Chlorine in PDB 6gk9: Inhibited Structure of Impdh From Pseudomonas Aeruginosa

All present enzymatic activity of Inhibited Structure of Impdh From Pseudomonas Aeruginosa:
1.1.1.205;

The structure of Inhibited Structure of Impdh From Pseudomonas Aeruginosa, PDB code: 6gk9 was solved by G.Labesse, T.Alexandre, A.Haouz, H.Munier-Lehmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.99 / 2.54
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	115.640, 196.958, 123.628, 90.00, 113.99, 90.00
R / Rfree (%)	15.9 / 20.5

The binding sites of Chlorine atom in the Inhibited Structure of Impdh From Pseudomonas Aeruginosa (pdb code 6gk9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Inhibited Structure of Impdh From Pseudomonas Aeruginosa, PDB code: 6gk9:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Inhibited Structure of Impdh From Pseudomonas Aeruginosa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Inhibited Structure of Impdh From Pseudomonas Aeruginosa within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:99.7 occ:1.00 CL A:F2K501 0.0 99.7 1.0 C4 A:F2K501 1.7 0.3 1.0 C5 A:F2K501 2.7 99.3 1.0 C3 A:F2K501 2.7 0.9 1.0 H5 A:F2K501 2.8 0.2 1.0 H4 A:F2K501 2.8 0.3 1.0 CA A:GLY120 3.4 49.8 1.0 C A:GLY120 3.4 55.9 1.0 O A:GLY120 3.5 56.1 1.0 O A:SER119 3.9 60.0 1.0 C A:F2K501 4.0 97.8 1.0 C2 A:F2K501 4.0 98.4 1.0 N A:PHE121 4.1 53.0 1.0 CD A:PRO122 4.2 46.1 1.0 CG2 A:ILE132 4.3 55.4 1.0 CD2 A:LEU194 4.3 78.8 1.0 N A:PRO122 4.4 48.3 1.0 CD1 A:LEU194 4.4 85.8 1.0 CB A:ILE132 4.4 55.0 1.0 N A:GLY120 4.4 50.5 1.0 CG A:PRO122 4.5 53.2 1.0 C A:PHE121 4.5 55.3 1.0 C1 A:F2K501 4.5 98.3 1.0 C A:SER119 4.6 55.5 1.0 CD2 A:LEU183 4.7 50.3 1.0 CA A:PHE121 4.7 55.3 1.0 H2 A:F2K501 4.8 0.4 1.0 H3 A:F2K501 4.8 0.1 1.0 CD1 A:ILE132 4.8 59.5 1.0 O A:PHE121 4.9 52.9 1.0

Chlorine binding site 2 out of 2 in the Inhibited Structure of Impdh From Pseudomonas Aeruginosa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Inhibited Structure of Impdh From Pseudomonas Aeruginosa within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl501 b:86.4 occ:0.80 CL D:F2K501 0.0 86.4 0.8 C4 D:F2K501 1.7 81.3 0.8 C5 D:F2K501 2.7 80.0 0.8 C3 D:F2K501 2.7 75.9 0.8 H5 D:F2K501 2.8 96.0 0.8 H4 D:F2K501 2.8 91.1 0.8 C D:GLY120 3.3 68.7 1.0 CA D:GLY120 3.4 77.0 1.0 O D:GLY120 3.4 67.7 1.0 CE D:LYS181 3.6 82.8 1.0 CD D:LYS181 3.8 81.7 1.0 O D:SER119 3.9 86.5 1.0 CG2 D:ILE132 4.0 73.6 1.0 C D:F2K501 4.0 78.0 0.8 N D:PHE121 4.0 63.2 1.0 C2 D:F2K501 4.0 73.7 0.8 N D:PRO122 4.2 62.4 1.0 CD D:PRO122 4.2 49.2 1.0 C D:PHE121 4.3 64.3 1.0 CB D:ILE132 4.3 71.1 1.0 CG D:PRO122 4.4 48.8 1.0 N D:GLY120 4.5 82.8 1.0 C1 D:F2K501 4.5 77.5 0.8 CA D:PHE121 4.5 64.2 1.0 C D:SER119 4.6 84.4 1.0 O D:PHE121 4.8 67.9 1.0 H2 D:F2K501 4.8 93.6 0.8 H3 D:F2K501 4.8 88.5 0.8 CG D:LYS181 4.9 73.0 1.0 CA D:PRO122 4.9 58.2 1.0 CD1 D:ILE132 4.9 68.5 1.0 CD2 D:LEU194 5.0 66.2 1.0

T.Alexandre, A.Lupan, O.Helynck, S.Vichier-Guerre, L.Dugue, M.Gelin, A.Haouz, G.Labesse, H.Munier-Lehmann. First-in-Class Allosteric Inhibitors of Bacterial Impdhs. Eur J Med Chem V. 167 124 2019.
ISSN: ISSN 1768-3254
PubMed: 30769241
DOI: 10.1016/J.EJMECH.2019.01.064