Fluorine in PDB 4qrc: Crystal Structure of the Tyrosine Kinase Domain of Fgf Receptor 4 in Complex with Ponatinib

All present enzymatic activity of Crystal Structure of the Tyrosine Kinase Domain of Fgf Receptor 4 in Complex with Ponatinib:
2.7.10.1;

The structure of Crystal Structure of the Tyrosine Kinase Domain of Fgf Receptor 4 in Complex with Ponatinib, PDB code: 4qrc was solved by Z.Huang, M.Mohammadi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.02 / 1.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.722, 61.593, 60.311, 90.00, 97.94, 90.00
R / Rfree (%)	17 / 20.7

The binding sites of Fluorine atom in the Crystal Structure of the Tyrosine Kinase Domain of Fgf Receptor 4 in Complex with Ponatinib (pdb code 4qrc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of the Tyrosine Kinase Domain of Fgf Receptor 4 in Complex with Ponatinib, PDB code: 4qrc:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of the Tyrosine Kinase Domain of Fgf Receptor 4 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 Crystal Structure of the Tyrosine Kinase Domain of Fgf Receptor 4 in Complex with Ponatinib within 5.0Å range: probe atom residue distance (Å) B Occ A:F802 b:36.2 occ:1.00 F1 A:0LI802 0.0 36.2 1.0 C19 A:0LI802 1.3 33.5 1.0 F3 A:0LI802 2.1 35.3 1.0 F2 A:0LI802 2.2 30.7 1.0 C17 A:0LI802 2.3 33.8 1.0 C16 A:0LI802 3.0 34.7 1.0 C20 A:0LI802 3.1 35.8 1.0 C18 A:0LI802 3.4 29.2 1.0 CD2 A:LEU603 3.5 25.6 1.0 CD1 A:LEU603 3.9 27.1 1.0 C15 A:0LI802 4.2 31.6 1.0 SG A:CYS608 4.2 34.9 1.0 CG A:LEU603 4.3 22.8 1.0 N3 A:0LI802 4.5 36.9 1.0 C13 A:0LI802 4.5 25.4 1.0 CG1 A:ILE527 4.6 51.6 1.0 OD1 A:ASP630 4.8 35.0 1.0 C14 A:0LI802 4.9 31.1 1.0 CD1 A:ILE527 4.9 54.9 1.0 CG2 A:ILE527 4.9 46.8 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of the Tyrosine Kinase Domain of Fgf Receptor 4 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 Crystal Structure of the Tyrosine Kinase Domain of Fgf Receptor 4 in Complex with Ponatinib within 5.0Å range: probe atom residue distance (Å) B Occ A:F802 b:30.7 occ:1.00 F2 A:0LI802 0.0 30.7 1.0 C19 A:0LI802 1.3 33.5 1.0 F3 A:0LI802 2.2 35.3 1.0 F1 A:0LI802 2.2 36.2 1.0 C17 A:0LI802 2.3 33.8 1.0 C18 A:0LI802 2.7 29.2 1.0 O A:ILE628 3.3 12.2 1.0 C16 A:0LI802 3.6 34.7 1.0 C A:ILE628 3.9 13.0 1.0 OD1 A:ASP630 4.0 35.0 1.0 CA A:ALA629 4.0 15.7 1.0 C13 A:0LI802 4.1 25.4 1.0 C A:ALA629 4.1 16.2 1.0 CG2 A:ILE628 4.2 10.4 1.0 N A:ALA629 4.2 14.6 1.0 C20 A:0LI802 4.3 35.8 1.0 CD1 A:LEU603 4.4 27.1 1.0 N A:ASP630 4.5 23.4 1.0 O A:ALA629 4.5 16.1 1.0 CB A:ILE533 4.6 18.2 1.0 CB A:ILE628 4.6 10.9 1.0 O1 A:0LI802 4.6 28.5 1.0 C15 A:0LI802 4.7 31.6 1.0 CD2 A:LEU603 4.8 25.6 1.0 N A:ILE534 4.9 13.9 1.0 C14 A:0LI802 4.9 31.1 1.0 CA A:ILE628 4.9 14.2 1.0 O A:ILE534 4.9 24.9 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of the Tyrosine Kinase Domain of Fgf Receptor 4 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 Crystal Structure of the Tyrosine Kinase Domain of Fgf Receptor 4 in Complex with Ponatinib within 5.0Å range: probe atom residue distance (Å) B Occ A:F802 b:35.3 occ:1.00 F3 A:0LI802 0.0 35.3 1.0 C19 A:0LI802 1.3 33.5 1.0 F1 A:0LI802 2.1 36.2 1.0 F2 A:0LI802 2.2 30.7 1.0 C17 A:0LI802 2.3 33.8 1.0 C20 A:0LI802 2.8 35.8 1.0 C16 A:0LI802 2.9 34.7 1.0 OD1 A:ASP630 3.4 35.0 1.0 C18 A:0LI802 3.5 29.2 1.0 CD2 A:HIS610 3.6 17.0 1.0 CD1 A:LEU603 3.6 27.1 1.0 NE2 A:HIS610 4.0 17.6 1.0 CG2 A:ILE628 4.1 10.4 1.0 N3 A:0LI802 4.1 36.9 1.0 C15 A:0LI802 4.1 31.6 1.0 C21 A:0LI802 4.3 44.9 1.0 CG A:ASP630 4.4 35.7 1.0 O A:ALA629 4.4 16.1 1.0 CG A:HIS610 4.5 15.8 1.0 C A:ALA629 4.5 16.2 1.0 CD2 A:LEU603 4.5 25.6 1.0 C13 A:0LI802 4.6 25.4 1.0 SG A:CYS608 4.6 34.9 1.0 CG A:LEU603 4.7 22.8 1.0 OD2 A:ASP630 4.8 44.7 1.0 N A:ASP630 4.9 23.4 1.0 C14 A:0LI802 4.9 31.1 1.0 O A:ILE628 4.9 12.2 1.0 CA A:ALA629 5.0 15.7 1.0

Z.Huang, L.Tan, H.Wang, Y.Liu, S.Blais, J.Deng, T.A.Neubert, N.S.Gray, X.Li, M.Mohammadi. Dfg-Out Mode of Inhibition By An Irreversible Type-1 Inhibitor Capable of Overcoming Gate-Keeper Mutations in Fgf Receptors. Acs Chem.Biol. 2014.
ISSN: ESSN 1554-8937
PubMed: 25317566
DOI: 10.1021/CB500674S