Iron in PDB 5eah: Saccharomyces Cerevisiae CYP51 Complexed with the Plant Pathogen Inhibitor Difenoconazole

The structure of Saccharomyces Cerevisiae CYP51 Complexed with the Plant Pathogen Inhibitor Difenoconazole, PDB code: 5eah was solved by J.D.A.Tyndall, M.Sabherwal, 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)	79.99 / 2.54
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	78.020, 67.330, 80.900, 90.00, 98.58, 90.00
R / Rfree (%)	19.5 / 25.1

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

Chlorine

(Cl)

8 atoms

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

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


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 Difenoconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:41.9 occ:1.00 FE A:HEM601 0.0 41.9 1.0 N31 A:5LW603 2.0 43.5 0.3 N31 A:5LX604 2.0 43.3 0.0 N31 A:5LY605 2.0 43.6 0.4 NB A:HEM601 2.0 40.5 1.0 NC A:HEM601 2.0 38.6 1.0 NA A:HEM601 2.0 43.2 1.0 ND A:HEM601 2.0 34.8 1.0 N31 A:5LZ602 2.2 43.5 0.3 SG A:CYS470 2.3 41.8 1.0 C30 A:5LX604 2.8 42.4 0.0 C30 A:5LY605 2.8 42.3 0.4 C30 A:5LW603 2.9 42.3 0.3 C4B A:HEM601 3.0 33.0 1.0 C1D A:HEM601 3.0 37.2 1.0 C4C A:HEM601 3.1 44.5 1.0 C1A A:HEM601 3.1 52.1 1.0 C1C A:HEM601 3.1 45.9 1.0 C4D A:HEM601 3.1 40.3 1.0 C4A A:HEM601 3.1 36.5 1.0 C1B A:HEM601 3.1 40.5 1.0 C32 A:5LW603 3.1 42.5 0.3 C30 A:5LZ602 3.1 42.3 0.3 C32 A:5LX604 3.1 42.5 0.0 C32 A:5LZ602 3.2 42.5 0.3 C32 A:5LY605 3.2 42.5 0.4 CB A:CYS470 3.3 32.7 1.0 CHD A:HEM601 3.4 33.6 1.0 CHC A:HEM601 3.4 40.1 1.0 CHA A:HEM601 3.4 46.5 1.0 CHB A:HEM601 3.5 34.9 1.0 N29 A:5LX604 4.1 42.1 0.0 N29 A:5LY605 4.1 42.1 0.4 N29 A:5LW603 4.1 42.1 0.3 N28 A:5LW603 4.1 43.9 0.3 CA A:CYS470 4.1 37.0 1.0 N28 A:5LX604 4.2 43.9 0.0 N28 A:5LY605 4.2 43.9 0.4 C3B A:HEM601 4.2 45.3 1.0 C2D A:HEM601 4.3 44.7 1.0 C2B A:HEM601 4.3 43.4 1.0 N28 A:5LZ602 4.3 43.9 0.3 C3C A:HEM601 4.3 45.2 1.0 C3A A:HEM601 4.3 34.5 1.0 C3D A:HEM601 4.3 46.0 1.0 C2A A:HEM601 4.3 40.0 1.0 N29 A:5LZ602 4.3 42.1 0.3 C2C A:HEM601 4.3 41.9 1.0 N A:GLY472 4.8 33.4 1.0 N A:ILE471 5.0 39.0 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