO309 4.5 59.9 1.0 C34 A:BN8303 4.5 23.0 1.0 C01 A:BN8303 4.9 20.7 1.0 CG2 A:ILE152 4.9 25.3 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Klebsiella Lpxh in Complex with Jh-Lph-50


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 Klebsiella Lpxh in Complex with Jh-Lph-50 within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:40.8 occ:1.00 F38 A:BN8303 0.0 40.8 1.0 C36 A:BN8303 1.4 32.1 1.0 F39 A:BN8303 2.2 39.0 1.0 F37 A:BN8303 2.2 37.1 1.0 C32 A:BN8303 2.4 23.4 1.0 C33 A:BN8303 2.7 24.6 1.0 C31 A:BN8303 3.6 22.6 1.0 C2 A:EDO309 4.0 59.9 1.0 C34 A:BN8303 4.1 23.0 1.0 O2 A:EDO309 4.3 57.2 1.0 CG2 A:ILE137 4.7 30.9 1.0 C02 A:BN8303 4.7 18.0 1.0 CD1 A:PHE141 4.7 19.6 1.0 C01 A:BN8303 4.9 20.7 1.0 C1 A:EDO309 5.0 56.7 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Klebsiella Lpxh in Complex with Jh-Lph-50


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 Klebsiella Lpxh in Complex with Jh-Lph-50 within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:39.0 occ:1.00 F39 A:BN8303 0.0 39.0 1.0 C36 A:BN8303 1.4 32.1 1.0 F37 A:BN8303 2.2 37.1 1.0 F38 A:BN8303 2.2 40.8 1.0 C32 A:BN8303 2.4 23.4 1.0 C31 A:BN8303 2.9 22.6 1.0 C33 A:BN8303 3.4 24.6 1.0 CE A:MET156 3.7 41.0 0.5 CG2 A:ILE152 3.8 25.3 1.0 CD1 A:PHE141 3.8 19.6 1.0 O2 A:EDO309 3.8 57.2 1.0 C2 A:EDO309 4.0 59.9 1.0 CE1 A:PHE141 4.1 19.7 1.0 C02 A:BN8303 4.2 18.0 1.0 CD1 A:ILE152 4.3 24.4 1.0 C1 A:EDO309 4.6 56.7 1.0 C34 A:BN8303 4.6 23.0 1.0 CG A:PHE141 4.9 19.2 1.0 C01 A:BN8303 4.9 20.7 1.0 CB A:ILE152 4.9 21.7 1.0 SD A:MET156 5.0 32.7 0.5 CG1 A:ILE152 5.0 22.0 1.0

S.H.Kwaka, C.S.Cochrane, J.Cho, P.A.Dome, A.F.Ennis, J.H.Kim, P.Zhou, J.Hong. Development of Lpxh Inhibitors Chelating the Active Site Di-Manganese Metal Cluster of Lpxh Chemmedchem 2023.
ISSN: ESSN 1860-7187