Fluorine in PDB 4p8h: Crystal Structure of M. Tuberculosis DPRE1 in Complex with the Nitro- Benzothiazole 6A

The structure of Crystal Structure of M. Tuberculosis DPRE1 in Complex with the Nitro- Benzothiazole 6A, PDB code: 4p8h was solved by J.Neres, S.T.Cole, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.84 / 3.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	72.045, 77.297, 81.209, 90.00, 100.31, 90.00
R / Rfree (%)	23.9 / 30.7

The binding sites of Fluorine atom in the Crystal Structure of M. Tuberculosis DPRE1 in Complex with the Nitro- Benzothiazole 6A (pdb code 4p8h). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of M. Tuberculosis DPRE1 in Complex with the Nitro- Benzothiazole 6A, PDB code: 4p8h:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Crystal Structure of M. Tuberculosis DPRE1 in Complex with the Nitro- Benzothiazole 6A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of M. Tuberculosis DPRE1 in Complex with the Nitro- Benzothiazole 6A within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:57.9 occ:1.00 F2 A:O95502 0.0 57.9 1.0 C3 A:O95502 1.3 58.7 1.0 F1 A:O95502 2.1 58.5 1.0 F A:O95502 2.2 58.7 1.0 C2 A:O95502 2.3 59.0 1.0 C20 A:O95502 2.7 58.6 1.0 CB A:LYS367 2.8 44.6 1.0 C1 A:O95502 2.9 59.0 1.0 ND2 A:ASN385 3.1 47.8 1.0 CG A:LYS367 3.2 44.6 1.0 C4 A:O95502 3.5 59.6 1.0 CD A:LYS367 4.1 44.3 1.0 CA A:LYS367 4.2 44.4 1.0 CG A:ASN385 4.2 47.4 1.0 C16 A:O95502 4.3 58.8 1.0 CE1 A:PHE369 4.3 41.5 1.0 CG1 A:VAL365 4.3 49.9 1.0 N A:LYS367 4.5 45.1 1.0 O A:PHE366 4.6 45.1 1.0 C A:PHE366 4.6 45.5 1.0 C5 A:O95502 4.7 60.7 1.0 CD2 A:HIS132 4.7 41.1 1.0 OD1 A:ASN385 4.7 46.5 1.0 NE2 A:HIS132 4.9 41.0 1.0

