Fluorine in PDB 4v04: FGFR1 in Complex with Ponatinib.

The structure of FGFR1 in Complex with Ponatinib., PDB code: 4v04 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)	21.37 / 2.12
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	207.255, 58.090, 65.231, 90.00, 107.38, 90.00
R / Rfree (%)	18.6 / 22.8

The binding sites of Fluorine atom in the FGFR1 in Complex with Ponatinib. (pdb code 4v04). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the FGFR1 in Complex with Ponatinib., PDB code: 4v04:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the FGFR1 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 FGFR1 in Complex with Ponatinib. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1772 b:43.6 occ:0.57 F1 A:0LI1772 0.0 43.6 0.6 CB A:PHE642 0.8 33.0 0.4 C19 A:0LI1772 1.4 43.0 0.6 CG A:PHE642 1.7 33.7 0.4 CA A:PHE642 1.9 32.4 0.4 F3 A:0LI1772 2.1 41.2 0.6 F2 A:0LI1772 2.2 42.6 0.6 CD2 A:PHE642 2.3 34.2 0.4 C17 A:0LI1772 2.4 42.0 0.6 N A:PHE642 2.4 33.3 0.4 C16 A:0LI1772 3.0 40.9 0.6 CD1 A:PHE642 3.0 35.3 0.4 C20 A:0LI1772 3.0 40.9 0.6 C A:PHE642 3.1 38.8 0.4 C18 A:0LI1772 3.4 37.9 0.6 CD2 A:HIS621 3.5 34.7 1.0 C A:ASP641 3.6 38.2 0.4 CD1 A:LEU614 3.6 35.5 1.0 CG2 A:ILE639 3.6 33.8 0.4 CE2 A:PHE642 3.6 36.6 0.4 CG2 A:ILE639 3.7 34.8 0.6 O A:PHE642 3.7 39.1 0.4 NE2 A:HIS621 3.8 35.0 1.0 O A:ALA640 3.9 39.5 1.0 N A:GLY643 3.9 36.2 0.4 C A:ALA640 4.1 39.3 1.0 CE1 A:PHE642 4.1 35.8 0.4 N3 A:0LI1772 4.1 40.9 0.6 C21 A:0LI1772 4.2 40.0 0.6 O A:ASP641 4.2 38.2 0.4 C15 A:0LI1772 4.3 40.1 0.6 N A:ASP641 4.3 35.7 0.4 CB A:ASP641 4.3 44.6 0.6 CZ A:PHE642 4.4 34.6 0.4 O A:ILE639 4.5 32.1 0.4 CG A:HIS621 4.5 34.0 1.0 CD2 A:LEU614 4.5 34.4 1.0 CA A:ASP641 4.5 36.1 0.4 O A:ILE639 4.6 31.3 0.6 C A:ILE639 4.6 33.7 0.4 C13 A:0LI1772 4.6 33.4 0.6 C A:ILE639 4.6 33.8 0.6 CB A:ILE639 4.6 33.1 0.4 N A:ALA640 4.6 30.4 1.0 CA A:ALA640 4.6 31.8 1.0 N A:ASP641 4.6 40.6 0.6 CG A:LEU614 4.7 35.9 1.0 CB A:ILE639 4.8 34.4 0.6 CE1 A:HIS621 4.8 34.7 1.0 C14 A:0LI1772 4.9 36.2 0.6 CA A:ASP641 5.0 42.8 0.6

Fluorine binding site 2 out of 6 in the FGFR1 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 FGFR1 in Complex with Ponatinib. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1772 b:42.6 occ:0.57 F2 A:0LI1772 0.0 42.6 0.6 CG A:PHE642 0.8 33.7 0.4 CD1 A:PHE642 1.1 35.3 0.4 C19 A:0LI1772 1.4 43.0 0.6 CD2 A:PHE642 1.8 34.2 0.4 CB A:PHE642 1.9 33.0 0.4 CE1 A:PHE642 2.1 35.8 0.4 F3 A:0LI1772 2.1 41.2 0.6 F1 A:0LI1772 2.2 43.6 0.6 C17 A:0LI1772 2.4 42.0 0.6 CE2 A:PHE642 2.6 36.6 0.4 CZ A:PHE642 2.7 34.6 0.4 C16 A:0LI1772 3.1 40.9 0.6 C20 A:0LI1772 3.2 40.9 0.6 CA A:PHE642 3.2 32.4 0.4 CD2 A:LEU614 3.2 34.4 1.0 C18 A:0LI1772 3.4 37.9 0.6 C A:PHE642 3.5 38.8 0.4 CD1 A:LEU614 3.6 35.5 1.0 N A:PHE642 3.8 33.3 0.4 O A:PHE642 3.9 39.1 0.4 CG A:LEU614 4.0 35.9 1.0 N A:GLY643 4.1 36.2 0.4 CD1 A:ILE538 4.4 50.3 1.0 C15 A:0LI1772 4.4 40.1 0.6 C13 A:0LI1772 4.6 33.4 0.6 N3 A:0LI1772 4.6 40.9 0.6 SG A:CYS619 4.7 39.7 0.7 CB A:ILE544 4.8 31.3 1.0 CD1 A:ILE544 4.9 33.5 1.0 O A:ILE639 4.9 32.1 0.4 CG2 A:ILE544 4.9 33.9 1.0 CG2 A:ILE639 5.0 33.8 0.4 O A:ILE639 5.0 31.3 0.6 CG2 A:ILE538 5.0 39.3 1.0

