Iron 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:

Fluorine

(F)

2 atoms

The binding sites of Iron 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 Iron atom.
In total only one binding site of Iron was determined in the Cytochrome P450 14 Alpha-Sterol Demethylase (CYP51) From Mycobacterium Tuberculosis in Complex with Fluconazole, PDB code: 1ea1:

Iron binding site 1 out of 1 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 Iron with other atoms in the Fe 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:Fe460 b:26.1 occ:1.00 FE A:HEM460 0.0 26.1 1.0 ND A:HEM460 2.0 26.9 1.0 NC A:HEM460 2.0 24.3 1.0 NB A:HEM460 2.0 23.2 1.0 NA A:HEM460 2.0 25.1 1.0 SG A:CYS394 2.3 19.4 1.0 N5 A:TPF470 2.3 31.7 1.0 C4D A:HEM460 3.0 28.5 1.0 C1D A:HEM460 3.0 26.9 1.0 C1C A:HEM460 3.0 23.9 1.0 C1B A:HEM460 3.1 21.8 1.0 C1A A:HEM460 3.1 26.4 1.0 C4C A:HEM460 3.1 23.9 1.0 C4A A:HEM460 3.1 23.4 1.0 C4B A:HEM460 3.1 21.4 1.0 C7 A:TPF470 3.1 33.1 1.0 C6 A:TPF470 3.4 30.8 1.0 CB A:CYS394 3.4 21.8 1.0 CHA A:HEM460 3.4 28.3 1.0 CHD A:HEM460 3.4 25.3 1.0 CHB A:HEM460 3.4 20.8 1.0 CHC A:HEM460 3.4 22.8 1.0 CA A:CYS394 4.2 25.4 1.0 N6 A:TPF470 4.3 32.3 1.0 C3D A:HEM460 4.3 29.9 1.0 C2D A:HEM460 4.3 29.7 1.0 C2B A:HEM460 4.3 20.4 1.0 C3B A:HEM460 4.3 22.7 1.0 C3A A:HEM460 4.3 23.9 1.0 C2A A:HEM460 4.3 26.9 1.0 C2C A:HEM460 4.3 25.1 1.0 C3C A:HEM460 4.3 24.9 1.0 N4 A:TPF470 4.4 29.5 1.0 N A:GLY396 4.8 26.3 1.0 C A:CYS394 4.9 26.7 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