Fluorine in PDB 4uxq: FGFR4 in Complex with Ponatinib

All present enzymatic activity of FGFR4 in Complex with Ponatinib:
2.7.10.1;

The structure of FGFR4 in Complex with Ponatinib, PDB code: 4uxq was solved by J.Tucker, T.Klein, J.Breed, A.Breeze, R.Overman, C.Phillips, R.A.Norman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.85
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	41.835, 58.371, 60.570, 90.00, 96.48, 90.00
R / Rfree (%)	20.14 / 26.81

The binding sites of Fluorine atom in the FGFR4 in Complex with Ponatinib (pdb code 4uxq). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the FGFR4 in Complex with Ponatinib, PDB code: 4uxq:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the FGFR4 in Complex with Ponatinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of FGFR4 in Complex with Ponatinib within 5.0Å range: probe atom residue distance (Å) B Occ A:F1752 b:17.5 occ:1.00 F1 A:0LI1752 0.0 17.5 1.0 C19 A:0LI1752 1.4 17.8 1.0 F3 A:0LI1752 2.1 17.9 1.0 F2 A:0LI1752 2.2 14.4 1.0 C17 A:0LI1752 2.4 19.3 1.0 C18 A:0LI1752 2.7 19.9 1.0 O A:ILE628 2.9 13.7 1.0 CA A:ALA629 3.4 11.3 1.0 C A:ILE628 3.4 15.1 1.0 CG2 A:ILE534 3.6 22.3 1.0 N A:ALA629 3.6 12.5 1.0 C16 A:0LI1752 3.7 19.9 1.0 C A:ALA629 3.7 15.2 1.0 O A:ALA629 4.1 14.7 1.0 C13 A:0LI1752 4.1 18.9 1.0 CG2 A:ILE628 4.2 18.5 1.0 N A:ASP630 4.3 11.4 1.0 C20 A:0LI1752 4.3 21.0 1.0 N A:ILE534 4.5 19.5 1.0 CB A:ILE628 4.5 16.6 1.0 O1 A:0LI1752 4.6 23.4 1.0 CA A:ILE628 4.6 13.1 1.0 CD1 A:ILE527 4.7 32.5 1.0 CB A:ILE534 4.7 21.3 1.0 CB A:ALA629 4.8 11.3 1.0 CB A:ILE533 4.8 23.0 1.0 C15 A:0LI1752 4.8 19.7 1.0 N2 A:0LI1752 4.9 19.3 1.0 C14 A:0LI1752 4.9 16.8 1.0

Fluorine binding site 2 out of 3 in the FGFR4 in Complex with Ponatinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of FGFR4 in Complex with Ponatinib within 5.0Å range: probe atom residue distance (Å) B Occ A:F1752 b:14.4 occ:1.00 F2 A:0LI1752 0.0 14.4 1.0 C19 A:0LI1752 1.4 17.8 1.0 F3 A:0LI1752 2.2 17.9 1.0 F1 A:0LI1752 2.2 17.5 1.0 C17 A:0LI1752 2.4 19.3 1.0 C20 A:0LI1752 3.0 21.0 1.0 C16 A:0LI1752 3.1 19.9 1.0 CD1 A:ILE527 3.4 32.5 1.0 C18 A:0LI1752 3.5 19.9 1.0 CD2 A:LEU603 3.8 20.2 1.0 CG2 A:ILE527 4.1 30.0 1.0 CG1 A:ILE527 4.3 30.6 1.0 C15 A:0LI1752 4.4 19.7 1.0 N3 A:0LI1752 4.4 18.1 1.0 CD1 A:LEU603 4.5 16.0 1.0 C13 A:0LI1752 4.7 18.9 1.0 CG A:LEU603 4.8 17.4 1.0 O A:ILE628 4.8 13.7 1.0 SG A:CYS608 4.9 26.8 1.0 CB A:ILE527 4.9 29.6 1.0

Fluorine binding site 3 out of 3 in the FGFR4 in Complex with Ponatinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of FGFR4 in Complex with Ponatinib within 5.0Å range: probe atom residue distance (Å) B Occ A:F1752 b:17.9 occ:1.00 F3 A:0LI1752 0.0 17.9 1.0 C19 A:0LI1752 1.4 17.8 1.0 F1 A:0LI1752 2.1 17.5 1.0 F2 A:0LI1752 2.2 14.4 1.0 C17 A:0LI1752 2.4 19.3 1.0 C16 A:0LI1752 3.1 19.9 1.0 C20 A:0LI1752 3.1 21.0 1.0 C18 A:0LI1752 3.4 19.9 1.0 CD2 A:HIS610 3.5 16.0 1.0 NE2 A:HIS610 3.5 15.8 1.0 O A:ALA629 3.6 14.7 1.0 C A:ALA629 3.8 15.2 1.0 CG2 A:ILE628 3.8 18.5 1.0 CB A:ASP630 4.0 12.2 1.0 C21 A:0LI1752 4.2 16.7 1.0 N3 A:0LI1752 4.2 18.1 1.0 CA A:ALA629 4.3 11.3 1.0 N A:ASP630 4.3 11.4 1.0 C15 A:0LI1752 4.3 19.7 1.0 CD1 A:LEU603 4.4 16.0 1.0 N A:ALA629 4.4 12.5 1.0 O A:ILE628 4.5 13.7 1.0 C A:ILE628 4.5 15.1 1.0 CE1 A:HIS610 4.5 15.6 1.0 CG A:HIS610 4.6 14.7 1.0 C13 A:0LI1752 4.6 18.9 1.0 CA A:ASP630 4.7 11.4 1.0 CB A:ILE628 4.8 16.6 1.0 CD2 A:LEU603 4.9 20.2 1.0 C14 A:0LI1752 5.0 16.8 1.0

J.Tucker, T.Klein, J.Breed, A.Breeze, R.Overman, C.Phillips, R.A.Norman. Structural Insights Into Fgfr Kinase Isoform Selectivity: Diverse Binding Modes of AZD4547 and Ponatinib with FGFR1 and FGFR4 To Be Published.