Chlorine in PDB 7dqw: E. Coli Gyrb Atpase Domain in Complex with 4-Chlorophenol

All present enzymatic activity of E. Coli Gyrb Atpase Domain in Complex with 4-Chlorophenol:
5.6.2.2;

The structure of E. Coli Gyrb Atpase Domain in Complex with 4-Chlorophenol, PDB code: 7dqw 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)	50.00 / 1.88
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	61.666, 67.492, 103.214, 90, 90, 90
R / Rfree (%)	24.5 / 26.3

The binding sites of Chlorine atom in the E. Coli Gyrb Atpase Domain in Complex with 4-Chlorophenol (pdb code 7dqw). 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-Chlorophenol, PDB code: 7dqw:
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-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 4-Chlorophenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:43.2 occ:1.00 CL9 A:4CH302 0.0 43.2 1.0 C4 A:4CH302 1.7 40.8 1.0 C3 A:4CH302 2.7 40.1 1.0 C5 A:4CH302 2.7 40.1 1.0 CG1 A:VAL120 3.6 38.6 1.0 CG2 A:VAL120 3.8 37.8 1.0 CB A:ASN46 3.8 37.8 1.0 C2 A:4CH302 4.0 39.2 1.0 C6 A:4CH302 4.0 39.6 1.0 CB A:VAL120 4.2 37.4 1.0 OD1 A:ASN46 4.2 40.9 1.0 CG A:ASN46 4.2 39.0 1.0 C1 A:4CH302 4.5 39.4 1.0 CG2 A:VAL167 4.5 33.4 1.0 CG2 A:ILE94 4.7 36.0 1.0 SD A:MET95 4.7 40.9 1.0 CD1 A:ILE78 4.9 41.4 1.0

Chlorine binding site 2 out of 2 in the E. Coli Gyrb Atpase Domain in Complex with 4-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 4-Chlorophenol within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:44.0 occ:1.00 CL9 B:4CH301 0.0 44.0 1.0 C4 B:4CH301 1.7 41.5 1.0 C3 B:4CH301 2.7 40.8 1.0 C5 B:4CH301 2.7 41.3 1.0 CD1 B:ILE78 3.7 40.2 1.0 CG2 B:VAL120 3.7 35.7 1.0 CB B:ASN46 3.8 32.9 1.0 CG1 B:VAL120 3.9 35.4 1.0 CB B:VAL120 3.9 35.2 1.0 C2 B:4CH301 4.0 40.6 1.0 C6 B:4CH301 4.0 40.7 1.0 CG B:ASN46 4.1 34.0 1.0 OD1 B:ASN46 4.3 34.9 1.0 CG2 B:VAL167 4.4 30.4 1.0 C1 B:4CH301 4.5 40.6 1.0 ND2 B:ASN46 4.7 34.0 1.0 SD B:MET95 4.8 41.5 1.0 CG1 B:ILE78 4.9 40.0 1.0 CG2 B:ILE94 5.0 33.9 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