Fluorine in PDB 4ff6: Mycobacterium Tuberculosis DPRE1 in Complex with CT325 - Monoclinic Crystal Form

The structure of Mycobacterium Tuberculosis DPRE1 in Complex with CT325 - Monoclinic Crystal Form, PDB code: 4ff6 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)	29.93 / 2.60
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	78.260, 84.530, 80.850, 90.00, 103.54, 90.00
R / Rfree (%)	19.3 / 24.4

The binding sites of Fluorine atom in the Mycobacterium Tuberculosis DPRE1 in Complex with CT325 - Monoclinic Crystal Form (pdb code 4ff6). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Mycobacterium Tuberculosis DPRE1 in Complex with CT325 - Monoclinic Crystal Form, PDB code: 4ff6:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Mycobacterium Tuberculosis DPRE1 in Complex with CT325 - Monoclinic 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 - Monoclinic Crystal Form within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:61.6 occ:1.00 F29 A:0T4502 0.0 61.6 1.0 C7 A:0T4502 1.3 66.4 1.0 F28 A:0T4502 2.1 56.1 1.0 F27 A:0T4502 2.2 66.0 1.0 C6 A:0T4502 2.3 67.0 1.0 C5 A:0T4502 3.0 55.8 1.0 C1 A:0T4502 3.4 54.7 1.0 CG1 A:VAL365 3.7 41.1 1.0 CB A:SER228 3.8 36.6 1.0 C4 A:0T4502 4.3 59.9 1.0 CA A:LYS134 4.3 37.6 1.0 OG A:SER228 4.3 38.7 1.0 N A:LYS134 4.4 35.2 1.0 CD A:LYS367 4.5 39.3 1.0 C2 A:0T4502 4.6 57.7 1.0 C A:GLY133 4.6 36.1 1.0 CB A:LYS367 4.7 37.7 1.0 CB A:LYS134 4.7 39.0 1.0 CG A:LYS134 4.8 34.7 1.0 CB A:VAL365 4.9 48.5 1.0 C3 A:0T4502 4.9 55.9 1.0 O A:GLY133 4.9 37.5 1.0

Fluorine binding site 2 out of 6 in the Mycobacterium Tuberculosis DPRE1 in Complex with CT325 - Monoclinic 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 - Monoclinic Crystal Form within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:66.0 occ:1.00 F27 A:0T4502 0.0 66.0 1.0 C7 A:0T4502 1.3 66.4 1.0 F29 A:0T4502 2.2 61.6 1.0 F28 A:0T4502 2.2 56.1 1.0 C6 A:0T4502 2.4 67.0 1.0 C1 A:0T4502 2.8 54.7 1.0 C5 A:0T4502 3.7 55.8 1.0 CD2 A:HIS132 3.8 30.3 1.0 CD A:LYS367 3.8 39.3 1.0 ND2 A:ASN385 3.9 39.9 1.0 C2 A:0T4502 4.2 57.7 1.0 NE2 A:HIS132 4.2 37.4 1.0 CG A:LYS367 4.2 33.6 1.0 CB A:LYS367 4.3 37.7 1.0 O A:GLY133 4.3 37.5 1.0 C A:GLY133 4.4 36.1 1.0 CE1 A:PHE369 4.6 30.6 1.0 N A:LYS134 4.7 35.2 1.0 C4 A:0T4502 4.8 59.9 1.0 CG1 A:VAL365 4.8 41.1 1.0 CA A:GLY133 4.8 33.2 1.0 O10 A:0T4502 4.8 48.0 1.0 O4 A:FAD501 4.9 42.2 1.0 C3 A:0T4502 5.0 55.9 1.0 CA A:LYS134 5.0 37.6 1.0

Fluorine binding site 3 out of 6 in the Mycobacterium Tuberculosis DPRE1 in Complex with CT325 - Monoclinic 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 - Monoclinic Crystal Form within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:56.1 occ:1.00 F28 A:0T4502 0.0 56.1 1.0 C7 A:0T4502 1.3 66.4 1.0 F29 A:0T4502 2.1 61.6 1.0 F27 A:0T4502 2.2 66.0 1.0 C6 A:0T4502 2.3 67.0 1.0 C5 A:0T4502 2.8 55.8 1.0 O4 A:FAD501 3.3 42.2 1.0 C1 A:0T4502 3.5 54.7 1.0 C A:GLY133 3.5 36.1 1.0 CA A:GLY133 3.5 33.2 1.0 N A:LYS134 3.6 35.2 1.0 O A:GLY133 4.1 37.5 1.0 C4 A:0T4502 4.1 59.9 1.0 CD2 A:HIS132 4.1 30.3 1.0 CA A:LYS134 4.2 37.6 1.0 C4 A:FAD501 4.4 31.1 1.0 O A:HIS132 4.4 30.9 1.0 N A:GLY133 4.4 31.9 1.0 N3 A:FAD501 4.6 28.6 1.0 C2 A:0T4502 4.6 57.7 1.0 NE2 A:HIS132 4.7 37.4 1.0 C A:HIS132 4.7 31.6 1.0 CB A:LYS134 4.9 39.0 1.0 C3 A:0T4502 4.9 55.9 1.0 O15 A:0T4502 5.0 70.9 1.0

