Fluorine in PDB 3zhz: Structure of Mycobacterium Tuberculosis Dxr in Complex with A Fosmidomycin Analogue

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

The structure of Structure of Mycobacterium Tuberculosis Dxr in Complex with A Fosmidomycin Analogue, PDB code: 3zhz 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)	81.24 / 2.25
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	70.040, 67.800, 85.430, 90.00, 108.02, 90.00
R / Rfree (%)	20.028 / 24.821

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

Chlorine

(Cl)

2 atoms

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

Fluorine binding site 1 out of 3 in the Structure of Mycobacterium Tuberculosis Dxr in Complex with A Fosmidomycin Analogue


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Mycobacterium Tuberculosis Dxr in Complex with A Fosmidomycin Analogue within 5.0Å range: probe atom residue distance (Å) B Occ A:F1390 b:45.6 occ:1.00 F1 A:FM71390 0.0 45.6 1.0 C30 A:FM71390 1.3 44.3 1.0 F3 A:FM71390 2.1 43.9 1.0 F2 A:FM71390 2.2 45.5 1.0 C20 A:FM71390 2.3 42.2 1.0 C21 A:FM71390 2.7 41.6 1.0 C19 A:FM71390 3.6 39.4 1.0 CB A:SER23 3.7 28.5 1.0 C22 A:FM71390 4.1 40.1 1.0 OG A:SER23 4.3 29.7 1.0 C18 A:FM71390 4.7 37.2 1.0 C23 A:FM71390 4.9 38.0 1.0

Fluorine binding site 2 out of 3 in the Structure of Mycobacterium Tuberculosis Dxr in Complex with A Fosmidomycin Analogue


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Mycobacterium Tuberculosis Dxr in Complex with A Fosmidomycin Analogue within 5.0Å range: probe atom residue distance (Å) B Occ A:F1390 b:45.5 occ:1.00 F2 A:FM71390 0.0 45.5 1.0 C30 A:FM71390 1.3 44.3 1.0 F3 A:FM71390 2.2 43.9 1.0 F1 A:FM71390 2.2 45.6 1.0 C20 A:FM71390 2.3 42.2 1.0 C19 A:FM71390 2.7 39.4 1.0 CB A:SER23 3.4 28.5 1.0 C21 A:FM71390 3.5 41.6 1.0 CD1 A:ILE24 3.5 25.7 1.0 OG A:SER23 3.6 29.7 1.0 CG1 A:ILE24 3.7 25.5 1.0 C18 A:FM71390 4.0 37.2 1.0 N A:ILE24 4.2 26.8 1.0 CA A:SER23 4.5 28.4 1.0 C A:SER23 4.6 27.6 1.0 C22 A:FM71390 4.6 40.1 1.0 CG A:MET267 4.8 22.3 1.0 C23 A:FM71390 4.8 38.0 1.0 N2 A:FM71390 4.9 35.1 1.0 CA A:ILE24 4.9 26.1 1.0 CB A:ILE24 4.9 25.7 1.0 NE2 A:GLN27 4.9 27.2 1.0

Fluorine binding site 3 out of 3 in the Structure of Mycobacterium Tuberculosis Dxr in Complex with A Fosmidomycin Analogue


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Mycobacterium Tuberculosis Dxr in Complex with A Fosmidomycin Analogue within 5.0Å range: probe atom residue distance (Å) B Occ A:F1390 b:43.9 occ:1.00 F3 A:FM71390 0.0 43.9 1.0 C30 A:FM71390 1.3 44.3 1.0 F1 A:FM71390 2.1 45.6 1.0 F2 A:FM71390 2.2 45.5 1.0 C20 A:FM71390 2.4 42.2 1.0 C19 A:FM71390 3.1 39.4 1.0 C21 A:FM71390 3.4 41.6 1.0 OD1 A:ASN209 4.1 40.1 1.0 CG1 A:ILE24 4.1 25.5 1.0 CG A:ASN209 4.1 38.5 1.0 C18 A:FM71390 4.3 37.2 1.0 CD1 A:ILE24 4.4 25.7 1.0 CB A:ASN209 4.4 35.0 1.0 ND2 A:ASN209 4.6 40.4 1.0 C22 A:FM71390 4.6 40.1 1.0 O A:HOH2071 4.7 42.3 1.0 CB A:SER23 4.8 28.5 1.0 C23 A:FM71390 5.0 38.0 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