Chlorine in PDB 6qx1: 2.7A Structure of Benzoisoxazole 3 with S.Aureus Dna Gyrase and Dna.

All present enzymatic activity of 2.7A Structure of Benzoisoxazole 3 with S.Aureus Dna Gyrase and Dna.:
5.99.1.3;

The structure of 2.7A Structure of Benzoisoxazole 3 with S.Aureus Dna Gyrase and Dna., PDB code: 6qx1 was solved by B.D.Bax, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	57.52 / 2.65
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	93.190, 93.190, 408.990, 90.00, 90.00, 120.00
R / Rfree (%)	16.2 / 20.6

The structure of 2.7A Structure of Benzoisoxazole 3 with S.Aureus Dna Gyrase and Dna. also contains other interesting chemical elements:

Manganese

(Mn)

2 atoms

The binding sites of Chlorine atom in the 2.7A Structure of Benzoisoxazole 3 with S.Aureus Dna Gyrase and Dna. (pdb code 6qx1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the 2.7A Structure of Benzoisoxazole 3 with S.Aureus Dna Gyrase and Dna., PDB code: 6qx1:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the 2.7A Structure of Benzoisoxazole 3 with S.Aureus Dna Gyrase and Dna.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 2.7A Structure of Benzoisoxazole 3 with S.Aureus Dna Gyrase and Dna. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl702 b:54.6 occ:0.60 CL B:JK8702 0.0 54.6 0.6 C19 B:JK8702 1.8 51.8 0.6 C18 B:JK8702 2.8 54.3 0.6 C14 B:JK8702 2.8 54.1 0.6 C10 B:JK8702 2.9 50.8 0.6 C11 B:JK8702 3.0 52.5 0.6 CG1 A:VAL31 3.5 43.1 1.0 CD A:PRO343 3.6 47.1 1.0 CG2 A:ILE30 3.7 42.1 1.0 C9 B:JK8702 3.9 54.9 0.6 C15 B:JK8702 3.9 57.6 0.6 C17 B:JK8702 4.1 55.9 0.6 C12 B:JK8702 4.1 52.1 0.6 CG A:PRO343 4.2 46.9 1.0 O A:GLY341 4.2 70.3 1.0 CG A:MET27 4.3 61.2 1.0 CB A:ILE30 4.3 44.8 1.0 C16 B:JK8702 4.4 58.1 0.6 CD1 A:ILE30 4.6 46.2 1.0 C8 B:JK8702 4.7 55.2 0.6 CA A:ARG342 4.7 56.3 1.0 CB B:ALA637 4.7 84.3 1.0 C13 B:JK8702 4.8 53.1 0.6 N A:PRO343 4.8 50.5 1.0 O A:MET27 4.8 47.7 1.0 CA A:MET27 5.0 49.9 1.0

Chlorine binding site 2 out of 3 in the 2.7A Structure of Benzoisoxazole 3 with S.Aureus Dna Gyrase and Dna.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of 2.7A Structure of Benzoisoxazole 3 with S.Aureus Dna Gyrase and Dna. within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl702 b:46.1 occ:0.40 CL D:JK8702 0.0 46.1 0.4 CE1 D:TYR639 0.9 0.4 0.6 CD1 D:TYR639 1.7 0.8 0.6 C19 D:JK8702 1.7 40.2 0.4 CZ D:TYR639 2.1 0.6 0.6 C10 D:JK8702 2.5 35.8 0.4 C14 D:JK8702 2.6 38.5 0.4 C18 D:JK8702 2.7 42.3 0.4 C11 D:JK8702 2.8 37.2 0.4 OH D:TYR639 2.9 0.4 0.6 CG D:TYR639 3.0 0.0 0.6 CE2 D:TYR639 3.2 0.7 0.6 C9 D:JK8702 3.5 36.8 0.4 CD2 D:TYR639 3.5 0.6 0.6 CD C:PRO343 3.7 52.5 1.0 CG1 C:VAL31 3.8 51.0 1.0 C15 D:JK8702 3.9 39.9 0.4 C17 D:JK8702 3.9 42.1 0.4 CG2 C:ILE30 3.9 44.9 1.0 CG C:MET27 3.9 83.2 1.0 C12 D:JK8702 4.0 36.9 0.4 CB D:ALA637 4.2 95.7 1.0 CB D:TYR639 4.2 0.2 0.6 CG C:PRO343 4.3 51.3 1.0 C16 D:JK8702 4.3 42.3 0.4 C8 D:JK8702 4.5 35.7 0.4 CB C:ILE30 4.6 47.6 1.0 C13 D:JK8702 4.7 36.7 0.4 CA D:TYR639 4.7 0.6 0.6 CD1 C:ILE30 4.7 51.4 1.0 O C:MET27 4.9 54.4 1.0 O C:GLY341 4.9 66.9 1.0 SD C:MET27 4.9 0.0 1.0 CA C:MET27 4.9 61.5 1.0

Chlorine binding site 3 out of 3 in the 2.7A Structure of Benzoisoxazole 3 with S.Aureus Dna Gyrase and Dna.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of 2.7A Structure of Benzoisoxazole 3 with S.Aureus Dna Gyrase and Dna. within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl502 b:69.0 occ:1.00 O C:HOH617 2.8 51.6 1.0 OG C:SER315 3.1 50.3 1.0 CB C:SER315 3.7 49.7 1.0 OD1 C:ASN313 3.8 58.6 1.0 N C:SER315 3.8 48.2 1.0 O C:HOH680 4.4 62.1 1.0 CA C:SER315 4.4 48.7 1.0 N C:ALA314 4.5 52.7 1.0 CG C:ASN313 4.5 56.1 1.0 CD1 C:ILE249 4.5 40.4 1.0 ND2 C:ASN313 4.7 58.2 1.0 CB C:ALA314 4.8 50.9 1.0 C C:ALA314 4.8 49.2 1.0 OE1 C:GLN257 4.9 49.8 1.0 CA C:ALA314 4.9 50.7 1.0 CG2 C:ILE249 5.0 41.1 1.0

R.K.Thalji, K.Raha, D.Andreotti, A.Checchia, H.Cui, G.Meneghelli, R.Profeta, F.Tonelli, S.Tommasi, T.Bakshi, B.T.Donovan, A.Howells, S.Jain, C.Nixon, G.Quinque, L.Mccloskey, B.D.Bax, M.Neu, P.F.Chan, R.A.Stavenger. Structure-Guided Design of Antibacterials That Allosterically Inhibit Dna Gyrase. Bioorg.Med.Chem.Lett. V. 29 1407 2019.
ISSN: ESSN 1464-3405
PubMed: 30962087
DOI: 10.1016/J.BMCL.2019.03.029