Chlorine in PDB 8q5k: Pqsr Coinducer Binding Domain of Pseudomonas Aeruginosa with Ligand 2T : 2-(4-(3-((6-Chloro-1-(2-Methoxyethyl)-1H-Benzo[D]Imidazol-2-Yl) Amino)-2-Hydroxypropoxy)Phenyl)Acetonitrile

The structure of Pqsr Coinducer Binding Domain of Pseudomonas Aeruginosa with Ligand 2T : 2-(4-(3-((6-Chloro-1-(2-Methoxyethyl)-1H-Benzo[D]Imidazol-2-Yl) Amino)-2-Hydroxypropoxy)Phenyl)Acetonitrile, PDB code: 8q5k was solved by Z.J.Markham-Lee, J.Emsley, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	103.30 / 2.80
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	119.033, 119.033, 115.919, 90, 90, 120
R / Rfree (%)	22.2 / 28.5

The binding sites of Chlorine atom in the Pqsr Coinducer Binding Domain of Pseudomonas Aeruginosa with Ligand 2T : 2-(4-(3-((6-Chloro-1-(2-Methoxyethyl)-1H-Benzo[D]Imidazol-2-Yl) Amino)-2-Hydroxypropoxy)Phenyl)Acetonitrile (pdb code 8q5k). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Pqsr Coinducer Binding Domain of Pseudomonas Aeruginosa with Ligand 2T : 2-(4-(3-((6-Chloro-1-(2-Methoxyethyl)-1H-Benzo[D]Imidazol-2-Yl) Amino)-2-Hydroxypropoxy)Phenyl)Acetonitrile, PDB code: 8q5k:

Chlorine binding site 1 out of 1 in the Pqsr Coinducer Binding Domain of Pseudomonas Aeruginosa with Ligand 2T : 2-(4-(3-((6-Chloro-1-(2-Methoxyethyl)-1H-Benzo[D]Imidazol-2-Yl) Amino)-2-Hydroxypropoxy)Phenyl)Acetonitrile


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Pqsr Coinducer Binding Domain of Pseudomonas Aeruginosa with Ligand 2T : 2-(4-(3-((6-Chloro-1-(2-Methoxyethyl)-1H-Benzo[D]Imidazol-2-Yl) Amino)-2-Hydroxypropoxy)Phenyl)Acetonitrile within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:94.2 occ:1.00 CL1 A:JTI401 0.0 94.2 1.0 C19 A:JTI401 1.7 83.3 1.0 C20 A:JTI401 2.7 86.9 1.0 C18 A:JTI401 2.7 82.3 1.0 CB A:ALA168 3.7 86.4 1.0 C21 A:JTI401 4.0 81.2 1.0 C17 A:JTI401 4.0 86.2 1.0 CG2 A:THR166 4.0 89.5 1.0 CB A:ALA102 4.0 93.3 1.0 CD1 A:ILE149 4.1 80.8 1.0 N A:ALA168 4.1 83.8 1.0 CA A:ALA168 4.2 81.8 1.0 OG1 A:THR265 4.3 88.0 1.0 CA A:PRO238 4.3 89.0 1.0 CG2 A:ILE149 4.4 79.5 1.0 CB A:THR265 4.4 86.1 1.0 O A:ALA102 4.4 83.9 1.0 CG A:PRO238 4.4 88.0 1.0 C A:LYS167 4.4 85.8 1.0 CG2 A:THR265 4.5 92.8 1.0 C16 A:JTI401 4.5 81.5 1.0 CB A:PRO238 4.5 89.6 1.0 O A:LYS167 4.6 87.7 1.0 N A:PRO238 4.6 88.5 1.0 CA A:ALA102 4.8 90.7 1.0 OG1 A:THR166 4.9 92.7 1.0 CD A:PRO238 4.9 89.3 1.0

F.Soukarieh, A.Mashabi, W.Richardson, E.V.Oton, M.Romero, J.F.Dubern, S.N.Robertson, S.Lucanto, Z.Markham-Lee, T.Sou, I.Kukavica-Ibrulj, R.C.Levesque, C.A.S.Bergstrom, N.Halliday, B.Kellam, J.Emsley, S.Heeb, P.Williams, M.J.Stocks, M.Camara. Design, Synthesis, and Evaluation of New 1 H -Benzo[ D ]Imidazole Based Pqsr Inhibitors As Adjuvant Therapy For Pseudomonas Aeruginosa Infections. J.Med.Chem. 2024.
ISSN: ISSN 0022-2623
PubMed: 38170170
DOI: 10.1021/ACS.JMEDCHEM.3C00973