Manganese in PDB 3zhy: Structure of Mycobacterium Tuberculosis Dxr in Complex with A Di-Substituted Fosmidomycin Analogue

All present enzymatic activity of Structure of Mycobacterium Tuberculosis Dxr in Complex with A Di-Substituted Fosmidomycin Analogue:
1.1.1.267;

The structure of Structure of Mycobacterium Tuberculosis Dxr in Complex with A Di-Substituted Fosmidomycin Analogue, PDB code: 3zhy was solved by C.Bjorkelid, A.M.Jansson, T.Bergfors, T.Unge, S.L.Mowbray, T.A.Jones, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	86.45 / 2.30
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	111.740, 111.740, 136.450, 90.00, 90.00, 90.00
R / Rfree (%)	20.148 / 25.407

The structure of Structure of Mycobacterium Tuberculosis Dxr in Complex with A Di-Substituted Fosmidomycin Analogue also contains other interesting chemical elements:

Chlorine

(Cl)

4 atoms

The binding sites of Manganese atom in the Structure of Mycobacterium Tuberculosis Dxr in Complex with A Di-Substituted Fosmidomycin Analogue (pdb code 3zhy). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the Structure of Mycobacterium Tuberculosis Dxr in Complex with A Di-Substituted Fosmidomycin Analogue, PDB code: 3zhy:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the Structure of Mycobacterium Tuberculosis Dxr in Complex with A Di-Substituted Fosmidomycin Analogue


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Structure of Mycobacterium Tuberculosis Dxr in Complex with A Di-Substituted Fosmidomycin Analogue within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn401 b:32.9 occ:1.00 O2 A:FM6501 2.1 46.5 1.0 OE1 A:GLU153 2.1 30.5 1.0 OD1 A:ASP151 2.1 34.7 1.0 OE2 A:GLU222 2.1 34.0 1.0 O1 A:FM6501 2.2 37.8 1.0 CD A:GLU153 2.9 29.3 1.0 N1 A:FM6501 2.9 39.7 1.0 C1 A:FM6501 2.9 41.4 1.0 OE2 A:GLU153 3.0 28.6 1.0 CD A:GLU222 3.0 32.5 1.0 CG A:ASP151 3.1 38.6 1.0 OD2 A:ASP151 3.4 46.2 1.0 OE1 A:GLU222 3.4 32.1 1.0 NZ A:LYS128 3.7 42.3 1.0 OG A:SER152 4.1 42.4 1.0 ND2 A:ASN218 4.1 26.7 1.0 C5N A:NDP601 4.2 50.7 1.0 N A:SER152 4.2 30.6 1.0 CG A:GLU222 4.2 33.5 1.0 C2 A:FM6501 4.3 41.4 1.0 CG A:GLU153 4.3 24.4 1.0 CB A:ASP151 4.4 40.1 1.0 C12 A:FM6501 4.4 47.4 1.0 N A:GLU153 4.4 25.8 1.0 C4 A:FM6501 4.6 44.0 1.0 C3 A:FM6501 4.7 41.9 1.0 C4N A:NDP601 4.7 52.3 1.0 CA A:ASP151 4.7 33.0 1.0 NZ A:LYS219 4.8 29.3 1.0 C6N A:NDP601 4.8 44.8 1.0 C A:ASP151 4.8 34.8 1.0 CB A:GLU153 4.8 26.2 1.0 OD1 A:ASN218 4.9 29.4 1.0 CA A:SER152 5.0 32.3 1.0 CB A:SER152 5.0 35.5 1.0

Manganese binding site 2 out of 2 in the Structure of Mycobacterium Tuberculosis Dxr in Complex with A Di-Substituted Fosmidomycin Analogue


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Structure of Mycobacterium Tuberculosis Dxr in Complex with A Di-Substituted Fosmidomycin Analogue within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn401 b:39.1 occ:1.00 OD1 B:ASP151 2.1 38.3 1.0 OE2 B:GLU222 2.1 34.9 1.0 O2 B:FM6501 2.2 57.5 1.0 OE1 B:GLU153 2.2 41.6 1.0 O1 B:FM6501 2.2 38.9 1.0 C1 B:FM6501 2.9 50.1 1.0 N1 B:FM6501 2.9 48.2 1.0 CG B:ASP151 3.0 45.2 1.0 CD B:GLU153 3.0 37.7 1.0 CD B:GLU222 3.1 33.1 1.0 OE2 B:GLU153 3.2 44.1 1.0 OD2 B:ASP151 3.2 48.1 1.0 OE1 B:GLU222 3.6 36.1 1.0 NZ B:LYS128 3.7 54.1 1.0 C5N B:NDP601 4.2 77.6 1.0 ND2 B:ASN218 4.3 39.2 1.0 CG B:GLU222 4.3 35.0 1.0 CB B:ASP151 4.3 46.1 1.0 N B:SER152 4.3 38.4 1.0 C2 B:FM6501 4.3 50.3 1.0 CG B:GLU153 4.4 33.8 1.0 C14 B:FM6501 4.4 51.4 1.0 OG B:SER152 4.5 48.3 1.0 N B:GLU153 4.6 30.5 1.0 C6N B:NDP601 4.6 78.0 1.0 CA B:ASP151 4.7 42.6 1.0 C3 B:FM6501 4.7 55.9 1.0 C4 B:FM6501 4.7 46.3 1.0 C B:ASP151 4.8 42.7 1.0 C4N B:NDP601 4.8 83.5 1.0 CB B:GLU153 4.8 32.8 1.0 NZ B:LYS219 4.8 35.9 1.0 CE B:LYS128 5.0 48.8 1.0

A.M.Jansson, A.Wieckowska, C.Bjorkelid, S.Yahiaoui, S.Sooriyaarachchi, M.Lindh, T.Bergfors, S.Dharavath, M.Desroses, S.Suresh, M.Andaloussi, R.Nikhil, S.Sreevalli, B.R.Srinivasa, M.Larhed, T.A.Jones, A.Karlen, S.L.Mowbray. Dxr Inhibition By Potent Mono- and Disubstituted Fosmidomycin Analogues. J.Med.Chem. V. 56 6190 2013.
ISSN: ISSN 0022-2623
PubMed: 23819803
DOI: 10.1021/JM4006498