Fluorine in PDB 5usq: Alk-5 Kinase Inhibitor Complex

All present enzymatic activity of Alk-5 Kinase Inhibitor Complex:
2.7.11.30;

The structure of Alk-5 Kinase Inhibitor Complex, PDB code: 5usq was solved by D.R.Dougan, J.D.Lawson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.35 / 2.55
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	41.589, 78.330, 90.712, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 23.1

The structure of Alk-5 Kinase Inhibitor Complex also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Alk-5 Kinase Inhibitor Complex (pdb code 5usq). 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 Alk-5 Kinase Inhibitor Complex, PDB code: 5usq:

Fluorine binding site 1 out of 1 in the Alk-5 Kinase Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Alk-5 Kinase Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F500 b:25.6 occ:1.00 F1 A:8LY500 0.0 25.6 1.0 C2 A:8LY500 1.3 26.1 1.0 C3 A:8LY500 2.3 26.0 1.0 C8 A:8LY500 2.4 27.0 1.0 C10 A:8LY500 2.8 28.8 1.0 C9 A:8LY500 2.9 28.3 1.0 CB A:ALA230 3.3 16.0 1.0 C A:ALA230 3.5 15.8 1.0 N A:VAL231 3.6 16.2 1.0 C4 A:8LY500 3.6 26.0 1.0 C7 A:8LY500 3.7 25.8 1.0 CG1 A:VAL219 3.7 22.3 1.0 C A:VAL231 3.7 17.0 1.0 N A:LYS232 3.7 17.9 1.0 O A:ALA230 3.8 15.2 1.0 CB A:LYS232 4.0 21.1 1.0 CA A:ALA230 4.0 16.1 1.0 CA A:VAL231 4.0 16.4 1.0 OG A:SER280 4.0 17.2 1.0 O A:VAL231 4.0 16.7 1.0 C11 A:8LY500 4.1 28.5 1.0 C5 A:8LY500 4.1 26.2 1.0 N31 A:8LY500 4.2 30.8 1.0 CA A:LYS232 4.3 19.6 1.0 CG2 A:VAL219 4.6 22.6 1.0 CB A:VAL219 4.7 22.4 1.0 N12 A:8LY500 4.7 26.7 1.0 C14 A:8LY500 4.7 23.9 1.0 CG A:LYS232 4.7 22.6 1.0 O A:LEU278 4.8 17.0 1.0 CB A:SER280 4.8 17.6 1.0 CD A:LYS232 4.9 25.3 1.0 C13 A:8LY500 4.9 23.9 1.0

M.Sabat, H.Wang, N.Scorah, J.D.Lawson, J.Atienza, R.Kamran, M.S.Hixon, D.R.Dougan. Design, Synthesis and Optimization of 7-Substituted-Pyrazolo[4,3-B]Pyridine ALK5 (Activin Receptor-Like Kinase 5) Inhibitors. Bioorg. Med. Chem. Lett. V. 27 1955 2017.
ISSN: ESSN 1464-3405
PubMed: 28359790
DOI: 10.1016/J.BMCL.2017.03.026