Fluorine binding site 3 out of 6 in the FGFR1 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 FGFR1 in Complex with Ponatinib. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1772 b:41.2 occ:0.57 F3 A:0LI1772 0.0 41.2 0.6 CD2 A:PHE642 0.5 34.2 0.4 C19 A:0LI1772 1.4 43.0 0.6 CG A:PHE642 1.7 33.7 0.4 CE2 A:PHE642 1.7 36.6 0.4 F1 A:0LI1772 2.1 43.6 0.6 F2 A:0LI1772 2.1 42.6 0.6 C17 A:0LI1772 2.4 42.0 0.6 CB A:PHE642 2.6 33.0 0.4 C18 A:0LI1772 2.7 37.9 0.6 CD1 A:PHE642 2.8 35.3 0.4 CZ A:PHE642 2.8 34.6 0.4 O A:ILE639 2.9 32.1 0.4 O A:ILE639 3.0 31.3 0.6 CE1 A:PHE642 3.3 35.8 0.4 N A:PHE642 3.3 33.3 0.4 C A:ILE639 3.5 33.7 0.4 CA A:PHE642 3.5 32.4 0.4 C A:ILE639 3.6 33.8 0.6 C16 A:0LI1772 3.7 40.9 0.6 CA A:ALA640 3.8 31.8 1.0 N A:ALA640 3.9 30.4 1.0 CG2 A:ILE639 4.0 33.8 0.4 C A:ALA640 4.0 39.3 1.0 CG2 A:ILE639 4.0 34.8 0.6 C13 A:0LI1772 4.1 33.4 0.6 N A:ASP641 4.1 35.7 0.4 O1 A:0LI1772 4.3 28.6 0.6 CB A:ILE639 4.3 33.1 0.4 O A:ALA640 4.3 39.5 1.0 CB A:ILE544 4.3 31.3 1.0 C20 A:0LI1772 4.3 40.9 0.6 CD1 A:LEU614 4.4 35.5 1.0 C A:PHE642 4.4 38.8 0.4 C A:ASP641 4.5 38.2 0.4 CA A:ILE639 4.5 30.7 0.4 N A:ASP641 4.5 40.6 0.6 CB A:ILE639 4.5 34.4 0.6 N A:ILE545 4.5 32.7 1.0 CA A:ILE639 4.6 31.7 0.6 N A:GLY643 4.7 36.2 0.4 O A:ILE545 4.7 35.0 1.0 C15 A:0LI1772 4.8 40.1 0.6 CD2 A:LEU614 4.8 34.4 1.0 CG2 A:ILE544 4.8 33.9 1.0 N2 A:0LI1772 4.9 35.5 0.6 CA A:ASP641 4.9 36.1 0.4 C14 A:0LI1772 4.9 36.2 0.6 CA A:ILE544 4.9 28.1 1.0 C12 A:0LI1772 5.0 33.2 0.6

Fluorine binding site 4 out of 6 in the FGFR1 in Complex with Ponatinib.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of FGFR1 in Complex with Ponatinib. within 5.0Å range: probe atom residue distance (Å) B Occ B:F1771 b:49.1 occ:0.55 F1 B:0LI1771 0.0 49.1 0.6 CG B:PHE642 0.7 30.9 0.5 CD1 B:PHE642 1.1 32.5 0.5 C19 B:0LI1771 1.4 45.1 0.6 CD2 B:PHE642 1.6 31.3 0.5 CB B:PHE642 2.0 29.9 0.5 CE1 B:PHE642 2.0 33.1 0.5 F2 B:0LI1771 2.2 43.1 0.6 F3 B:0LI1771 2.2 44.2 0.6 CE2 B:PHE642 2.3 33.3 0.5 C17 B:0LI1771 2.4 42.9 0.6 CZ B:PHE642 2.5 31.9 0.5 C16 B:0LI1771 3.2 42.9 0.6 CA B:PHE642 3.2 27.6 0.5 CD2 B:LEU614 3.3 42.5 1.0 C18 B:0LI1771 3.3 40.7 0.6 C20 B:0LI1771 3.4 42.1 0.6 C B:PHE642 3.6 34.3 0.5 CD1 B:LEU614 3.7 41.9 1.0 N B:PHE642 3.7 27.2 0.5 N B:GLY643 4.0 31.1 0.5 CG B:LEU614 4.1 42.8 1.0 O B:PHE642 4.2 35.7 0.5 CD1 B:ILE538 4.4 49.7 1.0 C15 B:0LI1771 4.4 41.3 0.6 SG B:CYS619 4.5 47.2 1.0 C13 B:0LI1771 4.5 36.4 0.6 N3 B:0LI1771 4.8 40.6 0.6 CB B:ILE544 4.9 38.2 1.0 CA B:GLY643 4.9 31.6 0.5 O B:ILE639 4.9 35.0 1.0 CG2 B:ILE639 5.0 34.7 1.0 CD1 B:ILE544 5.0 42.5 1.0 C14 B:0LI1771 5.0 38.6 0.6

