Fluorine in PDB 4pfd: Crystal Structure of M. Tuberculosis in Complex with A Cbt - Non- Covalent Adduct

The structure of Crystal Structure of M. Tuberculosis in Complex with A Cbt - Non- Covalent Adduct, PDB code: 4pfd 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)	48.02 / 2.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	59.521, 84.129, 90.149, 90.00, 100.73, 90.00
R / Rfree (%)	20.9 / 23.6

The binding sites of Fluorine atom in the Crystal Structure of M. Tuberculosis in Complex with A Cbt - Non- Covalent Adduct (pdb code 4pfd). 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 A Cbt - Non- Covalent Adduct, PDB code: 4pfd:
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 A Cbt - Non- 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 A Cbt - Non- Covalent Adduct within 5.0Å range: probe atom residue distance (Å) B Occ A:F503 b:46.9 occ:0.90 FAF A:2R2503 0.0 46.9 0.9 CAD A:2R2503 1.3 46.6 0.9 FAG A:2R2503 2.1 47.1 0.9 FAE A:2R2503 2.1 46.8 0.9 CAC A:2R2503 2.3 46.2 0.9 CAH A:2R2503 2.6 45.6 0.9 CD2 A:TYR314 3.1 41.2 1.0 CD2 A:LEU317 3.2 60.9 1.0 CE2 A:TYR314 3.3 40.8 1.0 CAB A:2R2503 3.7 45.8 0.9 CAI A:2R2503 4.0 45.6 0.9 CA A:GLY117 4.1 31.6 1.0 CAA A:2R2503 4.4 45.4 0.9 CG A:TYR314 4.4 41.5 1.0 N A:GLY117 4.4 30.6 1.0 CG A:LEU317 4.6 62.0 1.0 CZ A:TYR314 4.7 40.6 1.0 O A:HOH669 4.7 29.1 1.0 C A:PRO116 4.7 29.8 1.0 O A:PRO116 4.8 29.9 1.0 CB A:LYS134 4.8 22.0 1.0 OG A:SER228 4.9 25.7 1.0 CAZ A:2R2503 4.9 45.7 0.9 NAJ A:2R2503 4.9 45.8 0.9 CAY A:2R2503 5.0 45.6 0.9 CB A:TYR314 5.0 42.1 1.0 O4 A:FAD501 5.0 27.3 1.0

