Iron in PDB 5tl8: Naegleria Fowleri CYP51-Posaconazole Complex

The structure of Naegleria Fowleri CYP51-Posaconazole Complex, PDB code: 5tl8 was solved by L.M.Podust, G.Jennings, C.Calvet-Alvarez, A.Debnath, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	7.63 / 1.71
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	120.030, 55.040, 71.620, 90.00, 100.07, 90.00
R / Rfree (%)	19.5 / 24.9

The structure of Naegleria Fowleri CYP51-Posaconazole Complex also contains other interesting chemical elements:

Fluorine	(F)	2 atoms
Calcium	(Ca)	2 atoms

The binding sites of Iron atom in the Naegleria Fowleri CYP51-Posaconazole Complex (pdb code 5tl8). 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 Naegleria Fowleri CYP51-Posaconazole Complex, PDB code: 5tl8:

Iron binding site 1 out of 1 in the Naegleria Fowleri CYP51-Posaconazole Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Naegleria Fowleri CYP51-Posaconazole Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:23.4 occ:1.00 FE A:HEM501 0.0 23.4 1.0 NA A:HEM501 1.9 17.5 1.0 ND A:HEM501 1.9 27.9 1.0 NC A:HEM501 1.9 16.9 1.0 NB A:HEM501 2.1 26.3 1.0 NBD A:X2N502 2.1 24.5 1.0 SG A:CYS430 2.3 24.8 1.0 C1D A:HEM501 2.9 21.6 1.0 C1A A:HEM501 2.9 25.3 1.0 C4A A:HEM501 2.9 28.2 1.0 C4D A:HEM501 3.0 21.2 1.0 C1C A:HEM501 3.0 25.0 1.0 CAS A:X2N502 3.0 27.6 1.0 C4B A:HEM501 3.0 22.7 1.0 C1B A:HEM501 3.0 22.6 1.0 C4C A:HEM501 3.1 24.2 1.0 CAQ A:X2N502 3.1 30.9 1.0 CB A:CYS430 3.3 21.4 1.0 CHB A:HEM501 3.4 23.3 1.0 CHC A:HEM501 3.4 23.0 1.0 CHD A:HEM501 3.5 20.0 1.0 CHA A:HEM501 3.5 24.1 1.0 C3A A:HEM501 4.0 23.6 1.0 C2A A:HEM501 4.0 24.9 1.0 C3C A:HEM501 4.1 22.2 1.0 C2C A:HEM501 4.1 23.6 1.0 CA A:CYS430 4.1 25.1 1.0 C2D A:HEM501 4.2 22.4 1.0 C3D A:HEM501 4.2 28.6 1.0 NBV A:X2N502 4.2 28.1 1.0 NBE A:X2N502 4.2 28.6 1.0 C3B A:HEM501 4.3 24.8 1.0 C2B A:HEM501 4.3 23.8 1.0 N A:GLY432 4.8 28.2 1.0 C A:CYS430 4.9 30.9 1.0 N A:ILE431 4.9 28.3 1.0

L.M.Podust, G.Jennings, C.Calvet-Alvarez, A.Debnath. Structure of the Naegleria Fowleri CYP51 at 1.7 Angstroms Resolution To Be Published.