Magnesium in PDB 4hz0: Pyrrolopyrimidine Inhibitors of Dna Gyrase B and Topoisomerase IV, Part I: Structure Guided Discovery and Optimization of Dual Targeting Agents with Potent, Broad-Spectrum Enzymatic Activity.

The structure of Pyrrolopyrimidine Inhibitors of Dna Gyrase B and Topoisomerase IV, Part I: Structure Guided Discovery and Optimization of Dual Targeting Agents with Potent, Broad-Spectrum Enzymatic Activity., PDB code: 4hz0 was solved by D.C.Bensen, M.Trzoss, L.W.Tari, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.21 / 2.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	52.166, 50.064, 85.812, 90.00, 94.72, 90.00
R / Rfree (%)	21.3 / 28.6

The binding sites of Magnesium atom in the Pyrrolopyrimidine Inhibitors of Dna Gyrase B and Topoisomerase IV, Part I: Structure Guided Discovery and Optimization of Dual Targeting Agents with Potent, Broad-Spectrum Enzymatic Activity. (pdb code 4hz0). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Pyrrolopyrimidine Inhibitors of Dna Gyrase B and Topoisomerase IV, Part I: Structure Guided Discovery and Optimization of Dual Targeting Agents with Potent, Broad-Spectrum Enzymatic Activity., PDB code: 4hz0:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Pyrrolopyrimidine Inhibitors of Dna Gyrase B and Topoisomerase IV, Part I: Structure Guided Discovery and Optimization of Dual Targeting Agents with Potent, Broad-Spectrum Enzymatic Activity.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Pyrrolopyrimidine Inhibitors of Dna Gyrase B and Topoisomerase IV, Part I: Structure Guided Discovery and Optimization of Dual Targeting Agents with Potent, Broad-Spectrum Enzymatic Activity. within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:4.5 occ:1.00 NE2 A:HIS186 1.8 27.4 1.0 CE1 A:HIS186 2.7 26.1 1.0 CD2 A:HIS186 3.0 25.9 1.0 ND1 A:HIS186 3.8 25.7 1.0 CG A:HIS186 4.0 26.8 1.0 CB A:ALA190 4.3 23.8 1.0

Magnesium binding site 2 out of 2 in the Pyrrolopyrimidine Inhibitors of Dna Gyrase B and Topoisomerase IV, Part I: Structure Guided Discovery and Optimization of Dual Targeting Agents with Potent, Broad-Spectrum Enzymatic Activity.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Pyrrolopyrimidine Inhibitors of Dna Gyrase B and Topoisomerase IV, Part I: Structure Guided Discovery and Optimization of Dual Targeting Agents with Potent, Broad-Spectrum Enzymatic Activity. within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg302 b:3.1 occ:1.00 NE2 B:HIS186 1.9 21.4 1.0 O B:HOH498 2.2 10.8 1.0 CE1 B:HIS186 2.7 20.6 1.0 CD2 B:HIS186 3.1 19.1 1.0 ND1 B:HIS186 3.9 20.2 1.0 CG B:HIS186 4.1 20.4 1.0 CB B:ALA190 4.3 30.2 1.0 O B:HOH488 5.0 48.0 1.0 O B:HIS186 5.0 22.7 1.0

L.W.Tari, M.Trzoss, D.C.Bensen, X.Li, Z.Chen, T.Lam, J.Zhang, C.J.Creighton, M.L.Cunningham, B.Kwan, M.Stidham, K.J.Shaw, F.C.Lightstone, S.E.Wong, T.B.Nguyen, J.Nix, J.Finn. Pyrrolopyrimidine Inhibitors of Dna Gyrase B (Gyrb) and Topoisomerase IV (Pare). Part I: Structure Guided Discovery and Optimization of Dual Targeting Agents with Potent, Broad-Spectrum Enzymatic Activity. Bioorg.Med.Chem.Lett. V. 23 1529 2013.
ISSN: ISSN 0960-894X
PubMed: 23352267
DOI: 10.1016/J.BMCL.2012.11.032