Manganese in PDB 7ddv: Crystal Structure of M.Tuberculosis Imidazole Glycerol Phosphate Dehydratase in Complex with An Inhibitor

All present enzymatic activity of Crystal Structure of M.Tuberculosis Imidazole Glycerol Phosphate Dehydratase in Complex with An Inhibitor:
4.2.1.19;

The structure of Crystal Structure of M.Tuberculosis Imidazole Glycerol Phosphate Dehydratase in Complex with An Inhibitor, PDB code: 7ddv was solved by S.Tiwari, R.K.Pal, B.K.Biswal, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.74 / 2.20
Space group	P 4 3 2
Cell size a, b, c (Å), α, β, γ (°)	111.829, 111.829, 111.829, 90, 90, 90
R / Rfree (%)	15.6 / 20.5

The structure of Crystal Structure of M.Tuberculosis Imidazole Glycerol Phosphate Dehydratase in Complex with An Inhibitor also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Manganese atom in the Crystal Structure of M.Tuberculosis Imidazole Glycerol Phosphate Dehydratase in Complex with An Inhibitor (pdb code 7ddv). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the Crystal Structure of M.Tuberculosis Imidazole Glycerol Phosphate Dehydratase in Complex with An Inhibitor, PDB code: 7ddv:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the Crystal Structure of M.Tuberculosis Imidazole Glycerol Phosphate Dehydratase in Complex with An Inhibitor


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Crystal Structure of M.Tuberculosis Imidazole Glycerol Phosphate Dehydratase in Complex with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn301 b:22.0 occ:1.00 O A:HOH411 2.1 18.5 1.0 OE1 A:GLU77 2.2 17.6 1.0 NE2 A:HIS152 2.2 21.8 1.0 NE2 A:HIS73 2.2 19.5 1.0 CD A:GLU77 3.0 19.7 1.0 CD2 A:HIS152 3.1 24.0 1.0 CE1 A:HIS73 3.1 20.5 1.0 CE1 A:HIS152 3.2 23.7 1.0 CD2 A:HIS73 3.3 21.4 1.0 OE2 A:GLU77 3.3 20.9 1.0 CG A:GLU77 4.3 19.4 1.0 CG A:HIS152 4.3 22.5 1.0 ND1 A:HIS73 4.3 20.3 1.0 ND1 A:HIS152 4.3 22.9 1.0 CG A:HIS73 4.4 21.1 1.0 CB A:GLU77 4.6 20.3 1.0 O A:HOH472 4.7 43.8 1.0

Manganese binding site 2 out of 2 in the Crystal Structure of M.Tuberculosis Imidazole Glycerol Phosphate Dehydratase in Complex with An Inhibitor


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Crystal Structure of M.Tuberculosis Imidazole Glycerol Phosphate Dehydratase in Complex with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn302 b:22.4 occ:1.00 NE2 A:HIS47 2.2 22.2 1.0 N5 A:H3L303 2.3 24.6 1.0 OE1 A:GLU180 2.3 22.6 1.0 NE2 A:HIS176 2.3 21.1 1.0 N3 A:H3L303 2.3 25.5 1.0 C4 A:H3L303 3.1 26.2 1.0 CE1 A:HIS176 3.2 22.1 1.0 CE1 A:HIS47 3.2 23.2 1.0 CD2 A:HIS47 3.2 20.9 1.0 CD A:GLU180 3.2 22.4 1.0 C2 A:H3L303 3.3 26.8 1.0 CD2 A:HIS176 3.4 21.6 1.0 C6 A:H3L303 3.4 24.5 1.0 OE2 A:GLU180 3.5 22.4 1.0 C1 A:H3L303 4.2 27.6 1.0 N8 A:H3L303 4.2 25.8 1.0 ND1 A:HIS176 4.3 21.5 1.0 ND1 A:HIS47 4.3 22.6 1.0 CG A:HIS47 4.3 19.4 1.0 N7 A:H3L303 4.4 24.9 1.0 CG A:HIS176 4.4 21.6 1.0 CG A:GLU180 4.6 21.7 1.0 CE A:MET48 4.7 21.4 1.0 CE A:MET107 4.8 32.3 1.0 CB A:GLU180 5.0 20.5 1.0

S.Tiwari, R.K.Pal, B.K.Biswal. Crystal Structure of M.Tuberculosis Imidazole Glycerol Phosphate Dehydratase in Complex with An Inhibitor To Be Published.