Chlorine in PDB 5z9b: Bacterial Gyrb Atpase Domain in Complex with (3,4-Dichlorophenyl) Hydrazine

All present enzymatic activity of Bacterial Gyrb Atpase Domain in Complex with (3,4-Dichlorophenyl) Hydrazine:
5.99.1.3;

The structure of Bacterial Gyrb Atpase Domain in Complex with (3,4-Dichlorophenyl) Hydrazine, PDB code: 5z9b was solved by X.Huang, H.Zhou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	56.80 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	61.782, 68.231, 102.529, 90.00, 90.00, 90.00
R / Rfree (%)	20.1 / 22.6

The binding sites of Chlorine atom in the Bacterial Gyrb Atpase Domain in Complex with (3,4-Dichlorophenyl) Hydrazine (pdb code 5z9b). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Bacterial Gyrb Atpase Domain in Complex with (3,4-Dichlorophenyl) Hydrazine, PDB code: 5z9b:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Bacterial Gyrb Atpase Domain in Complex with (3,4-Dichlorophenyl) Hydrazine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Bacterial Gyrb Atpase Domain in Complex with (3,4-Dichlorophenyl) Hydrazine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:48.3 occ:1.00 CL7 A:HX3303 0.0 48.3 1.0 C1 A:HX3303 1.7 37.8 1.0 C6 A:HX3303 2.7 34.7 1.0 C2 A:HX3303 2.7 35.1 1.0 CL8 A:HX3303 3.2 36.9 1.0 CG2 A:VAL167 3.5 18.8 1.0 CG1 A:VAL120 3.6 27.9 1.0 CG2 A:VAL120 3.7 27.7 1.0 CB A:VAL120 3.9 26.8 1.0 C5 A:HX3303 4.0 31.2 1.0 C3 A:HX3303 4.0 32.1 1.0 SD A:MET95 4.0 29.4 1.0 C4 A:HX3303 4.5 31.5 1.0 CB A:VAL167 4.6 19.4 1.0 CG1 A:VAL43 5.0 17.8 1.0 CB A:ASN46 5.0 22.7 1.0

Chlorine binding site 2 out of 4 in the Bacterial Gyrb Atpase Domain in Complex with (3,4-Dichlorophenyl) Hydrazine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Bacterial Gyrb Atpase Domain in Complex with (3,4-Dichlorophenyl) Hydrazine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:36.9 occ:1.00 CL8 A:HX3303 0.0 36.9 1.0 C2 A:HX3303 1.7 35.1 1.0 C3 A:HX3303 2.7 32.1 1.0 C1 A:HX3303 2.7 37.8 1.0 CL7 A:HX3303 3.2 48.3 1.0 CG2 A:ILE94 3.7 21.0 1.0 OD1 A:ASN46 3.8 27.3 1.0 C4 A:HX3303 4.0 31.5 1.0 C6 A:HX3303 4.0 34.7 1.0 CG2 A:ILE78 4.0 25.9 1.0 CB A:ASN46 4.2 22.7 1.0 CD1 A:ILE78 4.2 26.5 1.0 CG2 A:VAL120 4.2 27.7 1.0 CG A:ASN46 4.3 24.6 1.0 C5 A:HX3303 4.5 31.2 1.0 CG1 A:VAL120 4.7 27.9 1.0 CD1 A:ILE94 4.8 24.1 1.0 CB A:ILE78 4.9 25.6 1.0 CB A:ILE94 4.9 21.4 1.0

Chlorine binding site 3 out of 4 in the Bacterial Gyrb Atpase Domain in Complex with (3,4-Dichlorophenyl) Hydrazine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Bacterial Gyrb Atpase Domain in Complex with (3,4-Dichlorophenyl) Hydrazine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl303 b:60.1 occ:1.00 CL7 B:HX3303 0.0 60.1 1.0 C1 B:HX3303 1.7 44.8 1.0 C6 B:HX3303 2.7 43.6 1.0 C2 B:HX3303 2.7 41.9 1.0 CL8 B:HX3303 3.2 40.1 1.0 CG2 B:VAL120 3.2 28.2 1.0 CG2 B:VAL167 3.3 16.6 1.0 SD B:MET95 3.9 28.7 1.0 CB B:VAL120 3.9 26.8 1.0 CG1 B:VAL120 3.9 27.9 1.0 C5 B:HX3303 4.0 40.2 1.0 C3 B:HX3303 4.0 38.9 1.0 CB B:VAL167 4.5 16.5 1.0 C4 B:HX3303 4.5 39.4 1.0 CE B:MET95 4.8 24.6 1.0 CD1 B:ILE78 4.8 27.7 1.0 CG1 B:VAL167 4.8 16.6 1.0

Chlorine binding site 4 out of 4 in the Bacterial Gyrb Atpase Domain in Complex with (3,4-Dichlorophenyl) Hydrazine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Bacterial Gyrb Atpase Domain in Complex with (3,4-Dichlorophenyl) Hydrazine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl303 b:40.1 occ:1.00 CL8 B:HX3303 0.0 40.1 1.0 C2 B:HX3303 1.7 41.9 1.0 C3 B:HX3303 2.7 38.9 1.0 C1 B:HX3303 2.7 44.8 1.0 CL7 B:HX3303 3.2 60.1 1.0 CG2 B:ILE94 3.7 21.9 1.0 C4 B:HX3303 4.0 39.4 1.0 C6 B:HX3303 4.0 43.6 1.0 CG1 B:VAL120 4.0 27.9 1.0 OD1 B:ASN46 4.0 26.1 1.0 CG2 B:ILE78 4.1 26.9 1.0 CD1 B:ILE78 4.3 27.7 1.0 CB B:ASN46 4.3 22.1 1.0 CG B:ASN46 4.3 23.6 1.0 C5 B:HX3303 4.5 40.2 1.0 CB B:VAL120 4.6 26.8 1.0 O B:HOH451 4.7 34.2 1.0 CD1 B:ILE94 5.0 23.5 1.0 CB B:ILE94 5.0 21.1 1.0

X.Huang, J.Guo, Q.Liu, Q.Gu, J.Xu, H.Zhou. Identification of An Auxiliary Druggable Pocket in the Dna Gyrase Atpase Domain Using Fragment Probes Medchemcomm V. 9 1619 2018.
ISSN: ESSN 2040-2511
PubMed: 30429968
DOI: 10.1039/C8MD00148K