Fluorine in PDB 8uw9: Structure of AKT1(E17K) with Compound 4

The structure of Structure of AKT1(E17K) with Compound 4, PDB code: 8uw9 was solved by G.B.Craven, J.Taunton, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.39 / 1.90
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	76.215, 87.209, 198.096, 90, 90, 90
R / Rfree (%)	20.5 / 24.5

The structure of Structure of AKT1(E17K) with Compound 4 also contains other interesting chemical elements:

Zinc	(Zn)	1 atom
Chlorine	(Cl)	1 atom

The binding sites of Fluorine atom in the Structure of AKT1(E17K) with Compound 4 (pdb code 8uw9). 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 AKT1(E17K) with Compound 4, PDB code: 8uw9:

Fluorine binding site 1 out of 1 in the Structure of AKT1(E17K) with Compound 4


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of AKT1(E17K) with Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:38.1 occ:1.00 F1 A:XQ2501 0.0 38.1 1.0 C6 A:XQ2501 1.3 47.9 1.0 C5 A:XQ2501 2.4 50.7 1.0 C7 A:XQ2501 2.4 47.2 1.0 O1 A:XQ2501 2.7 43.0 1.0 C8 A:XQ2501 2.8 45.4 1.0 O A:HOH615 2.8 49.7 1.0 O A:HOH726 3.0 42.4 1.0 C9 A:XQ2501 3.2 49.4 1.0 O2 A:XQ2501 3.6 58.0 1.0 C4 A:XQ2501 3.6 53.5 1.0 CG2 A:THR82 3.6 37.6 1.0 C2 A:XQ2501 3.6 55.1 1.0 N1 A:XQ2501 3.7 41.2 1.0 O A:HOH639 3.9 35.4 1.0 C3 A:XQ2501 4.1 51.1 1.0 N A:CYS296 4.3 37.6 1.0 CB A:CYS296 4.4 48.0 1.0 CA A:CYS296 4.4 44.0 1.0 CG2 A:ILE84 4.4 43.9 1.0 ZN A:ZN509 4.5 47.7 1.0 O A:HOH735 4.5 50.5 1.0 C A:LEU295 4.7 38.7 1.0 C10 A:XQ2501 4.8 34.3 1.0 CB A:THR82 4.8 37.6 1.0 C1 A:XQ2501 4.9 55.4 1.0

G.B.Craven, J.Taunton. Mutant-Selective AKT1 Inhibitors Via Lysine Targeting and Neo-Zinc Chelation To Be Published.