Fluorine binding site 4 out of 6 in the Mycobacterium Tuberculosis DPRE1 in Complex with CT325 - Monoclinic Crystal Form


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Mycobacterium Tuberculosis DPRE1 in Complex with CT325 - Monoclinic Crystal Form within 5.0Å range: probe atom residue distance (Å) B Occ B:F502 b:61.5 occ:1.00 F29 B:0T4502 0.0 61.5 1.0 C7 B:0T4502 1.3 68.8 1.0 F27 B:0T4502 2.2 67.2 1.0 F28 B:0T4502 2.2 72.0 1.0 C6 B:0T4502 2.3 73.1 1.0 C5 B:0T4502 2.9 75.4 1.0 C1 B:0T4502 3.5 63.0 1.0 CA B:LYS134 3.8 39.1 1.0 N B:LYS134 3.8 39.3 1.0 CB B:SER228 3.9 40.5 1.0 CB B:LYS134 4.0 43.9 1.0 OG B:SER228 4.1 37.9 1.0 C B:GLY133 4.2 36.1 1.0 CG1 B:VAL365 4.2 55.5 1.0 C4 B:0T4502 4.2 73.8 1.0 CG B:LYS134 4.5 49.1 1.0 O B:GLY133 4.6 37.5 1.0 CD B:LYS367 4.6 39.0 1.0 C2 B:0T4502 4.7 75.8 1.0 CA B:GLY133 4.8 34.7 1.0 O4 B:FAD501 4.8 40.7 1.0 C3 B:0T4502 5.0 67.7 1.0

Fluorine binding site 5 out of 6 in the Mycobacterium Tuberculosis DPRE1 in Complex with CT325 - Monoclinic Crystal Form


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Mycobacterium Tuberculosis DPRE1 in Complex with CT325 - Monoclinic Crystal Form within 5.0Å range: probe atom residue distance (Å) B Occ B:F502 b:67.2 occ:1.00 F27 B:0T4502 0.0 67.2 1.0 C7 B:0T4502 1.3 68.8 1.0 F28 B:0T4502 2.2 72.0 1.0 F29 B:0T4502 2.2 61.5 1.0 C6 B:0T4502 2.3 73.1 1.0 C1 B:0T4502 2.6 63.0 1.0 CD B:LYS367 3.4 39.0 1.0 C5 B:0T4502 3.6 75.4 1.0 CB B:LYS367 3.7 45.5 1.0 CG B:LYS367 3.9 45.0 1.0 ND2 B:ASN385 3.9 51.8 1.0 C2 B:0T4502 4.0 75.8 1.0 CD2 B:HIS132 4.3 37.4 1.0 O B:GLY133 4.3 37.5 1.0 CG1 B:VAL365 4.4 55.5 1.0 C B:GLY133 4.4 36.1 1.0 CB B:SER228 4.6 40.5 1.0 NE2 B:HIS132 4.6 40.1 1.0 N B:LYS134 4.6 39.3 1.0 CA B:LYS134 4.7 39.1 1.0 N8 B:0T4502 4.7 73.3 1.0 C4 B:0T4502 4.7 73.8 1.0 O10 B:0T4502 4.8 57.8 1.0 CE B:LYS367 4.8 40.0 1.0 C3 B:0T4502 4.9 67.7 1.0 CE1 B:PHE369 4.9 39.7 1.0

Fluorine binding site 6 out of 6 in the Mycobacterium Tuberculosis DPRE1 in Complex with CT325 - Monoclinic Crystal Form


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Mycobacterium Tuberculosis DPRE1 in Complex with CT325 - Monoclinic Crystal Form within 5.0Å range: probe atom residue distance (Å) B Occ B:F502 b:72.0 occ:1.00 F28 B:0T4502 0.0 72.0 1.0 C7 B:0T4502 1.3 68.8 1.0 F27 B:0T4502 2.2 67.2 1.0 F29 B:0T4502 2.2 61.5 1.0 C6 B:0T4502 2.3 73.1 1.0 C5 B:0T4502 3.1 75.4 1.0 C1 B:0T4502 3.1 63.0 1.0 C B:GLY133 3.2 36.1 1.0 CA B:GLY133 3.3 34.7 1.0 CD2 B:HIS132 3.5 37.4 1.0 N B:LYS134 3.5 39.3 1.0 O4 B:FAD501 3.6 40.7 1.0 O B:GLY133 3.6 37.5 1.0 NE2 B:HIS132 4.0 40.1 1.0 N B:GLY133 4.1 33.1 1.0 O B:HIS132 4.1 33.3 1.0 CA B:LYS134 4.2 39.1 1.0 C4 B:0T4502 4.3 73.8 1.0 C B:HIS132 4.3 34.1 1.0 C2 B:0T4502 4.3 75.8 1.0 C4 B:FAD501 4.5 38.1 1.0 N3 B:FAD501 4.5 38.6 1.0 CG B:HIS132 4.6 36.5 1.0 CD B:LYS367 4.7 39.0 1.0 C3 B:0T4502 4.8 67.7 1.0 CB B:LYS134 5.0 43.9 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