Chlorine in PDB 7dqs: E. Coli Gyrb Atpase Domain in Complex with 2-Chlorophenol

All present enzymatic activity of E. Coli Gyrb Atpase Domain in Complex with 2-Chlorophenol:
5.6.2.2;

The structure of E. Coli Gyrb Atpase Domain in Complex with 2-Chlorophenol, PDB code: 7dqs was solved by Y.Yu, H.Zhou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	56.59 / 1.85
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	61.245, 67.918, 102.367, 90, 90, 90
R / Rfree (%)	23.3 / 26.6

The binding sites of Chlorine atom in the E. Coli Gyrb Atpase Domain in Complex with 2-Chlorophenol (pdb code 7dqs). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the E. Coli Gyrb Atpase Domain in Complex with 2-Chlorophenol, PDB code: 7dqs:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the E. Coli Gyrb Atpase Domain in Complex with 2-Chlorophenol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of E. Coli Gyrb Atpase Domain in Complex with 2-Chlorophenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:63.1 occ:1.00 CL8 A:2CH302 0.0 63.1 1.0 C6 A:2CH302 1.7 59.9 1.0 C5 A:2CH302 2.7 59.6 1.0 C1 A:2CH302 2.7 59.4 1.0 O A:2CH302 3.0 59.2 1.0 OD2 A:ASP73 3.0 36.1 1.0 CB A:ALA47 3.5 42.4 1.0 O A:THR165 3.6 31.2 1.0 O A:VAL71 3.8 32.0 1.0 CG2 A:THR165 3.9 32.3 1.0 CB A:THR165 3.9 32.3 1.0 C4 A:2CH302 4.0 59.2 1.0 C2 A:2CH302 4.0 58.7 1.0 CA A:ALA47 4.0 42.7 1.0 CG A:ASP73 4.0 35.5 1.0 C A:THR165 4.1 32.1 1.0 CG1 A:VAL71 4.3 31.4 1.0 CB A:ASP73 4.5 35.1 1.0 C3 A:2CH302 4.5 58.9 1.0 N A:ALA47 4.5 41.5 1.0 C A:VAL71 4.5 32.3 1.0 N A:ASP73 4.5 34.6 1.0 CA A:THR165 4.7 32.1 1.0 CB A:VAL71 4.7 31.3 1.0 CG2 A:VAL167 4.8 30.2 1.0 N A:MET166 4.8 31.1 1.0 O A:VAL43 4.8 30.4 1.0 CG1 A:VAL43 4.8 31.4 1.0 N A:VAL167 4.9 29.6 1.0 C A:GLN72 4.9 34.5 1.0 CA A:MET166 5.0 31.4 1.0 OD1 A:ASP73 5.0 34.7 1.0

Chlorine binding site 2 out of 2 in the E. Coli Gyrb Atpase Domain in Complex with 2-Chlorophenol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of E. Coli Gyrb Atpase Domain in Complex with 2-Chlorophenol within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:58.9 occ:1.00 CL8 B:2CH301 0.0 58.9 1.0 C6 B:2CH301 1.7 53.2 1.0 C5 B:2CH301 2.7 52.8 1.0 C1 B:2CH301 2.7 52.2 1.0 O B:2CH301 3.0 50.8 1.0 CG1 B:ILE78 3.6 33.8 1.0 CD1 B:ILE78 3.9 34.0 1.0 C4 B:2CH301 4.0 52.3 1.0 C2 B:2CH301 4.0 51.4 1.0 O B:ASN46 4.3 31.2 1.0 CB B:ASN46 4.3 32.5 1.0 C3 B:2CH301 4.5 52.1 1.0 C B:ASN46 4.7 31.7 1.0 CB B:ILE78 4.9 33.0 1.0 CA B:ASN46 5.0 31.9 1.0

Y.Yu, J.Guo, Z.Cai, Y.Ju, J.Xu, Q.Gu, H.Zhou. Identification of New Building Blocks By Fragment Screening For Discovering Gyrb Inhibitors. Bioorg.Chem. V. 114 05040 2021.
ISSN: ISSN 0045-2068
PubMed: 34098257
DOI: 10.1016/J.BIOORG.2021.105040