Fluorine binding site 2 out of 6 in the Crystal Structure of M. Tuberculosis in Complex with A Cbt - Non- 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 A Cbt - Non- Covalent Adduct within 5.0Å range: probe atom residue distance (Å) B Occ A:F503 b:47.1 occ:0.90 FAG A:2R2503 0.0 47.1 0.9 CAD A:2R2503 1.3 46.6 0.9 FAF A:2R2503 2.1 46.9 0.9 FAE A:2R2503 2.2 46.8 0.9 CAC A:2R2503 2.3 46.2 0.9 CAA A:2R2503 3.0 45.4 0.9 CAB A:2R2503 3.0 45.8 0.9 OG A:SER228 3.1 25.7 1.0 CB A:SER228 3.4 25.1 1.0 CAH A:2R2503 3.4 45.6 0.9 CB A:LYS134 3.7 22.0 1.0 CG A:LYS134 3.7 22.4 1.0 CD A:LYS134 3.9 22.8 1.0 CA A:LYS134 4.0 21.5 1.0 N A:LYS134 4.2 21.4 1.0 CE2 A:TYR314 4.2 40.8 1.0 CAZ A:2R2503 4.4 45.7 0.9 CD2 A:TYR314 4.4 41.2 1.0 CAI A:2R2503 4.6 45.6 0.9 CG1 A:VAL365 4.6 31.6 1.0 CE A:LYS134 4.8 23.2 1.0 O A:HOH669 4.9 29.1 1.0 CA A:SER228 4.9 25.1 1.0 CD2 A:LEU317 5.0 60.9 1.0 C A:GLY133 5.0 21.3 1.0 O A:HOH635 5.0 30.8 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure of M. Tuberculosis in Complex with A Cbt - Non- 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 A Cbt - Non- Covalent Adduct within 5.0Å range: probe atom residue distance (Å) B Occ A:F503 b:46.8 occ:0.90 FAE A:2R2503 0.0 46.8 0.9 CAD A:2R2503 1.3 46.6 0.9 FAF A:2R2503 2.1 46.9 0.9 FAG A:2R2503 2.2 47.1 0.9 CAC A:2R2503 2.3 46.2 0.9 CAB A:2R2503 3.1 45.8 0.9 N A:LYS134 3.1 21.4 1.0 CAA A:2R2503 3.2 45.4 0.9 O A:HOH669 3.2 29.1 1.0 CAH A:2R2503 3.3 45.6 0.9 CE2 A:TYR314 3.6 40.8 1.0 CB A:LYS134 3.6 22.0 1.0 CA A:LYS134 3.7 21.5 1.0 C A:GLY133 3.7 21.3 1.0 CA A:GLY133 3.9 21.2 1.0 O A:LEU115 4.0 27.7 1.0 CD2 A:TYR314 4.2 41.2 1.0 O4 A:FAD501 4.3 27.3 1.0 CAZ A:2R2503 4.5 45.7 0.9 CG A:LYS134 4.5 22.4 1.0 CAI A:2R2503 4.5 45.6 0.9 C A:PRO116 4.5 29.8 1.0 N A:GLY117 4.6 30.6 1.0 CZ A:TYR314 4.6 40.6 1.0 O A:GLY133 4.6 21.2 1.0 OH A:TYR314 4.7 40.2 1.0 CA A:PRO116 4.8 28.9 1.0 CD A:LYS134 4.8 22.8 1.0 O A:PRO116 4.8 29.9 1.0 CA A:GLY117 5.0 31.6 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of M. Tuberculosis in Complex with A Cbt - Non- 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 A Cbt - Non- Covalent Adduct within 5.0Å range: probe atom residue distance (Å) B Occ B:F502 b:50.9 occ:0.90 FAF B:2R2502 0.0 50.9 0.9 CAD B:2R2502 1.3 50.8 0.9 FAE B:2R2502 2.1 50.8 0.9 FAG B:2R2502 2.2 51.2 0.9 CAC B:2R2502 2.3 50.5 0.9 CAB B:2R2502 3.0 50.2 0.9 CAA B:2R2502 3.0 50.1 0.9 OG B:SER228 3.3 29.3 1.0 CAH B:2R2502 3.4 49.8 0.9 CB B:SER228 3.6 29.3 1.0 CG B:LYS134 3.7 26.2 1.0 CB B:LYS134 3.8 25.6 1.0 CD B:LYS134 3.8 26.8 1.0 CD2 B:TYR314 4.3 48.6 1.0 CA B:LYS134 4.3 25.0 1.0 CE2 B:TYR314 4.3 48.5 1.0 CAZ B:2R2502 4.4 49.8 0.9 N B:LYS134 4.5 24.9 1.0 CE B:LYS134 4.6 27.2 1.0 CAI B:2R2502 4.6 49.8 0.9 CG1 B:VAL365 4.7 38.6 1.0 O B:HOH656 5.0 32.4 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of M. Tuberculosis in Complex with A Cbt - Non- 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 A Cbt - Non- Covalent Adduct within 5.0Å range: probe atom residue distance (Å) B Occ B:F502 b:51.2 occ:0.90 FAG B:2R2502 0.0 51.2 0.9 CAD B:2R2502 1.3 50.8 0.9 FAE B:2R2502 2.1 50.8 0.9 FAF B:2R2502 2.2 50.9 0.9 CAC B:2R2502 2.3 50.5 0.9 CAB B:2R2502 3.1 50.2 0.9 CAA B:2R2502 3.2 50.1 0.9 N B:LYS134 3.2 24.9 1.0 CAH B:2R2502 3.3 49.8 0.9 O B:HOH670 3.4 30.4 1.0 CE2 B:TYR314 3.4 48.5 1.0 CB B:LYS134 3.4 25.6 1.0 CA B:LYS134 3.7 25.0 1.0 CD2 B:TYR314 3.9 48.6 1.0 C B:GLY133 4.0 24.6 1.0 O B:LEU115 4.1 26.9 1.0 CG B:LYS134 4.2 26.2 1.0 CA B:GLY133 4.2 24.3 1.0 CAZ B:2R2502 4.5 49.8 0.9 CZ B:TYR314 4.5 48.4 1.0 CAI B:2R2502 4.6 49.8 0.9 CD B:LYS134 4.6 26.8 1.0 O4 B:FAD501 4.6 26.9 1.0 OH B:TYR314 4.7 48.3 1.0 C B:PRO116 4.8 28.4 1.0 N B:GLY117 4.9 29.1 1.0 O B:GLY133 4.9 24.7 1.0 O B:PRO116 4.9 28.9 1.0

Fluorine binding site 6 out of 6 in the Crystal Structure of M. Tuberculosis in Complex with A Cbt - Non- 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 A Cbt - Non- Covalent Adduct within 5.0Å range: probe atom residue distance (Å) B Occ B:F502 b:50.8 occ:0.90 FAE B:2R2502 0.0 50.8 0.9 CAD B:2R2502 1.3 50.8 0.9 FAF B:2R2502 2.1 50.9 0.9 FAG B:2R2502 2.1 51.2 0.9 CAC B:2R2502 2.3 50.5 0.9 CAH B:2R2502 2.6 49.8 0.9 CD2 B:TYR314 2.9 48.6 1.0 CE2 B:TYR314 3.2 48.5 1.0 CAB B:2R2502 3.7 50.2 0.9 CAI B:2R2502 4.0 49.8 0.9 CG B:TYR314 4.1 48.4 1.0 CA B:GLY117 4.3 29.8 1.0 CAA B:2R2502 4.4 50.1 0.9 CZ B:TYR314 4.6 48.4 1.0 CB B:TYR314 4.6 48.3 1.0 N B:GLY117 4.7 29.1 1.0 O B:PRO116 4.9 28.9 1.0 CAZ B:2R2502 4.9 49.8 0.9 NAJ B:2R2502 4.9 50.2 0.9 O B:TYR314 4.9 51.3 1.0 CAY B:2R2502 4.9 49.8 0.9 CB B:LYS134 4.9 25.6 1.0 C B:PRO116 4.9 28.4 1.0 O B:HOH670 5.0 30.4 1.0

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