Calcium 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:

Fluorine	(F)	2 atoms
Iron	(Fe)	1 atom

The binding sites of Calcium atom in the Naegleria Fowleri CYP51-Posaconazole Complex (pdb code 5tl8). 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-Posaconazole Complex, PDB code: 5tl8:
Jump to Calcium binding site number: 1; 2;

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


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-Posaconazole Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca508 b:64.8 occ:1.00 OG A:SER52 2.9 49.5 1.0 N A:SER52 3.4 50.8 1.0 CA A:SER49 3.7 42.6 1.0 CB A:SER52 3.7 45.3 1.0 O A:SER49 3.8 47.7 1.0 C A:SER49 3.9 41.8 1.0 CB A:VAL51 3.9 54.8 1.0 N A:VAL51 4.0 53.7 1.0 CB A:LEU43 4.1 56.2 1.0 CD2 A:LEU43 4.1 56.5 1.0 CA A:SER52 4.2 45.3 1.0 CB A:SER49 4.3 48.3 1.0 CA A:VAL51 4.3 49.7 1.0 O A:GLY48 4.3 51.9 1.0 C A:VAL51 4.3 43.4 1.0 CD1 A:LEU43 4.4 56.3 1.0 CG2 A:VAL51 4.4 56.8 1.0 CG A:LEU43 4.4 55.3 1.0 N A:PHE50 4.6 39.7 1.0 N A:SER49 4.8 49.2 1.0 OG A:SER49 4.9 49.9 1.0 C A:PHE50 5.0 47.3 1.0 C A:GLY48 5.0 55.1 1.0

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


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-Posaconazole Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca509 b:69.3 occ:1.00 O A:LEU84 2.8 43.3 1.0 N A:SER385 3.1 36.4 1.0 O A:SER385 3.5 39.1 1.0 O A:HOH735 3.8 45.1 1.0 CA A:SER385 3.9 36.2 1.0 CA A:ASN85 3.9 48.6 1.0 C A:LEU84 4.0 45.6 1.0 CA A:VAL384 4.0 33.1 1.0 C A:VAL384 4.0 34.0 1.0 C A:SER385 4.0 36.1 1.0 CG1 A:VAL384 4.1 38.7 1.0 CB A:SER385 4.2 36.0 1.0 C A:ASN85 4.3 54.1 1.0 N A:ASN85 4.4 39.2 1.0 CB A:VAL388 4.5 43.8 1.0 CB A:VAL384 4.6 34.7 1.0 N A:ALA389 4.7 39.1 1.0 CG1 A:VAL388 4.7 41.2 1.0 O A:ASN85 4.7 60.8 1.0 N A:HIS86 4.8 52.1 1.0 CB A:ASN85 4.9 50.0 1.0 OD1 A:ASN85 4.9 53.5 1.0 CB A:ALA389 4.9 38.3 1.0 O A:VAL383 5.0 33.3 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.