Fluorine in PDB 5tei: Structure of Human ALDH1A1 with Inhibitor CM039

All present enzymatic activity of Structure of Human ALDH1A1 with Inhibitor CM039:
1.2.1.36;

The structure of Structure of Human ALDH1A1 with Inhibitor CM039, PDB code: 5tei was solved by C.A.Morgan, T.D.Hurley, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.10
Space group	P 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	108.818, 108.818, 82.954, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 22.7

The structure of Structure of Human ALDH1A1 with Inhibitor CM039 also contains other interesting chemical elements:

Ytterbium	(Yb)	2 atoms
Chlorine	(Cl)	1 atom

The binding sites of Fluorine atom in the Structure of Human ALDH1A1 with Inhibitor CM039 (pdb code 5tei). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Structure of Human ALDH1A1 with Inhibitor CM039, PDB code: 5tei:

Fluorine binding site 1 out of 1 in the Structure of Human ALDH1A1 with Inhibitor CM039


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Human ALDH1A1 with Inhibitor CM039 within 5.0Å range: probe atom residue distance (Å) B Occ A:F604 b:0.5 occ:1.00 F26 A:M39604 0.0 0.5 1.0 C17 A:M39604 1.5 95.4 1.0 C16 A:M39604 2.5 95.1 1.0 C18 A:M39604 2.5 90.1 1.0 CZ A:PHE466 2.9 47.5 1.0 SG A:CYS303 3.1 50.2 1.0 CE2 A:PHE466 3.2 47.4 1.0 CE1 A:PHE466 3.6 47.8 1.0 C15 A:M39604 3.7 95.4 1.0 C13 A:M39604 3.8 85.3 1.0 CD2 A:PHE466 4.0 43.1 1.0 CG2 A:ILE304 4.1 46.3 1.0 C14 A:M39604 4.2 94.2 1.0 CH2 A:TRP178 4.4 59.7 1.0 CD1 A:PHE466 4.4 47.5 1.0 O A:HOH780 4.5 44.0 1.0 CG A:PHE466 4.6 44.8 1.0 CZ3 A:TRP178 4.7 57.2 1.0 CG2 A:VAL460 4.7 51.3 1.0 CG1 A:ILE304 4.8 47.2 1.0 OE1 A:GLU269 4.8 46.8 1.0 CB A:CYS303 4.9 47.7 1.0

T.D.Hurley, C.A.Morgan, C.D.Buchman. Structure of Human ALDH1A1 with Inhibitor CM039 To Be Published.