Chlorine 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
Fluorine	(F)	3 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine 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 Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 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 Chlorine with other atoms in the Cl 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:Cl502 b:93.1 occ:1.00 CL1 A:5UR502 0.0 93.1 1.0 CG A:5UR502 1.7 86.2 1.0 CD2 A:5UR502 2.7 73.7 1.0 CD1 A:5UR502 2.7 78.4 1.0 CZ A:PHE84 3.2 63.8 1.0 CG A:MET85 3.3 67.1 1.0 CD1 A:TYR82 3.3 81.9 1.0 SD A:MET85 3.5 70.6 1.0 CE1 A:PHE84 3.5 57.8 1.0 CE2 A:5UR502 3.9 83.6 1.0 CE1 A:TYR82 4.0 85.3 1.0 CE1 A:5UR502 4.0 77.5 1.0 CG A:TYR82 4.0 65.4 1.0 CE2 A:PHE84 4.0 61.5 1.0 O3 A:GOL503 4.1 97.3 1.0 CB A:TYR82 4.1 63.1 1.0 CA A:TYR82 4.4 58.4 1.0 C4 A:5UR502 4.5 63.6 1.0 CD1 A:PHE84 4.6 54.8 1.0 C3 A:GOL503 4.6 96.0 1.0 O A:TYR82 4.7 60.9 1.0 C2 A:GOL503 4.7 94.8 1.0 CB A:MET85 4.8 67.3 1.0 CE A:MET85 4.8 78.3 1.0 C1 A:GOL503 4.9 95.8 1.0 CD2 A:PHE84 4.9 53.9 1.0 CD2 A:LEU442 5.0 89.0 1.0

Chlorine binding site 2 out of 2 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 Chlorine with other atoms in the Cl 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:Cl502 b:102.5 occ:1.00 CL2 A:5UR502 0.0 102.5 1.0 CE2 A:5UR502 1.7 83.6 1.0 CD2 A:5UR502 2.7 73.7 1.0 C4 A:5UR502 2.7 63.6 1.0 C A:5UR502 3.0 57.2 1.0 CE1 A:PHE267 3.4 77.8 1.0 CA A:5UR502 3.4 52.5 1.0 CG A:5UR502 3.9 86.2 1.0 CE1 A:5UR502 4.0 77.5 1.0 CG2 A:VAL443 4.1 85.8 1.0 O A:5UR502 4.2 61.2 1.0 CZ A:PHE267 4.2 75.0 1.0 CD1 A:PHE267 4.2 76.9 1.0 C3 A:GOL503 4.3 96.0 1.0 N A:5UR502 4.4 52.4 1.0 CD1 A:5UR502 4.5 78.4 1.0 CD2 A:LEU333 4.5 65.8 1.0 C17 A:5UR502 4.6 55.6 1.0 OH A:5UR502 4.7 61.1 1.0 CD2 A:LEU442 4.7 89.0 1.0 NE2 A:HIS271 4.8 106.9 0.5 CG A:LEU442 4.8 89.8 1.0 C1 A:GOL503 4.8 95.8 1.0 C8 A:5UR502 4.9 60.5 1.0 O3 A:GOL503 4.9 97.3 1.0

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