Fluorine in PDB 4fdn: Mycobacterium Tuberculosis DPRE1 in Complex with CT325 - Hexagonal Crystal Form

The structure of Mycobacterium Tuberculosis DPRE1 in Complex with CT325 - Hexagonal Crystal Form, PDB code: 4fdn was solved by S.M.Batt, G.S.Besra, K.Futterer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.75 / 2.40
Space group	P 64
Cell size a, b, c (Å), α, β, γ (°)	127.700, 127.700, 64.400, 90.00, 90.00, 120.00
R / Rfree (%)	18.2 / 22.6

The binding sites of Fluorine atom in the Mycobacterium Tuberculosis DPRE1 in Complex with CT325 - Hexagonal Crystal Form (pdb code 4fdn). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Mycobacterium Tuberculosis DPRE1 in Complex with CT325 - Hexagonal Crystal Form, PDB code: 4fdn:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Mycobacterium Tuberculosis DPRE1 in Complex with CT325 - Hexagonal Crystal Form


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Mycobacterium Tuberculosis DPRE1 in Complex with CT325 - Hexagonal Crystal Form within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:53.3 occ:1.00 F29 A:0T4901 0.0 53.3 1.0 C7 A:0T4901 1.3 49.7 1.0 F27 A:0T4901 2.2 46.3 1.0 F28 A:0T4901 2.2 50.9 1.0 C6 A:0T4901 2.3 48.0 1.0 C5 A:0T4901 3.0 41.4 1.0 C1 A:0T4901 3.4 50.4 1.0 N A:LYS134 3.6 35.9 1.0 CA A:LYS134 3.7 32.3 1.0 CB A:SER228 3.8 34.3 1.0 CB A:LYS134 4.0 36.5 1.0 C A:GLY133 4.1 31.1 1.0 OG A:SER228 4.1 34.0 1.0 CG A:LYS134 4.2 42.8 1.0 C4 A:0T4901 4.3 44.4 1.0 CG1 A:VAL365 4.5 37.0 1.0 O A:GLY133 4.5 32.3 1.0 C2 A:0T4901 4.6 43.8 1.0 CA A:GLY133 4.8 26.9 1.0 O4 A:FAD900 4.8 30.4 1.0 CD A:LYS367 4.8 34.3 1.0 C3 A:0T4901 4.9 43.0 1.0

Fluorine binding site 2 out of 3 in the Mycobacterium Tuberculosis DPRE1 in Complex with CT325 - Hexagonal Crystal Form


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Mycobacterium Tuberculosis DPRE1 in Complex with CT325 - Hexagonal Crystal Form within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:46.3 occ:1.00 F27 A:0T4901 0.0 46.3 1.0 C7 A:0T4901 1.3 49.7 1.0 F28 A:0T4901 2.2 50.9 1.0 F29 A:0T4901 2.2 53.3 1.0 C6 A:0T4901 2.3 48.0 1.0 C1 A:0T4901 2.6 50.4 1.0 CD A:LYS367 3.6 34.3 1.0 C5 A:0T4901 3.6 41.4 1.0 O A:GLY133 3.9 32.3 1.0 CB A:LYS367 3.9 33.4 1.0 C2 A:0T4901 4.0 43.8 1.0 C A:GLY133 4.0 31.1 1.0 CG A:LYS367 4.1 37.7 1.0 N A:LYS134 4.2 35.9 1.0 CD2 A:HIS132 4.2 23.7 1.0 CA A:LYS134 4.4 32.3 1.0 O10 A:0T4901 4.6 45.9 1.0 ND2 A:ASN385 4.6 37.8 1.0 CA A:GLY133 4.7 26.9 1.0 C4 A:0T4901 4.7 44.4 1.0 CB A:SER228 4.7 34.3 1.0 N8 A:0T4901 4.7 44.2 1.0 CE1 A:PHE369 4.8 26.5 1.0 C3 A:0T4901 4.8 43.0 1.0 NE2 A:HIS132 4.9 23.2 1.0 CE A:LYS367 4.9 32.9 1.0 CG1 A:VAL365 5.0 37.0 1.0

Fluorine binding site 3 out of 3 in the Mycobacterium Tuberculosis DPRE1 in Complex with CT325 - Hexagonal Crystal Form


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Mycobacterium Tuberculosis DPRE1 in Complex with CT325 - Hexagonal Crystal Form within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:50.9 occ:1.00 F28 A:0T4901 0.0 50.9 1.0 C7 A:0T4901 1.3 49.7 1.0 F27 A:0T4901 2.2 46.3 1.0 F29 A:0T4901 2.2 53.3 1.0 C6 A:0T4901 2.3 48.0 1.0 C5 A:0T4901 2.9 41.4 1.0 C A:GLY133 3.2 31.1 1.0 CA A:GLY133 3.2 26.9 1.0 N A:LYS134 3.3 35.9 1.0 O4 A:FAD900 3.3 30.4 1.0 C1 A:0T4901 3.3 50.4 1.0 O A:GLY133 3.7 32.3 1.0 O A:HIS132 3.7 24.3 1.0 N A:GLY133 4.0 29.1 1.0 CD2 A:HIS132 4.0 23.7 1.0 CA A:LYS134 4.1 32.3 1.0 C A:HIS132 4.1 24.8 1.0 C4 A:0T4901 4.2 44.4 1.0 C4 A:FAD900 4.3 26.0 1.0 N3 A:FAD900 4.4 25.1 1.0 C2 A:0T4901 4.5 43.8 1.0 NE2 A:HIS132 4.7 23.2 1.0 CB A:LYS134 4.8 36.5 1.0 C3 A:0T4901 4.9 43.0 1.0

S.M.Batt, T.Jabeen, V.Bhowruth, L.Quill, P.A.Lund, L.Eggeling, L.J.Alderwick, K.Futterer, G.S.Besra. Structural Basis of Inhibition of Mycobacterium Tuberculosis DPRE1 By Benzothiazinone Inhibitors. Proc.Natl.Acad.Sci.Usa V. 109 11354 2012.
ISSN: ISSN 0027-8424
PubMed: 22733761
DOI: 10.1073/PNAS.1205735109