Chlorine in PDB 6z1a: Ternary Complex of Staphylococcus Aureus Dna Gyrase with AMK12 and Dna

All present enzymatic activity of Ternary Complex of Staphylococcus Aureus Dna Gyrase with AMK12 and Dna:
5.6.2.2;

The structure of Ternary Complex of Staphylococcus Aureus Dna Gyrase with AMK12 and Dna, PDB code: 6z1a was solved by A.Kolaric, T.Germe, M.Hrast, C.E.M.Stevenson, D.M.Lawson, N.Burton, J.Voros, A.Maxwell, N.Minovski, M.Anderluh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	80.32 / 2.30
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	92.592, 92.592, 405.464, 90.00, 90.00, 120.00
R / Rfree (%)	17.9 / 21.7

The structure of Ternary Complex of Staphylococcus Aureus Dna Gyrase with AMK12 and Dna also contains other interesting chemical elements:

Manganese

(Mn)

4 atoms

The binding sites of Chlorine atom in the Ternary Complex of Staphylococcus Aureus Dna Gyrase with AMK12 and Dna (pdb code 6z1a). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Ternary Complex of Staphylococcus Aureus Dna Gyrase with AMK12 and Dna, PDB code: 6z1a:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Ternary Complex of Staphylococcus Aureus Dna Gyrase with AMK12 and Dna


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Ternary Complex of Staphylococcus Aureus Dna Gyrase with AMK12 and Dna within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl1604 b:74.2 occ:1.00 NE D:ARG1429 3.7 48.0 1.0 NH2 D:ARG1432 3.9 47.0 0.5 O D:HOH1752 3.9 40.1 1.0 NH1 B:ARG1429 4.2 53.5 1.0 NH2 B:ARG1429 4.3 57.3 1.0 CD D:ARG1429 4.4 46.7 1.0 NH2 D:ARG1429 4.5 54.1 1.0 CZ D:ARG1429 4.5 51.6 1.0 CZ B:ARG1429 4.7 54.9 1.0 CG D:ARG1429 4.8 46.2 1.0 CZ D:ARG1432 4.9 47.1 0.5

Chlorine binding site 2 out of 2 in the Ternary Complex of Staphylococcus Aureus Dna Gyrase with AMK12 and Dna


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Ternary Complex of Staphylococcus Aureus Dna Gyrase with AMK12 and Dna within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl2101 b:61.1 occ:1.00 CL1 G:Q522101 0.0 61.1 1.0 C18 G:Q522101 1.7 57.3 1.0 C17 G:Q522101 2.7 56.4 1.0 C19 G:Q522101 2.7 51.5 1.0 O D:ALA1068 3.5 50.9 1.0 CA D:GLY1072 3.8 42.9 1.0 O B:ALA1068 3.9 49.1 1.0 N D:GLY1072 3.9 38.2 1.0 C16 G:Q522101 4.0 51.5 1.0 C20 G:Q522101 4.0 52.9 1.0 CA B:GLY1072 4.2 46.5 1.0 CB D:ALA1068 4.3 51.2 1.0 C D:ALA1068 4.4 51.5 1.0 CB B:ALA1068 4.4 47.3 1.0 CA D:ALA1068 4.4 49.5 1.0 N B:GLY1072 4.4 42.5 1.0 C15 G:Q522101 4.5 55.2 1.0 SD D:MET1121 4.6 55.4 1.0 CE B:MET1121 4.6 51.0 1.0 C B:ALA1068 4.6 46.7 1.0 CA B:ALA1068 4.7 45.5 1.0 C D:VAL1071 4.8 37.6 1.0 CG1 D:VAL1071 4.8 39.4 1.0

A.Kolaric, T.Germe, M.Hrast, C.E.M.Stevenson, D.M.Lawson, N.Burton, J.Voros, A.Maxwell, N.Minovski, M.Anderluh. Potent Novel Dna Gyrase Inhibitors Bind Asymmetrically to Their Target Using Unforeseen Symmetrical Halogen Bonds To Be Published.