Chlorine in PDB 5n8c: Crystal Structure of Pseudomonas Aeruginosa Lpxc Complexed with Inhibitor

All present enzymatic activity of Crystal Structure of Pseudomonas Aeruginosa Lpxc Complexed with Inhibitor:
3.5.1.108;

The structure of Crystal Structure of Pseudomonas Aeruginosa Lpxc Complexed with Inhibitor, PDB code: 5n8c was solved by J.B.Cross, M.D.Ryan, J.Zhang, R.K.Cheng, M.Wood, O.A.Andersen, M.Brooks, J.Kwong, J.Barker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.59 / 1.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	35.440, 95.310, 89.720, 90.00, 96.34, 90.00
R / Rfree (%)	14.9 / 20.3

The structure of Crystal Structure of Pseudomonas Aeruginosa Lpxc Complexed with Inhibitor also contains other interesting chemical elements:

Zinc

(Zn)

4 atoms

The binding sites of Chlorine atom in the Crystal Structure of Pseudomonas Aeruginosa Lpxc Complexed with Inhibitor (pdb code 5n8c). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Pseudomonas Aeruginosa Lpxc Complexed with Inhibitor, PDB code: 5n8c:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Pseudomonas Aeruginosa Lpxc Complexed with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Pseudomonas Aeruginosa Lpxc Complexed with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:21.1 occ:1.00 N A:GLY263 3.1 14.4 1.0 N A:LEU266 3.2 12.5 1.0 CB A:LEU266 3.5 18.4 1.0 CA A:GLY263 3.6 13.0 1.0 O A:GLY263 3.8 12.1 1.0 C A:GLY263 3.8 12.9 1.0 O A:HOH643 3.8 23.8 1.0 CA A:LEU266 4.0 15.1 1.0 CB A:ALA265 4.0 12.5 1.0 C A:SER262 4.0 16.0 1.0 N A:ALA265 4.1 11.9 1.0 CD A:LYS142 4.2 25.8 1.0 C A:ALA265 4.2 13.2 1.0 CA A:SER262 4.2 15.0 0.5 CA A:ALA265 4.3 12.9 1.0 CA A:SER262 4.3 16.2 0.5 CD2 A:LEU266 4.3 23.5 1.0 N A:HIS264 4.5 11.0 1.0 CG A:LEU266 4.5 22.7 1.0 OG A:SER262 4.6 20.1 0.5 NZ A:LYS142 4.6 38.4 1.0 CB A:SER262 4.8 14.0 0.5 CE A:LYS142 4.8 33.0 1.0 C A:HIS264 5.0 11.2 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Pseudomonas Aeruginosa Lpxc Complexed with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Pseudomonas Aeruginosa Lpxc Complexed with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl404 b:16.4 occ:1.00 O B:HOH708 2.8 30.9 1.0 N B:GLY263 3.1 12.6 1.0 N B:LEU266 3.3 9.1 1.0 CA B:GLY263 3.7 11.3 1.0 O B:HOH653 3.7 19.1 1.0 C B:GLY263 3.8 10.4 1.0 O B:GLY263 3.8 9.0 1.0 CB B:LEU266 3.8 10.6 1.0 CG B:LEU266 3.8 12.4 1.0 CB B:ALA265 4.0 10.4 1.0 N B:ALA265 4.0 9.4 1.0 C B:SER262 4.0 13.4 1.0 CA B:LEU266 4.2 9.9 1.0 CA B:SER262 4.2 12.3 0.5 CA B:SER262 4.2 14.2 0.5 C B:ALA265 4.2 9.6 1.0 CA B:ALA265 4.2 10.4 1.0 CD B:LYS142 4.3 23.4 1.0 OG B:SER262 4.4 20.7 0.5 CD1 B:LEU266 4.5 14.7 1.0 N B:HIS264 4.5 9.3 1.0 NZ B:LYS142 4.5 33.9 1.0 CB B:SER262 4.8 11.3 0.5 C B:HIS264 4.9 9.8 1.0 CB B:SER262 4.9 15.1 0.5 CE B:LYS142 5.0 30.7 1.0 O B:LYS261 5.0 16.7 1.0

J.Zhang, A.Chan, B.Lippa, J.B.Cross, C.Liu, N.Yin, J.A.Romero, J.Lawrence, R.Heney, P.Herradura, J.Goss, C.Clark, C.Abel, Y.Zhang, K.M.Poutsiaka, F.Epie, M.Conrad, A.Mahamoon, K.Nguyen, A.Chavan, E.Clark, T.C.Li, R.K.Cheng, M.Wood, O.A.Andersen, M.Brooks, J.Kwong, J.Barker, I.B.Parr, Y.Gu, M.D.Ryan, S.Coleman, C.A.Metcalf. Structure-Based Discovery of Lpxc Inhibitors. Bioorg. Med. Chem. Lett. V. 27 1670 2017.
ISSN: ESSN 1464-3405
PubMed: 28302397
DOI: 10.1016/J.BMCL.2017.03.006