Fluorine in PDB 1ea1: Cytochrome P450 14 Alpha-Sterol Demethylase (CYP51) From Mycobacterium Tuberculosis in Complex with Fluconazole

The structure of Cytochrome P450 14 Alpha-Sterol Demethylase (CYP51) From Mycobacterium Tuberculosis in Complex with Fluconazole, PDB code: 1ea1 was solved by L.M.Podust, T.L.Poulos, M.R.Waterman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.00 / 2.21
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	46.186, 84.258, 109.754, 90.00, 90.00, 90.00
R / Rfree (%)	20.4 / 24.9

The structure of Cytochrome P450 14 Alpha-Sterol Demethylase (CYP51) From Mycobacterium Tuberculosis in Complex with Fluconazole also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Fluorine atom in the Cytochrome P450 14 Alpha-Sterol Demethylase (CYP51) From Mycobacterium Tuberculosis in Complex with Fluconazole (pdb code 1ea1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Cytochrome P450 14 Alpha-Sterol Demethylase (CYP51) From Mycobacterium Tuberculosis in Complex with Fluconazole, PDB code: 1ea1:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Cytochrome P450 14 Alpha-Sterol Demethylase (CYP51) From Mycobacterium Tuberculosis in Complex with Fluconazole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Cytochrome P450 14 Alpha-Sterol Demethylase (CYP51) From Mycobacterium Tuberculosis in Complex with Fluconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:F470 b:38.5 occ:1.00 F1 A:TPF470 0.0 38.5 1.0 C11 A:TPF470 1.4 35.9 1.0 C12 A:TPF470 2.4 34.8 1.0 C10 A:TPF470 2.4 33.5 1.0 CB A:LEU100 3.2 97.0 1.0 C13 A:TPF470 3.7 33.1 1.0 C9 A:TPF470 3.7 32.5 1.0 NE A:ARG96 3.8 89.3 1.0 CD A:ARG96 3.8 90.2 1.0 CG A:ARG96 4.0 91.2 1.0 CMD A:HEM460 4.1 28.8 1.0 CZ A:ARG96 4.2 88.2 1.0 C8 A:TPF470 4.2 32.0 1.0 N A:LEU100 4.3 97.4 1.0 CA A:LEU100 4.3 96.6 1.0 CB A:MET99 4.4 97.8 1.0 CA A:ARG96 4.5 94.8 1.0 NH1 A:ARG96 4.5 87.3 1.0 CB A:ALA256 4.5 32.9 1.0 C A:MET99 4.5 97.9 1.0 C2D A:HEM460 4.7 29.7 1.0 O A:MET99 4.8 98.2 1.0 NH2 A:ARG96 4.8 87.4 1.0 F2 A:TPF470 4.8 32.3 1.0 CB A:ARG96 4.8 93.5 1.0 N A:ARG96 4.8 94.9 1.0

Fluorine binding site 2 out of 2 in the Cytochrome P450 14 Alpha-Sterol Demethylase (CYP51) From Mycobacterium Tuberculosis in Complex with Fluconazole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Cytochrome P450 14 Alpha-Sterol Demethylase (CYP51) From Mycobacterium Tuberculosis in Complex with Fluconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:F470 b:32.3 occ:1.00 F2 A:TPF470 0.0 32.3 1.0 C13 A:TPF470 1.3 33.1 1.0 C12 A:TPF470 2.4 34.8 1.0 C8 A:TPF470 2.4 32.0 1.0 CD1 A:PHE255 2.9 29.1 1.0 C1 A:TPF470 3.0 29.0 1.0 C5 A:TPF470 3.2 27.5 1.0 C2 A:TPF470 3.2 26.0 1.0 CE1 A:PHE255 3.6 31.0 1.0 CE A:MET79 3.6 33.4 1.0 C11 A:TPF470 3.7 35.9 1.0 C9 A:TPF470 3.7 32.5 1.0 CG A:PHE255 3.7 29.9 1.0 N4 A:TPF470 3.8 29.5 1.0 N6 A:TPF470 3.9 32.3 1.0 CB A:PHE255 4.0 28.2 1.0 C10 A:TPF470 4.2 33.5 1.0 CZ A:PHE83 4.2 47.2 1.0 N A:ALA256 4.3 34.2 1.0 N1 A:TPF470 4.3 25.4 1.0 O A:TPF470 4.4 28.0 1.0 C A:PHE255 4.5 33.2 1.0 CA A:ALA256 4.6 33.7 1.0 CE1 A:PHE83 4.6 45.7 1.0 SD A:MET79 4.6 34.8 1.0 N3 A:TPF470 4.7 24.6 1.0 F1 A:TPF470 4.8 38.5 1.0 CZ A:PHE255 4.8 30.0 1.0 O A:PHE255 4.9 33.9 1.0 CD2 A:PHE255 4.9 28.7 1.0 CA A:PHE255 4.9 32.4 1.0

L.M.Podust, T.L.Poulos, M.R.Waterman. Crystal Structure of Cytochrome P450 14ALPHA -Sterol Demethylase (CYP51) From Mycobacterium Tuberculosis in Complex with Azole Inhibitors Proc.Natl.Acad.Sci.Usa V. 98 3068 2001.
ISSN: ISSN 0027-8424
PubMed: 11248033
DOI: 10.1073/PNAS.061562898