Iron in PDB 4ze2: Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) Y140H Mutant Complexed with Itraconazole

The structure of Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) Y140H Mutant Complexed with Itraconazole, PDB code: 4ze2 was solved by A.Sagatova, M.V.Keniya, R.Wilson, B.C.Monk, J.D.A.Tyndall, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	80.04 / 2.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	77.830, 66.670, 81.010, 90.00, 98.88, 90.00
R / Rfree (%)	18.8 / 23.3

The structure of Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) Y140H Mutant Complexed with Itraconazole also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Iron atom in the Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) Y140H Mutant Complexed with Itraconazole (pdb code 4ze2). 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) Y140H Mutant Complexed with Itraconazole, PDB code: 4ze2:

Iron binding site 1 out of 1 in the Saccharomyces Cerevisiae CYP51 (Lanosterol 14-Alpha Demethylase) Y140H Mutant Complexed with Itraconazole


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) Y140H Mutant Complexed with Itraconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:32.0 occ:1.00 FE A:HEM601 0.0 32.0 1.0 NA A:HEM601 2.0 33.1 1.0 NB A:HEM601 2.0 30.7 1.0 NC A:HEM601 2.0 34.9 1.0 N39 A:1YN602 2.1 32.9 1.0 ND A:HEM601 2.1 31.5 1.0 SG A:CYS470 2.3 30.7 1.0 C4A A:HEM601 3.0 30.6 1.0 C1B A:HEM601 3.0 28.8 1.0 C4B A:HEM601 3.0 31.7 1.0 C1A A:HEM601 3.0 33.6 1.0 C4C A:HEM601 3.0 33.0 1.0 C1C A:HEM601 3.1 35.3 1.0 C40 A:1YN602 3.1 33.3 1.0 C1D A:HEM601 3.1 29.0 1.0 C4D A:HEM601 3.1 31.4 1.0 C38 A:1YN602 3.1 35.3 1.0 CB A:CYS470 3.3 28.0 1.0 CHB A:HEM601 3.4 28.7 1.0 CHC A:HEM601 3.4 33.8 1.0 CHD A:HEM601 3.4 28.5 1.0 CHA A:HEM601 3.5 28.1 1.0 CA A:CYS470 4.1 31.4 1.0 C3A A:HEM601 4.2 34.0 1.0 C2A A:HEM601 4.2 32.6 1.0 N37 A:1YN602 4.2 36.6 1.0 C3B A:HEM601 4.3 29.4 1.0 C2B A:HEM601 4.3 32.2 1.0 N41 A:1YN602 4.3 35.5 1.0 C3C A:HEM601 4.3 30.8 1.0 C2C A:HEM601 4.3 31.2 1.0 C2D A:HEM601 4.3 33.1 1.0 C3D A:HEM601 4.4 31.9 1.0 N A:ILE471 5.0 30.2 1.0

A.A.Sagatova, M.V.Keniya, R.K.Wilson, M.Sabherwal, J.D.Tyndall, B.C.Monk. Triazole Resistance Mediated By Mutations of A Conserved Active Site Tyrosine in Fungal Lanosterol 14 Alpha-Demethylase. Sci Rep V. 6 26213 2016.
ISSN: ESSN 2045-2322
PubMed: 27188873
DOI: 10.1038/SREP26213