Iron in PDB 5esj: Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) G464S Mutant Complexed with Fluconazole

The structure of Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) G464S Mutant Complexed with Fluconazole, PDB code: 5esj was solved by A.Sagatova, M.V.Keniya, R.K.Wilson, M.Sabherwal, J.D.A.Tyndall, B.C.Monk, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.13 / 2.15
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	78.140, 67.100, 80.820, 90.00, 99.24, 90.00
R / Rfree (%)	19.9 / 23

The structure of Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) G464S Mutant Complexed with Fluconazole also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Iron atom in the Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) G464S Mutant Complexed with Fluconazole (pdb code 5esj). 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 Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) G464S Mutant Complexed with Fluconazole, PDB code: 5esj:

Iron binding site 1 out of 1 in the Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) G464S Mutant Complexed with Fluconazole


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) G464S Mutant Complexed with Fluconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:25.4 occ:1.00 FE A:HEM601 0.0 25.4 1.0 NC A:HEM601 2.0 26.0 1.0 NA A:HEM601 2.0 25.1 1.0 NB A:HEM601 2.1 26.3 1.0 ND A:HEM601 2.1 24.7 1.0 N5 A:TPF602 2.1 27.5 1.0 SG A:CYS470 2.3 27.4 1.0 C7 A:TPF602 2.9 25.3 1.0 C1C A:HEM601 3.1 28.3 1.0 C4C A:HEM601 3.1 25.9 1.0 C4B A:HEM601 3.1 24.3 1.0 C1A A:HEM601 3.1 30.9 1.0 C4A A:HEM601 3.1 28.4 1.0 C1D A:HEM601 3.1 23.9 1.0 C1B A:HEM601 3.1 24.6 1.0 C4D A:HEM601 3.1 24.6 1.0 C6 A:TPF602 3.3 27.6 1.0 CB A:CYS470 3.3 23.0 1.0 CHC A:HEM601 3.4 27.8 1.0 CHD A:HEM601 3.4 23.7 1.0 CHA A:HEM601 3.4 24.3 1.0 CHB A:HEM601 3.5 23.4 1.0 CA A:CYS470 4.1 26.3 1.0 N6 A:TPF602 4.2 27.8 1.0 C2C A:HEM601 4.3 25.1 1.0 N4 A:TPF602 4.3 32.0 1.0 C3C A:HEM601 4.3 27.1 1.0 C2A A:HEM601 4.3 27.5 1.0 C3A A:HEM601 4.3 26.5 1.0 C3B A:HEM601 4.3 25.7 1.0 C2B A:HEM601 4.3 27.5 1.0 C2D A:HEM601 4.3 27.8 1.0 C3D A:HEM601 4.3 24.3 1.0 N A:GLY472 4.8 25.7 1.0 N A:ILE471 4.9 25.8 1.0 C A:CYS470 5.0 28.7 1.0

A.Sagatova, M.V.Keniya, R.K.Wilson, M.Sabherwal, J.D.A.Tyndall, B.C.Monk. Structures of Lanosterol 14-Alpha Demethylase Mutants. To Be Published.