Fluorine in PDB 7rkt: Naegleria Fowleri CYP51 (NFCYP51) Complex with (S)-1-(2,4- Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 3-(Trifluoromethyl)Benzoate

The structure of Naegleria Fowleri CYP51 (NFCYP51) Complex with (S)-1-(2,4- Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 3-(Trifluoromethyl)Benzoate, PDB code: 7rkt 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)	71.38 / 2.10
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	121.7, 55.19, 72.53, 90, 100.22, 90
R / Rfree (%)	17.9 / 23.9

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

Iron	(Fe)	1 atom
Chlorine	(Cl)	2 atoms

The binding sites of Fluorine atom in the Naegleria Fowleri CYP51 (NFCYP51) Complex with (S)-1-(2,4- Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 3-(Trifluoromethyl)Benzoate (pdb code 7rkt). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Naegleria Fowleri CYP51 (NFCYP51) Complex with (S)-1-(2,4- Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 3-(Trifluoromethyl)Benzoate, PDB code: 7rkt:
Jump to Fluorine binding site number: 1; 2; 3;

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


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Naegleria Fowleri CYP51 (NFCYP51) Complex with (S)-1-(2,4- Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 3-(Trifluoromethyl)Benzoate within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:70.5 occ:1.00 F1 A:5UR502 0.0 70.5 1.0 C15 A:5UR502 1.4 76.1 1.0 F2 A:5UR502 2.1 75.1 1.0 F3 A:5UR502 2.1 70.5 1.0 C13 A:5UR502 2.5 60.2 1.0 C14 A:5UR502 2.9 59.4 1.0 N A:GLY265 3.1 67.7 1.0 CA A:GLY265 3.1 69.3 1.0 C A:ALA264 3.2 65.4 1.0 O A:ALA264 3.3 67.2 1.0 CB A:ALA264 3.6 56.5 1.0 C12 A:5UR502 3.7 58.3 1.0 CA A:ALA264 4.0 61.0 1.0 O A:ILE261 4.1 60.2 1.0 CG2 A:VAL110 4.1 65.0 1.0 C9 A:5UR502 4.3 62.3 1.0 C A:GLY265 4.3 63.3 1.0 CB A:ALA268 4.5 69.6 1.0 O A:GLY265 4.6 65.4 1.0 CG1 A:VAL110 4.7 69.5 1.0 CMD A:HEM501 4.8 60.4 1.0 CB A:VAL110 4.8 67.0 1.0 C11 A:5UR502 4.9 61.0 1.0

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


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Naegleria Fowleri CYP51 (NFCYP51) Complex with (S)-1-(2,4- Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 3-(Trifluoromethyl)Benzoate within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:75.1 occ:1.00 F2 A:5UR502 0.0 75.1 1.0 C15 A:5UR502 1.4 76.1 1.0 F3 A:5UR502 2.1 70.5 1.0 F1 A:5UR502 2.1 70.5 1.0 C13 A:5UR502 2.4 60.2 1.0 C12 A:5UR502 2.9 58.3 1.0 CMD A:HEM501 3.5 60.4 1.0 C14 A:5UR502 3.6 59.4 1.0 CG2 A:VAL110 3.7 65.0 1.0 CB A:VAL110 4.1 67.0 1.0 C11 A:5UR502 4.3 61.0 1.0 CG2 A:VAL107 4.3 57.0 1.0 CA A:VAL107 4.4 60.4 1.0 CG1 A:VAL110 4.4 69.5 1.0 C9 A:5UR502 4.7 62.3 1.0 C2D A:HEM501 4.8 57.1 1.0 CB A:VAL107 4.8 56.3 1.0 O A:VAL107 4.9 64.9 1.0 CG1 A:VAL107 5.0 67.4 1.0

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


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Naegleria Fowleri CYP51 (NFCYP51) Complex with (S)-1-(2,4- Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 3-(Trifluoromethyl)Benzoate within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:70.5 occ:1.00 F3 A:5UR502 0.0 70.5 1.0 C15 A:5UR502 1.4 76.1 1.0 F2 A:5UR502 2.1 75.1 1.0 F1 A:5UR502 2.1 70.5 1.0 C13 A:5UR502 2.5 60.2 1.0 C12 A:5UR502 3.1 58.3 1.0 CB A:ALA264 3.3 56.5 1.0 C14 A:5UR502 3.5 59.4 1.0 CG2 A:VAL94 3.6 68.2 1.0 O A:ILE261 4.0 60.2 1.0 C A:ALA264 4.3 65.4 1.0 N A:GLY265 4.3 67.7 1.0 CG2 A:VAL110 4.4 65.0 1.0 CA A:ALA264 4.4 61.0 1.0 C11 A:5UR502 4.4 61.0 1.0 CG2 A:ILE261 4.7 72.7 1.0 CA A:ILE261 4.7 62.5 1.0 C9 A:5UR502 4.7 62.3 1.0 O A:ALA264 4.8 67.2 1.0 C A:ILE261 4.8 66.4 1.0 CG1 A:VAL94 4.8 73.8 1.0 CA A:GLY265 4.8 69.3 1.0 CB A:VAL94 4.9 67.9 1.0

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