Magnesium in PDB 2vd4: Structure of Small-Molecule Inhibitor of Glmu From Haemophilus Influenzae Reveals An Allosteric Binding Site

The structure of Structure of Small-Molecule Inhibitor of Glmu From Haemophilus Influenzae Reveals An Allosteric Binding Site, PDB code: 2vd4 was solved by I.Mochalkin, S.Lightle, L.Mcdowell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	111.80 / 1.90
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	108.186, 108.186, 327.430, 90.00, 90.00, 120.00
R / Rfree (%)	18.2 / 20.4

The structure of Structure of Small-Molecule Inhibitor of Glmu From Haemophilus Influenzae Reveals An Allosteric Binding Site also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Magnesium atom in the Structure of Small-Molecule Inhibitor of Glmu From Haemophilus Influenzae Reveals An Allosteric Binding Site (pdb code 2vd4). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Structure of Small-Molecule Inhibitor of Glmu From Haemophilus Influenzae Reveals An Allosteric Binding Site, PDB code: 2vd4:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Structure of Small-Molecule Inhibitor of Glmu From Haemophilus Influenzae Reveals An Allosteric Binding Site


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Structure of Small-Molecule Inhibitor of Glmu From Haemophilus Influenzae Reveals An Allosteric Binding Site within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1463 b:24.1 occ:0.33 OD2 A:ASP406 2.1 19.6 1.0 O A:HOH2244 2.2 19.5 1.0 CG A:ASP406 3.1 18.4 1.0 OD1 A:ASP406 3.5 18.6 1.0 OE1 A:GLN408 4.0 22.8 1.0 O A:HOH2255 4.1 36.9 1.0 O A:ASP406 4.1 18.8 1.0 MG A:MG1464 4.2 21.3 0.3 CB A:ASP406 4.3 17.6 1.0 O A:HOH2229 4.8 21.4 1.0 C A:ASP406 5.0 16.7 1.0

Magnesium binding site 2 out of 2 in the Structure of Small-Molecule Inhibitor of Glmu From Haemophilus Influenzae Reveals An Allosteric Binding Site


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Structure of Small-Molecule Inhibitor of Glmu From Haemophilus Influenzae Reveals An Allosteric Binding Site within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1464 b:21.3 occ:0.33 O A:HOH2228 2.1 15.9 1.0 OD1 A:ASP406 2.2 18.6 1.0 CG A:ASP406 3.2 18.4 1.0 OD2 A:ASP406 3.6 19.6 1.0 MG A:MG1463 4.2 24.1 0.3 O A:HOH2213 4.3 22.9 1.0 O A:HOH2229 4.3 21.4 1.0 O A:GLY381 4.4 13.3 1.0 CB A:ASP406 4.5 17.6 1.0 CA A:ASP406 4.9 16.0 1.0 CA A:GLY381 5.0 13.7 1.0

I.Mochalkin, S.Lightle, L.Narasimhan, D.Bornemeier, M.Melnick, S.Vanderroest, L.Mcdowell. Structure of A Small-Molecule Inhibitor Complexed with Glmu From Haemophilus Influenzae Reveals An Allosteric Binding Site. Protein Sci. V. 17 577 2008.
ISSN: ISSN 0961-8368
PubMed: 18218712
DOI: 10.1110/PS.073271408