Fluorine in PDB 5tl8: Naegleria Fowleri CYP51-Posaconazole Complex

The structure of Naegleria Fowleri CYP51-Posaconazole Complex, PDB code: 5tl8 was solved by L.M.Podust, G.Jennings, C.Calvet-Alvarez, A.Debnath, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	7.63 / 1.71
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	120.030, 55.040, 71.620, 90.00, 100.07, 90.00
R / Rfree (%)	19.5 / 24.9

The structure of Naegleria Fowleri CYP51-Posaconazole Complex also contains other interesting chemical elements:

Iron	(Fe)	1 atom
Calcium	(Ca)	2 atoms

The binding sites of Fluorine atom in the Naegleria Fowleri CYP51-Posaconazole Complex (pdb code 5tl8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Naegleria Fowleri CYP51-Posaconazole Complex, PDB code: 5tl8:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Naegleria Fowleri CYP51-Posaconazole Complex


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-Posaconazole Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:32.2 occ:1.00 FAE A:X2N502 0.0 32.2 1.0 CBI A:X2N502 1.3 30.3 1.0 CAG A:X2N502 2.3 30.0 1.0 CAR A:X2N502 2.4 28.9 1.0 C2 A:X2N502 2.9 29.5 1.0 CAV A:X2N502 3.0 31.6 1.0 CBC A:X2N502 3.0 28.6 1.0 CD1 A:PHE292 3.0 27.2 1.0 CZ A:PHE114 3.2 30.2 1.0 CE1 A:PHE292 3.5 32.6 1.0 CAP A:X2N502 3.6 27.1 1.0 NBV A:X2N502 3.7 28.1 1.0 CBJ A:X2N502 3.7 25.9 1.0 CE1 A:PHE114 3.9 30.3 1.0 NBE A:X2N502 4.0 28.6 1.0 CG A:PHE292 4.0 28.2 1.0 CBO A:X2N502 4.1 26.8 1.0 CE2 A:PHE114 4.1 35.3 1.0 N A:ALA293 4.2 28.9 1.0 OBH A:X2N502 4.3 27.6 1.0 CA A:ALA293 4.4 29.1 1.0 CE A:MET110 4.4 50.3 1.0 CB A:PHE292 4.4 26.0 1.0 O A:ALA289 4.4 23.4 1.0 C7 A:X2N502 4.4 32.9 1.0 CB A:ALA293 4.5 29.3 1.0 FAF A:X2N502 4.6 28.7 1.0 CAS A:X2N502 4.7 27.6 1.0 C A:PHE292 4.7 31.4 1.0 CZ A:PHE292 4.7 31.1 1.0 CBB A:X2N502 4.9 38.4 1.0

Fluorine binding site 2 out of 2 in the Naegleria Fowleri CYP51-Posaconazole Complex


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-Posaconazole Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:28.7 occ:1.00 FAF A:X2N502 0.0 28.7 1.0 CAP A:X2N502 1.3 27.1 1.0 CAG A:X2N502 2.3 30.0 1.0 CBO A:X2N502 2.3 26.8 1.0 CBI A:X2N502 3.5 30.3 1.0 CBJ A:X2N502 3.6 25.9 1.0 CB A:ALA289 3.6 26.7 1.0 O A:ALA289 3.7 23.4 1.0 CMD A:HEM501 3.9 25.8 1.0 C A:ALA289 3.9 24.5 1.0 CAR A:X2N502 4.1 28.9 1.0 CG1 A:VAL119 4.1 33.3 1.0 CG2 A:VAL119 4.1 32.3 1.0 CA A:ALA289 4.3 20.6 1.0 N A:GLY290 4.5 24.9 1.0 CB A:ALA293 4.5 29.3 1.0 C2D A:HEM501 4.5 22.4 1.0 FAE A:X2N502 4.6 32.2 1.0 CB A:VAL119 4.7 30.3 1.0 CE2 A:PHE114 4.8 35.3 1.0 CZ A:PHE114 4.9 30.2 1.0

L.M.Podust, G.Jennings, C.Calvet-Alvarez, A.Debnath. Structure of the Naegleria Fowleri CYP51 at 1.7 Angstroms Resolution To Be Published.