Fluorine in PDB 4pfa: Crystal Structure of M. Tuberculosis in Complex with Bto - Covalent Adduct

The structure of Crystal Structure of M. Tuberculosis in Complex with Bto - Covalent Adduct, PDB code: 4pfa was solved by J.Neres, M.Panda, S.Cole, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.91 / 2.56
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	72.856, 82.013, 81.148, 90.00, 100.77, 90.00
R / Rfree (%)	25.7 / 30.7

The binding sites of Fluorine atom in the Crystal Structure of M. Tuberculosis in Complex with Bto - Covalent Adduct (pdb code 4pfa). 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 in Complex with Bto - Covalent Adduct, PDB code: 4pfa:
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 in Complex with Bto - Covalent Adduct


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 in Complex with Bto - Covalent Adduct within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:79.8 occ:1.00 F1 A:N77502 0.0 79.8 1.0 C3 A:N77502 1.3 81.1 1.0 F2 A:N77502 2.1 80.3 1.0 F3 A:N77502 2.2 80.4 1.0 C2 A:N77502 2.3 81.6 1.0 C4 A:N77502 2.6 83.4 1.0 C1 A:N77502 3.6 81.1 1.0 N A:LYS134 3.8 45.4 1.0 CA A:LYS134 4.0 46.0 1.0 C A:GLY133 4.0 44.1 1.0 C5 A:N77502 4.0 85.8 1.0 O A:GLY133 4.3 44.7 1.0 CG1 A:VAL365 4.4 55.7 1.0 O4 A:FAD501 4.4 44.0 1.0 CB A:SER228 4.4 52.1 1.0 CB A:LYS134 4.5 46.8 1.0 CA A:GLY133 4.5 43.9 1.0 CD A:LYS367 4.6 47.8 1.0 C16 A:N77502 4.8 80.2 1.0 OH A:TYR314 4.8 80.7 1.0 CG A:LYS134 4.8 47.6 1.0 C15 A:N77502 4.9 84.1 1.0 OG A:SER228 4.9 52.8 1.0

Fluorine binding site 2 out of 6 in the Crystal Structure of M. Tuberculosis in Complex with Bto - Covalent Adduct


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 in Complex with Bto - Covalent Adduct within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:80.3 occ:1.00 F2 A:N77502 0.0 80.3 1.0 C3 A:N77502 1.3 81.1 1.0 F1 A:N77502 2.1 79.8 1.0 F3 A:N77502 2.2 80.4 1.0 C2 A:N77502 2.3 81.6 1.0 C1 A:N77502 3.0 81.1 1.0 C4 A:N77502 3.3 83.4 1.0 CG1 A:VAL365 3.5 55.7 1.0 CB A:LYS367 3.5 45.5 1.0 ND2 A:ASN385 3.7 42.3 1.0 CD A:LYS367 4.2 47.8 1.0 CG A:LYS367 4.2 46.8 1.0 C16 A:N77502 4.3 80.2 1.0 CB A:VAL365 4.4 55.5 1.0 CB A:SER228 4.5 52.1 1.0 C5 A:N77502 4.5 85.8 1.0 N A:LYS367 4.6 46.7 1.0 CA A:LYS367 4.7 45.3 1.0 C A:PHE366 4.7 47.5 1.0 O A:PHE366 4.8 46.3 1.0 C15 A:N77502 4.9 84.1 1.0 CG A:ASN385 4.9 42.5 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure of M. Tuberculosis in Complex with Bto - Covalent Adduct


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 in Complex with Bto - Covalent Adduct within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:80.4 occ:1.00 F3 A:N77502 0.0 80.4 1.0 C3 A:N77502 1.3 81.1 1.0 F1 A:N77502 2.2 79.8 1.0 F2 A:N77502 2.2 80.3 1.0 C2 A:N77502 2.3 81.6 1.0 C1 A:N77502 2.9 81.1 1.0 ND1 A:HIS132 3.4 43.5 1.0 C4 A:N77502 3.4 83.4 1.0 CE1 A:HIS132 3.7 43.3 1.0 ND2 A:ASN385 4.0 42.3 1.0 O4 A:FAD501 4.1 44.0 1.0 C16 A:N77502 4.2 80.2 1.0 C A:GLY133 4.2 44.1 1.0 O A:GLY133 4.3 44.7 1.0 CA A:GLY133 4.4 43.9 1.0 O A:HIS132 4.6 42.0 1.0 CD A:LYS367 4.6 47.8 1.0 C5 A:N77502 4.6 85.8 1.0 N A:LYS134 4.7 45.4 1.0 N3 A:FAD501 4.7 42.6 1.0 CE1 A:PHE369 4.7 35.3 1.0 NE2 A:GLN336 4.7 45.2 1.0 CG A:HIS132 4.7 43.6 1.0 N A:GLY133 4.8 42.9 1.0 C4 A:FAD501 4.8 42.7 1.0 C A:HIS132 4.8 42.6 1.0 CB A:LYS367 4.9 45.5 1.0 CZ A:PHE369 4.9 34.8 1.0 C15 A:N77502 4.9 84.1 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of M. Tuberculosis in Complex with Bto - Covalent Adduct


