Iron in PDB 2wx2: X-Ray Structure of CYP51 From the Human Pathogen Trypanosoma Cruzi in Complex with Fluconazole

All present enzymatic activity of X-Ray Structure of CYP51 From the Human Pathogen Trypanosoma Cruzi in Complex with Fluconazole:
1.14.13.70;

The structure of X-Ray Structure of CYP51 From the Human Pathogen Trypanosoma Cruzi in Complex with Fluconazole, PDB code: 2wx2 was solved by C.-K.Chen, S.S.F.Leung, C.Guilbert, M.Jacobson, J.H.Mckerrow, L.M.Podust, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	69.50 / 2.27
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	69.993, 101.472, 74.729, 90.00, 111.63, 90.00
R / Rfree (%)	19.277 / 27.339

The structure of X-Ray Structure of CYP51 From the Human Pathogen Trypanosoma Cruzi in Complex with Fluconazole also contains other interesting chemical elements:

Fluorine

(F)

4 atoms

The binding sites of Iron atom in the X-Ray Structure of CYP51 From the Human Pathogen Trypanosoma Cruzi in Complex with Fluconazole (pdb code 2wx2). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the X-Ray Structure of CYP51 From the Human Pathogen Trypanosoma Cruzi in Complex with Fluconazole, PDB code: 2wx2:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the X-Ray Structure of CYP51 From the Human Pathogen Trypanosoma Cruzi 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 X-Ray Structure of CYP51 From the Human Pathogen Trypanosoma Cruzi in Complex with Fluconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1450 b:15.7 occ:1.00 FE A:HEM1450 0.0 15.7 1.0 NB A:HEM1450 2.0 16.0 1.0 NC A:HEM1450 2.0 16.1 1.0 NA A:HEM1450 2.0 17.4 1.0 N5 A:TPF1460 2.1 28.9 1.0 ND A:HEM1450 2.1 15.9 1.0 SG A:CYS422 2.3 17.0 1.0 C4B A:HEM1450 2.9 15.1 1.0 C4D A:HEM1450 3.0 16.7 1.0 C1C A:HEM1450 3.0 15.7 1.0 C1A A:HEM1450 3.0 15.9 1.0 C7 A:TPF1460 3.0 27.7 1.0 C6 A:TPF1460 3.0 30.6 1.0 C1B A:HEM1450 3.1 16.0 1.0 C4C A:HEM1450 3.1 17.4 1.0 C4A A:HEM1450 3.2 17.1 1.0 C1D A:HEM1450 3.2 16.0 1.0 CB A:CYS422 3.2 16.5 1.0 CHA A:HEM1450 3.3 16.2 1.0 CHC A:HEM1450 3.3 14.4 1.0 CHB A:HEM1450 3.6 15.4 1.0 CHD A:HEM1450 3.6 15.4 1.0 CA A:CYS422 4.1 17.0 1.0 N4 A:TPF1460 4.2 31.0 1.0 N6 A:TPF1460 4.2 29.3 1.0 C3B A:HEM1450 4.2 14.5 1.0 C3D A:HEM1450 4.2 17.5 1.0 C2B A:HEM1450 4.3 14.0 1.0 C2C A:HEM1450 4.3 15.5 1.0 C2A A:HEM1450 4.3 16.3 1.0 C3C A:HEM1450 4.3 17.1 1.0 C3A A:HEM1450 4.3 16.7 1.0 C2D A:HEM1450 4.3 17.5 1.0 N A:ILE423 4.9 16.7 1.0 C A:CYS422 4.9 17.1 1.0

Iron binding site 2 out of 2 in the X-Ray Structure of CYP51 From the Human Pathogen Trypanosoma Cruzi in Complex with Fluconazole


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of X-Ray Structure of CYP51 From the Human Pathogen Trypanosoma Cruzi in Complex with Fluconazole within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe1450 b:12.6 occ:1.00 FE B:HEM1450 0.0 12.6 1.0 NA B:HEM1450 2.0 12.6 1.0 NB B:HEM1450 2.0 12.0 1.0 NC B:HEM1450 2.0 12.6 1.0 ND B:HEM1450 2.1 15.4 1.0 N5 B:TPF1460 2.1 21.2 1.0 SG B:CYS422 2.4 14.4 1.0 C1B B:HEM1450 3.0 12.3 1.0 C4A B:HEM1450 3.0 11.6 1.0 C4C B:HEM1450 3.0 13.8 1.0 C1C B:HEM1450 3.0 12.5 1.0 C4B B:HEM1450 3.0 11.2 1.0 C1A B:HEM1450 3.1 13.3 1.0 C1D B:HEM1450 3.1 15.2 1.0 C6 B:TPF1460 3.1 23.7 1.0 C7 B:TPF1460 3.2 21.9 1.0 C4D B:HEM1450 3.2 14.8 1.0 CHB B:HEM1450 3.4 12.1 1.0 CHC B:HEM1450 3.4 11.8 1.0 CHD B:HEM1450 3.4 12.9 1.0 CHA B:HEM1450 3.5 15.2 1.0 CB B:CYS422 3.5 15.9 1.0 CA B:CYS422 4.2 16.2 1.0 N4 B:TPF1460 4.2 24.7 1.0 C3A B:HEM1450 4.2 10.3 1.0 C2A B:HEM1450 4.3 12.2 1.0 C2B B:HEM1450 4.3 12.1 1.0 C3B B:HEM1450 4.3 11.7 1.0 C3C B:HEM1450 4.3 12.5 1.0 C2C B:HEM1450 4.3 13.2 1.0 N6 B:TPF1460 4.3 22.5 1.0 C2D B:HEM1450 4.3 14.2 1.0 C3D B:HEM1450 4.4 16.0 1.0 N B:GLY424 4.8 17.6 1.0 N B:ILE423 4.8 17.4 1.0 C B:CYS422 4.9 17.2 1.0

C.-K.Chen, S.S.F.Leung, C.Guilbert, M.Jacobson, J.H.Mckerrow, L.M.Podust. Structural Characterization of CYP51 From Trypanosoma Cruzi and Trypanosoma Brucei Bound to the Antifungal Drugs Posaconazole and Fluconazole Plos Negl Trop Dis V. 4 E651 2010.
ISSN: ISSN 1935-2727
PubMed: 20386598
DOI: 10.1371/JOURNAL.PNTD.0000651