Chlorine in PDB 7rkw: Naegleria Fowleri CYP51(NFCYP51) Complex with (S)-1-(4-Fluorophenyl)- 2-(1H-Imidazol-1-Yl)Ethyl 3,5-Dichlorobenzoate

The structure of Naegleria Fowleri CYP51(NFCYP51) Complex with (S)-1-(4-Fluorophenyl)- 2-(1H-Imidazol-1-Yl)Ethyl 3,5-Dichlorobenzoate, PDB code: 7rkw 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)	70.94 / 1.81
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	121.29, 55.28, 72.06, 90, 100.14, 90
R / Rfree (%)	18.9 / 24

The structure of Naegleria Fowleri CYP51(NFCYP51) Complex with (S)-1-(4-Fluorophenyl)- 2-(1H-Imidazol-1-Yl)Ethyl 3,5-Dichlorobenzoate also contains other interesting chemical elements:

Iron	(Fe)	1 atom
Fluorine	(F)	1 atom

The binding sites of Chlorine atom in the Naegleria Fowleri CYP51(NFCYP51) Complex with (S)-1-(4-Fluorophenyl)- 2-(1H-Imidazol-1-Yl)Ethyl 3,5-Dichlorobenzoate (pdb code 7rkw). 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-(4-Fluorophenyl)- 2-(1H-Imidazol-1-Yl)Ethyl 3,5-Dichlorobenzoate, PDB code: 7rkw:
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-(4-Fluorophenyl)- 2-(1H-Imidazol-1-Yl)Ethyl 3,5-Dichlorobenzoate


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-(4-Fluorophenyl)- 2-(1H-Imidazol-1-Yl)Ethyl 3,5-Dichlorobenzoate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:53.3 occ:1.00 CL1 A:5TV502 0.0 53.3 1.0 C11 A:5TV502 1.7 48.4 1.0 C12 A:5TV502 2.7 42.6 1.0 C10 A:5TV502 2.7 48.0 1.0 CG1 A:VAL94 3.5 52.4 1.0 OH A:TYR95 3.5 57.0 1.0 CZ A:TYR95 3.7 51.2 1.0 CAD A:HEM501 3.7 47.1 1.0 CE1 A:TYR95 3.9 55.6 1.0 C13 A:5TV502 3.9 47.0 1.0 C9 A:5TV502 4.0 45.9 1.0 CG2 A:VAL107 4.1 46.1 1.0 O2D A:HEM501 4.1 56.0 1.0 CE2 A:TYR95 4.4 52.5 1.0 C14 A:5TV502 4.4 39.9 1.0 CMD A:HEM501 4.5 41.3 1.0 SD A:MET103 4.5 66.7 1.0 C3D A:HEM501 4.6 45.5 1.0 CGD A:HEM501 4.6 66.0 1.0 CD1 A:TYR95 4.7 50.7 1.0 CBD A:HEM501 4.8 56.4 1.0 C2D A:HEM501 4.8 42.0 1.0 CB A:VAL94 4.9 52.4 1.0 CG A:MET103 4.9 52.0 1.0

Chlorine binding site 2 out of 2 in the Naegleria Fowleri CYP51(NFCYP51) Complex with (S)-1-(4-Fluorophenyl)- 2-(1H-Imidazol-1-Yl)Ethyl 3,5-Dichlorobenzoate


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-(4-Fluorophenyl)- 2-(1H-Imidazol-1-Yl)Ethyl 3,5-Dichlorobenzoate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:50.2 occ:1.00 CL2 A:5TV502 0.0 50.2 1.0 C13 A:5TV502 1.7 47.0 1.0 C12 A:5TV502 2.6 42.6 1.0 C14 A:5TV502 2.7 39.9 1.0 CB A:ALA264 3.5 41.3 1.0 N A:GLY265 3.5 44.0 1.0 C A:ALA264 3.6 44.7 1.0 CA A:GLY265 3.7 52.9 1.0 O A:ALA264 3.9 43.8 1.0 C11 A:5TV502 3.9 48.4 1.0 C9 A:5TV502 4.0 45.9 1.0 CG2 A:VAL110 4.0 46.9 1.0 CA A:ALA264 4.2 38.6 1.0 CMD A:HEM501 4.3 41.3 1.0 O A:ILE261 4.4 41.6 1.0 C10 A:5TV502 4.5 48.0 1.0 CG2 A:VAL94 4.6 59.1 1.0 CB A:VAL110 4.9 45.2 1.0 CG1 A:VAL110 5.0 49.0 1.0

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