Calcium 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
Iron	(Fe)	1 atom

The binding sites of Calcium 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 Calcium atom.
In total 2 binding sites of Calcium where 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:
Jump to Calcium binding site number: 1; 2;

Calcium 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-(Trifluoromethyl)Benzoate


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca 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:Ca503 b:80.5 occ:1.00 OG A:SER52 2.9 61.5 1.0 N A:SER52 3.3 59.0 1.0 CB A:SER52 3.6 54.6 1.0 O A:SER49 3.7 51.9 1.0 CA A:SER49 3.8 48.3 1.0 C A:SER49 3.9 45.6 1.0 CB A:LEU43 3.9 74.2 1.0 N A:VAL51 3.9 54.6 1.0 CB A:VAL51 4.0 59.0 1.0 CD2 A:LEU43 4.0 73.0 1.0 CA A:SER52 4.1 59.0 1.0 O A:GLY48 4.2 60.6 1.0 CA A:VAL51 4.2 56.7 1.0 C A:VAL51 4.2 56.2 1.0 CG A:LEU43 4.3 75.4 1.0 CD1 A:LEU43 4.4 77.7 1.0 N A:PHE50 4.6 50.9 1.0 CB A:SER49 4.6 47.8 1.0 CG2 A:VAL51 4.8 61.4 1.0 C A:PHE50 4.8 58.0 1.0 N A:SER49 4.9 50.4 1.0 C A:GLY48 4.9 57.6 1.0 CG1 A:VAL51 5.0 60.9 1.0

Calcium 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-(Trifluoromethyl)Benzoate


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 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:Ca504 b:79.7 occ:1.00 O A:LEU84 2.8 46.7 1.0 N A:SER385 3.3 44.2 1.0 CA A:ASN85 3.7 57.2 1.0 O A:SER385 3.7 46.6 1.0 C A:LEU84 3.9 47.1 1.0 C A:ASN85 4.0 63.5 1.0 CA A:SER385 4.1 41.7 1.0 CA A:VAL384 4.2 42.1 1.0 C A:VAL384 4.2 44.0 1.0 O A:ASN85 4.2 67.2 1.0 C A:SER385 4.2 46.9 1.0 N A:ASN85 4.3 46.2 1.0 CG1 A:VAL384 4.3 50.7 1.0 CB A:VAL388 4.4 51.1 1.0 CB A:SER385 4.4 42.1 1.0 N A:HIS86 4.5 57.9 1.0 CG1 A:VAL388 4.6 44.9 1.0 N A:ALA389 4.6 49.6 1.0 CB A:VAL384 4.7 46.6 1.0 OD1 A:ASN85 4.8 56.7 1.0 CD2 A:LEU90 4.8 52.3 1.0 CB A:ASN85 4.8 57.2 1.0 CD1 A:LEU90 4.9 53.1 1.0 CG2 A:VAL384 4.9 47.5 1.0

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