Fluorine binding site 2 out of 6 in the Crystal Structure of M. Tuberculosis DPRE1 in Complex with the Nitro- Benzothiazole 6A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of M. Tuberculosis DPRE1 in Complex with the Nitro- Benzothiazole 6A within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:58.5 occ:1.00 F1 A:O95502 0.0 58.5 1.0 C3 A:O95502 1.3 58.7 1.0 F2 A:O95502 2.1 57.9 1.0 F A:O95502 2.2 58.7 1.0 C2 A:O95502 2.3 59.0 1.0 C4 A:O95502 2.6 59.6 1.0 C1 A:O95502 3.7 59.0 1.0 C5 A:O95502 4.0 60.7 1.0 CB A:LYS367 4.0 44.6 1.0 CG A:LYS367 4.0 44.6 1.0 CG A:LYS134 4.1 42.6 1.0 O A:GLY133 4.1 41.7 1.0 CD A:LYS367 4.2 44.3 1.0 CB A:SER228 4.2 46.2 1.0 C20 A:O95502 4.3 58.6 1.0 CG1 A:VAL365 4.3 49.9 1.0 C A:GLY133 4.3 41.7 1.0 CA A:LYS134 4.4 42.3 1.0 N A:LYS134 4.5 41.9 1.0 C16 A:O95502 4.8 58.8 1.0 O A:SER227 4.9 45.6 1.0 CE A:LYS367 4.9 44.4 1.0 N20 A:O95502 4.9 61.5 1.0 CB A:LYS134 4.9 42.4 1.0 C15 A:O95502 4.9 60.4 1.0 O4 A:FAD501 5.0 45.0 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure of M. Tuberculosis DPRE1 in Complex with the Nitro- Benzothiazole 6A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of M. Tuberculosis DPRE1 in Complex with the Nitro- Benzothiazole 6A within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:58.7 occ:1.00 F A:O95502 0.0 58.7 1.0 C3 A:O95502 1.3 58.7 1.0 F1 A:O95502 2.2 58.5 1.0 F2 A:O95502 2.2 57.9 1.0 C2 A:O95502 2.3 59.0 1.0 CD2 A:HIS132 3.1 41.1 1.0 C4 A:O95502 3.1 59.6 1.0 C1 A:O95502 3.2 59.0 1.0 C20 A:O95502 3.5 58.6 1.0 NE2 A:HIS132 3.6 41.0 1.0 O A:GLY133 3.7 41.7 1.0 O4 A:FAD501 4.1 45.0 1.0 C A:GLY133 4.1 41.7 1.0 CG A:LYS367 4.3 44.6 1.0 CE1 A:PHE369 4.3 41.5 1.0 C5 A:O95502 4.3 60.7 1.0 CG A:HIS132 4.4 41.0 1.0 CA A:GLY133 4.5 41.7 1.0 ND2 A:ASN385 4.5 47.8 1.0 CB A:LYS367 4.5 44.6 1.0 C16 A:O95502 4.5 58.8 1.0 O A:HIS132 4.6 41.0 1.0 N3 A:FAD501 4.7 44.5 1.0 N A:GLY133 4.7 41.4 1.0 C A:HIS132 4.8 41.0 1.0 CZ A:PHE369 4.8 41.5 1.0 C4 A:FAD501 4.8 44.6 1.0 N A:LYS134 4.8 41.9 1.0 CE1 A:HIS132 4.9 40.7 1.0 C15 A:O95502 5.0 60.4 1.0 CD A:LYS367 5.0 44.3 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of M. Tuberculosis DPRE1 in Complex with the Nitro- Benzothiazole 6A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of M. Tuberculosis DPRE1 in Complex with the Nitro- Benzothiazole 6A within 5.0Å range: probe atom residue distance (Å) B Occ B:F502 b:66.4 occ:1.00 F2 B:O95502 0.0 66.4 1.0 C3 B:O95502 1.3 66.0 1.0 F B:O95502 2.1 65.4 1.0 F1 B:O95502 2.2 65.1 1.0 C2 B:O95502 2.3 66.0 1.0 C1 B:O95502 3.1 66.1 1.0 C20 B:O95502 3.1 66.7 1.0 C4 B:O95502 3.4 66.4 1.0 O B:GLY133 3.4 42.4 1.0 CD2 B:HIS132 3.4 40.3 1.0 C B:GLY133 3.6 42.3 1.0 CA B:GLY133 4.0 41.8 1.0 CD B:LYS367 4.1 42.1 1.0 NE2 B:HIS132 4.1 40.5 1.0 O4 B:FAD501 4.1 45.3 1.0 O B:HIS132 4.2 40.4 1.0 N B:LYS134 4.3 42.3 1.0 N B:GLY133 4.4 40.8 1.0 C16 B:O95502 4.4 66.1 1.0 C B:HIS132 4.5 40.2 1.0 CE1 B:PHE369 4.6 40.8 1.0 CG B:HIS132 4.6 40.1 1.0 C5 B:O95502 4.6 67.3 1.0 ND2 B:ASN385 4.6 47.9 1.0 CA B:LYS134 4.7 42.7 1.0 N3 B:FAD501 4.9 45.0 1.0 CB B:LYS367 4.9 42.7 1.0 CZ B:PHE369 4.9 40.8 1.0 C4 B:FAD501 5.0 45.1 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of M. Tuberculosis DPRE1 in Complex with the Nitro- Benzothiazole 6A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of M. Tuberculosis DPRE1 in Complex with the Nitro- Benzothiazole 6A within 5.0Å range: probe atom residue distance (Å) B Occ B:F502 b:65.1 occ:1.00 F1 B:O95502 0.0 65.1 1.0 C3 B:O95502 1.3 66.0 1.0 F B:O95502 2.1 65.4 1.0 F2 B:O95502 2.2 66.4 1.0 C2 B:O95502 2.3 66.0 1.0 C1 B:O95502 3.0 66.1 1.0 C20 B:O95502 3.0 66.7 1.0 CB B:LYS367 3.3 42.7 1.0 C4 B:O95502 3.4 66.4 1.0 CD B:LYS367 3.4 42.1 1.0 CG1 B:VAL365 3.8 56.2 1.0 CG B:LYS367 3.9 42.4 1.0 ND2 B:ASN385 4.2 47.9 1.0 CB B:SER228 4.3 46.4 1.0 C16 B:O95502 4.4 66.1 1.0 O B:GLY133 4.5 42.4 1.0 C5 B:O95502 4.6 67.3 1.0 CA B:LYS367 4.6 42.7 1.0 N B:LYS367 4.7 44.5 1.0 CE B:LYS367 4.8 41.6 1.0 O B:PHE366 4.8 46.2 1.0 C B:GLY133 4.8 42.3 1.0 CA B:LYS134 4.9 42.7 1.0 C B:PHE366 4.9 46.5 1.0 CB B:VAL365 4.9 55.5 1.0 CG B:LYS134 4.9 45.4 1.0

Fluorine binding site 6 out of 6 in the Crystal Structure of M. Tuberculosis DPRE1 in Complex with the Nitro- Benzothiazole 6A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of M. Tuberculosis DPRE1 in Complex with the Nitro- Benzothiazole 6A within 5.0Å range: probe atom residue distance (Å) B Occ B:F502 b:65.4 occ:1.00 F B:O95502 0.0 65.4 1.0 C3 B:O95502 1.3 66.0 1.0 F2 B:O95502 2.1 66.4 1.0 F1 B:O95502 2.1 65.1 1.0 C2 B:O95502 2.3 66.0 1.0 C4 B:O95502 2.6 66.4 1.0 CG B:LYS134 3.2 45.4 1.0 N B:LYS134 3.3 42.3 1.0 C B:GLY133 3.4 42.3 1.0 CA B:LYS134 3.5 42.7 1.0 O B:GLY133 3.6 42.4 1.0 C1 B:O95502 3.7 66.1 1.0 CB B:LYS134 3.9 43.8 1.0 C5 B:O95502 4.0 67.3 1.0 CA B:GLY133 4.1 41.8 1.0 CD B:LYS367 4.1 42.1 1.0 CB B:SER228 4.3 46.4 1.0 C20 B:O95502 4.3 66.7 1.0 CD B:LYS134 4.4 46.9 1.0 CG1 B:VAL365 4.7 56.2 1.0 OG B:SER228 4.8 46.4 1.0 O4 B:FAD501 4.8 45.3 1.0 C B:LYS134 4.9 42.4 1.0 C16 B:O95502 4.9 66.1 1.0 CB B:LYS367 4.9 42.7 1.0 N20 B:O95502 4.9 68.3 1.0 C15 B:O95502 5.0 67.2 1.0

J.Neres, S.T.Cole. Non-Mutagenic Nitrobenzothiazoles As Novel Anti-Tubercular Agents: A Balance Between Potency and Electron Affinity To Be Published.