Iron in PDB 5eac: Saccharomyces Cerevisiae CYP51 Complexed with the Plant Pathogen Inhibitor R-Tebuconazole

The structure of Saccharomyces Cerevisiae CYP51 Complexed with the Plant Pathogen Inhibitor R-Tebuconazole, PDB code: 5eac was solved by J.D.A.Tyndall, M.Sabherwal, A.A.Sagatova, M.V.Keniya, R.K.Wilson, M.V.Woods, B.C.Monk, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.94 / 2.26
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	77.370, 67.330, 80.790, 90.00, 98.56, 90.00
R / Rfree (%)	20.4 / 24

The structure of Saccharomyces Cerevisiae CYP51 Complexed with the Plant Pathogen Inhibitor R-Tebuconazole also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Iron atom in the Saccharomyces Cerevisiae CYP51 Complexed with the Plant Pathogen Inhibitor R-Tebuconazole (pdb code 5eac). 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 Complexed with the Plant Pathogen Inhibitor R-Tebuconazole, PDB code: 5eac:

Iron binding site 1 out of 1 in the Saccharomyces Cerevisiae CYP51 Complexed with the Plant Pathogen Inhibitor R-Tebuconazole


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 Complexed with the Plant Pathogen Inhibitor R-Tebuconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:33.3 occ:1.00 FE A:HEM601 0.0 33.3 1.0 NC A:HEM601 2.0 33.6 1.0 NA A:HEM601 2.0 33.4 1.0 NB A:HEM601 2.1 33.2 1.0 ND A:HEM601 2.1 29.9 1.0 N24 A:TBQ602 2.1 35.5 1.0 SG A:CYS470 2.3 35.6 1.0 C25 A:TBQ602 3.0 34.5 1.0 C4C A:HEM601 3.0 33.2 1.0 C1C A:HEM601 3.1 34.9 1.0 C4B A:HEM601 3.1 30.1 1.0 C4A A:HEM601 3.1 35.0 1.0 C1A A:HEM601 3.1 36.2 1.0 C1D A:HEM601 3.1 27.8 1.0 C1B A:HEM601 3.1 31.8 1.0 C4D A:HEM601 3.1 31.2 1.0 C23 A:TBQ602 3.3 37.1 1.0 CB A:CYS470 3.3 30.5 1.0 CHD A:HEM601 3.4 29.8 1.0 CHC A:HEM601 3.4 34.0 1.0 CHB A:HEM601 3.5 32.7 1.0 CHA A:HEM601 3.5 30.1 1.0 CA A:CYS470 4.1 36.1 1.0 N26 A:TBQ602 4.2 37.0 1.0 C3C A:HEM601 4.3 34.1 1.0 C2C A:HEM601 4.3 32.0 1.0 C3A A:HEM601 4.3 33.3 1.0 C3B A:HEM601 4.3 34.6 1.0 N22 A:TBQ602 4.3 40.4 1.0 C2A A:HEM601 4.3 32.7 1.0 C2B A:HEM601 4.3 33.0 1.0 C2D A:HEM601 4.3 38.1 1.0 C3D A:HEM601 4.4 34.7 1.0 N A:GLY472 4.9 32.3 1.0 N A:ILE471 4.9 31.5 1.0 C A:CYS470 5.0 37.3 1.0

J.D.Tyndall, M.Sabherwal, A.A.Sagatova, M.V.Keniya, J.Negroni, R.K.Wilson, M.A.Woods, K.Tietjen, B.C.Monk. Structural and Functional Elucidation of Yeast Lanosterol 14 Alpha-Demethylase in Complex with Agrochemical Antifungals. Plos One V. 11 67485 2016.
ISSN: ESSN 1932-6203
PubMed: 27907120
DOI: 10.1371/JOURNAL.PONE.0167485