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 in Complex with Bto - Covalent Adduct within 5.0Å range: probe atom residue distance (Å) B Occ B:F502 b:75.0 occ:1.00 F1 B:N77502 0.0 75.0 1.0 C3 B:N77502 1.3 76.1 1.0 F2 B:N77502 2.1 75.6 1.0 F3 B:N77502 2.1 75.0 1.0 C2 B:N77502 2.3 77.0 1.0 C4 B:N77502 2.8 78.9 1.0 C B:GLY133 3.2 45.1 1.0 O B:GLY133 3.4 44.1 1.0 N B:LYS134 3.5 45.6 1.0 C1 B:N77502 3.5 78.0 1.0 CA B:GLY133 3.5 45.3 1.0 O4 B:FAD501 3.9 55.2 1.0 CA B:LYS134 4.0 46.0 1.0 C5 B:N77502 4.1 82.0 1.0 ND1 B:HIS132 4.3 44.3 1.0 N B:GLY133 4.4 45.5 1.0 O B:HIS132 4.4 44.9 1.0 OH B:TYR314 4.5 82.9 1.0 C16 B:N77502 4.6 78.6 1.0 C B:HIS132 4.7 44.9 1.0 CD B:LYS367 4.7 42.4 1.0 C4 B:FAD501 4.8 53.6 1.0 CE1 B:HIS132 4.8 43.9 1.0 N3 B:FAD501 4.9 53.6 1.0 C15 B:N77502 4.9 81.1 1.0 CB B:LYS134 4.9 47.0 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of M. Tuberculosis in Complex with Bto - Covalent Adduct


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 in Complex with Bto - Covalent Adduct within 5.0Å range: probe atom residue distance (Å) B Occ B:F502 b:75.6 occ:1.00 F2 B:N77502 0.0 75.6 1.0 C3 B:N77502 1.3 76.1 1.0 F1 B:N77502 2.1 75.0 1.0 F3 B:N77502 2.1 75.0 1.0 C2 B:N77502 2.3 77.0 1.0 C4 B:N77502 3.0 78.9 1.0 C1 B:N77502 3.3 78.0 1.0 CG1 B:VAL365 3.5 48.4 1.0 CB B:SER228 3.9 48.4 1.0 CB B:LYS367 3.9 42.1 1.0 CD B:LYS367 4.1 42.4 1.0 CG B:LYS367 4.1 42.9 1.0 C5 B:N77502 4.3 82.0 1.0 O B:GLY133 4.5 44.1 1.0 C16 B:N77502 4.5 78.6 1.0 CA B:LYS134 4.6 46.0 1.0 CD B:LYS134 4.6 50.8 1.0 OG B:SER228 4.6 48.2 1.0 C B:GLY133 4.6 45.1 1.0 N B:LYS134 4.7 45.6 1.0 CB B:VAL365 4.8 48.7 1.0 O B:PHE366 4.9 43.8 1.0 O B:SER227 4.9 46.7 1.0 ND2 B:ASN385 4.9 51.6 1.0 C15 B:N77502 4.9 81.1 1.0

Fluorine binding site 6 out of 6 in the Crystal Structure of M. Tuberculosis in Complex with Bto - Covalent Adduct


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 in Complex with Bto - Covalent Adduct within 5.0Å range: probe atom residue distance (Å) B Occ B:F502 b:75.0 occ:1.00 F3 B:N77502 0.0 75.0 1.0 C3 B:N77502 1.3 76.1 1.0 F1 B:N77502 2.1 75.0 1.0 F2 B:N77502 2.1 75.6 1.0 C2 B:N77502 2.3 77.0 1.0 C1 B:N77502 2.7 78.0 1.0 ND2 B:ASN385 3.5 51.6 1.0 C4 B:N77502 3.6 78.9 1.0 ND1 B:HIS132 3.7 44.3 1.0 CE1 B:HIS132 3.9 43.9 1.0 CD B:LYS367 4.1 42.4 1.0 C16 B:N77502 4.1 78.6 1.0 CE1 B:PHE369 4.1 42.3 1.0 CB B:LYS367 4.2 42.1 1.0 O B:GLY133 4.2 44.1 1.0 CZ B:PHE369 4.5 42.2 1.0 CG B:ASN385 4.5 50.6 1.0 C B:GLY133 4.6 45.1 1.0 CG B:LYS367 4.6 42.9 1.0 CG1 B:VAL365 4.7 48.4 1.0 C5 B:N77502 4.8 82.0 1.0 NE2 B:GLN336 4.8 51.1 1.0 O4 B:FAD501 4.8 55.2 1.0 C15 B:N77502 4.9 81.1 1.0 N3 B:N77502 5.0 75.5 1.0

J.Neres, S.Cole. Crystal Structure of M. Tuberculosis in Complex with Bto To Be Published.