Iron in PDB 7rkr: Naegleria Fowleri CYP51 (NFCYP51) Complex with (S)-1-(4-Fluorophenyl)- 2-(1H-Imidazol-1-Yl)Ethyl 3-(Trifluoromethyl)Benzoate

The structure of Naegleria Fowleri CYP51 (NFCYP51) Complex with (S)-1-(4-Fluorophenyl)- 2-(1H-Imidazol-1-Yl)Ethyl 3-(Trifluoromethyl)Benzoate, PDB code: 7rkr was solved by V.Sharma, L.M.Podust, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	70.38 / 1.76
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	120.86, 55.35, 71.49, 90, 100.12, 90
R / Rfree (%)	18.8 / 23.9

The structure of Naegleria Fowleri CYP51 (NFCYP51) Complex with (S)-1-(4-Fluorophenyl)- 2-(1H-Imidazol-1-Yl)Ethyl 3-(Trifluoromethyl)Benzoate also contains other interesting chemical elements:

Fluorine	(F)	4 atoms
Calcium	(Ca)	2 atoms

The binding sites of Iron atom in the Naegleria Fowleri CYP51 (NFCYP51) Complex with (S)-1-(4-Fluorophenyl)- 2-(1H-Imidazol-1-Yl)Ethyl 3-(Trifluoromethyl)Benzoate (pdb code 7rkr). 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 (NFCYP51) Complex with (S)-1-(4-Fluorophenyl)- 2-(1H-Imidazol-1-Yl)Ethyl 3-(Trifluoromethyl)Benzoate, PDB code: 7rkr:

Iron binding site 1 out of 1 in the Naegleria Fowleri CYP51 (NFCYP51) Complex with (S)-1-(4-Fluorophenyl)- 2-(1H-Imidazol-1-Yl)Ethyl 3-(Trifluoromethyl)Benzoate


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 (NFCYP51) Complex with (S)-1-(4-Fluorophenyl)- 2-(1H-Imidazol-1-Yl)Ethyl 3-(Trifluoromethyl)Benzoate within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:30.3 occ:1.00 FE A:HEM501 0.0 30.3 1.0 ND A:HEM501 1.9 34.5 1.0 N1 A:L49502 2.0 30.1 1.0 NA A:HEM501 2.0 27.3 1.0 NC A:HEM501 2.0 24.8 1.0 NB A:HEM501 2.1 33.1 1.0 SG A:CYS430 2.3 31.1 1.0 C1D A:HEM501 2.9 31.4 1.0 C4D A:HEM501 2.9 28.9 1.0 C11 A:L49502 3.0 32.3 1.0 C4C A:HEM501 3.0 30.4 1.0 C1A A:HEM501 3.0 32.3 1.0 C4A A:HEM501 3.0 33.5 1.0 C12 A:L49502 3.0 29.3 1.0 C1C A:HEM501 3.0 30.5 1.0 C4B A:HEM501 3.1 27.6 1.0 C1B A:HEM501 3.1 29.4 1.0 CB A:CYS430 3.4 32.7 1.0 CHD A:HEM501 3.4 33.0 1.0 CHA A:HEM501 3.4 32.4 1.0 CHB A:HEM501 3.4 31.9 1.0 CHC A:HEM501 3.4 30.6 1.0 CA A:CYS430 4.1 30.4 1.0 N A:L49502 4.1 32.2 1.0 C2D A:HEM501 4.1 33.7 1.0 C10 A:L49502 4.2 32.1 1.0 C3D A:HEM501 4.2 37.5 1.0 C3A A:HEM501 4.2 33.0 1.0 C2A A:HEM501 4.2 32.9 1.0 C2C A:HEM501 4.2 30.1 1.0 C3C A:HEM501 4.2 28.5 1.0 C2B A:HEM501 4.3 33.2 1.0 C3B A:HEM501 4.4 33.4 1.0 N A:GLY432 4.8 34.0 1.0 C A:CYS430 4.9 36.5 1.0 N A:ILE431 5.0 34.7 1.0

V.Sharma, L.M.Podust. Structure Aided Approaches to Develop Naegleria Fowleri Specific Brain Permeable CYP51 Inhibitors. To Be Published.