Chlorine in PDB 7dql: E. Coli Gyrb Atpase Domain in Complex with 4-Chlorobenzene-1,2-Diol

All present enzymatic activity of E. Coli Gyrb Atpase Domain in Complex with 4-Chlorobenzene-1,2-Diol:
5.6.2.2;

The structure of E. Coli Gyrb Atpase Domain in Complex with 4-Chlorobenzene-1,2-Diol, PDB code: 7dql 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)	56.61 / 1.93
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	61.491, 67.88, 102.598, 90, 90, 90
R / Rfree (%)	23.1 / 25.8

The binding sites of Chlorine atom in the E. Coli Gyrb Atpase Domain in Complex with 4-Chlorobenzene-1,2-Diol (pdb code 7dql). 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 4-Chlorobenzene-1,2-Diol, PDB code: 7dql:
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 4-Chlorobenzene-1,2-Diol


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 4-Chlorobenzene-1,2-Diol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:34.1 occ:1.00 CL9 A:4CL302 0.0 34.1 1.0 C4 A:4CL302 1.7 32.0 1.0 C3 A:4CL302 2.7 31.6 1.0 C5 A:4CL302 2.7 31.3 1.0 CG1 A:VAL120 3.6 33.5 1.0 CB A:ASN46 3.8 32.1 1.0 CG2 A:VAL120 3.8 32.9 1.0 C6 A:4CL302 4.0 31.0 1.0 C2 A:4CL302 4.0 30.8 1.0 CG A:ASN46 4.2 32.8 1.0 CB A:VAL120 4.2 32.8 1.0 OD1 A:ASN46 4.3 33.8 1.0 CG2 A:ILE94 4.4 33.8 1.0 C1 A:4CL302 4.5 30.7 1.0 CD1 A:ILE78 4.6 35.5 1.0 SD A:MET95 4.8 38.3 1.0 CG2 A:VAL167 4.8 28.8 1.0 CG2 A:ILE78 4.8 35.1 1.0 ND2 A:ASN46 5.0 33.7 1.0

Chlorine binding site 2 out of 2 in the E. Coli Gyrb Atpase Domain in Complex with 4-Chlorobenzene-1,2-Diol


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 4-Chlorobenzene-1,2-Diol within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:33.2 occ:1.00 CL9 B:4CL301 0.0 33.2 1.0 C4 B:4CL301 1.7 30.6 1.0 C3 B:4CL301 2.7 30.4 1.0 C5 B:4CL301 2.7 30.2 1.0 CB B:ASN46 3.7 28.8 1.0 CG2 B:VAL120 3.8 31.2 1.0 CG1 B:VAL120 3.8 31.4 1.0 CB B:VAL120 3.9 31.2 1.0 CG B:ASN46 3.9 29.3 1.0 C6 B:4CL301 4.0 29.7 1.0 C2 B:4CL301 4.0 29.7 1.0 OD1 B:ASN46 4.2 30.1 1.0 C1 B:4CL301 4.5 29.6 1.0 ND2 B:ASN46 4.5 29.4 1.0 CG2 B:ILE94 4.6 30.4 1.0 CD1 B:ILE78 4.8 33.3 1.0 CG2 B:VAL167 4.8 27.2 1.0 CG2 B:ILE78 4.9 32.9 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