Fluorine binding site 5 out of 6 in the FGFR1 in Complex with Ponatinib.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of FGFR1 in Complex with Ponatinib. within 5.0Å range: probe atom residue distance (Å) B Occ B:F1771 b:43.1 occ:0.55 F2 B:0LI1771 0.0 43.1 0.6 CD2 B:PHE642 0.7 31.3 0.5 C19 B:0LI1771 1.4 45.1 0.6 CE2 B:PHE642 1.8 33.3 0.5 CG B:PHE642 1.8 30.9 0.5 F3 B:0LI1771 2.1 44.2 0.6 F1 B:0LI1771 2.2 49.1 0.6 C17 B:0LI1771 2.4 42.9 0.6 CB B:PHE642 2.6 29.9 0.5 C18 B:0LI1771 2.7 40.7 0.6 CZ B:PHE642 3.0 31.9 0.5 CD1 B:PHE642 3.0 32.5 0.5 O B:ILE639 3.0 35.0 1.0 N B:PHE642 3.2 27.2 0.5 CE1 B:PHE642 3.4 33.1 0.5 C B:ILE639 3.5 37.1 1.0 CA B:PHE642 3.5 27.6 0.5 CA B:ALA640 3.6 33.3 1.0 C16 B:0LI1771 3.7 42.9 0.6 C B:ALA640 3.7 37.0 1.0 N B:ALA640 3.7 33.8 1.0 CG2 B:ILE639 3.8 34.7 1.0 N B:ASP641 3.9 30.4 0.5 C13 B:0LI1771 4.0 36.4 0.6 O B:ALA640 4.0 35.3 1.0 C B:ASP641 4.3 29.5 0.5 O1 B:0LI1771 4.3 30.7 0.6 C20 B:0LI1771 4.4 42.1 0.6 CB B:ILE639 4.4 36.6 1.0 N B:ASP641 4.4 36.5 0.5 CD1 B:LEU614 4.4 41.9 1.0 C B:PHE642 4.4 34.3 0.5 CA B:ILE639 4.5 33.4 1.0 CB B:ILE544 4.6 38.2 1.0 N B:GLY643 4.6 31.1 0.5 CA B:ASP641 4.7 29.2 0.5 N B:ILE545 4.7 34.1 1.0 C15 B:0LI1771 4.8 41.3 0.6 N2 B:0LI1771 4.8 37.6 0.6 C14 B:0LI1771 4.9 38.6 0.6 CD2 B:LEU614 4.9 42.5 1.0 C12 B:0LI1771 5.0 35.6 0.6 O B:ILE545 5.0 35.5 1.0 CD2 B:HIS621 5.0 35.8 1.0

Fluorine binding site 6 out of 6 in the FGFR1 in Complex with Ponatinib.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of FGFR1 in Complex with Ponatinib. within 5.0Å range: probe atom residue distance (Å) B Occ B:F1771 b:44.2 occ:0.55 F3 B:0LI1771 0.0 44.2 0.6 CB B:PHE642 0.8 29.9 0.5 C19 B:0LI1771 1.4 45.1 0.6 CG B:PHE642 1.7 30.9 0.5 CA B:PHE642 1.9 27.6 0.5 F2 B:0LI1771 2.1 43.1 0.6 F1 B:0LI1771 2.2 49.1 0.6 CD2 B:PHE642 2.2 31.3 0.5 N B:PHE642 2.4 27.2 0.5 C17 B:0LI1771 2.4 42.9 0.6 CD1 B:PHE642 2.9 32.5 0.5 C20 B:0LI1771 3.0 42.1 0.6 C16 B:0LI1771 3.0 42.9 0.6 C B:PHE642 3.2 34.3 0.5 CD2 B:HIS621 3.4 35.8 1.0 C18 B:0LI1771 3.5 40.7 0.6 CD1 B:LEU614 3.6 41.9 1.0 CE2 B:PHE642 3.6 33.3 0.5 CG2 B:ILE639 3.6 34.7 1.0 C B:ASP641 3.6 29.5 0.5 NE2 B:HIS621 3.8 34.9 1.0 O B:PHE642 3.8 35.7 0.5 N B:GLY643 3.9 31.1 0.5 O B:ALA640 4.0 35.3 1.0 CE1 B:PHE642 4.1 33.1 0.5 N3 B:0LI1771 4.2 40.6 0.6 C B:ALA640 4.2 37.0 1.0 CZ B:PHE642 4.3 31.9 0.5 C21 B:0LI1771 4.3 38.5 0.6 O B:ASP641 4.3 27.4 0.5 N B:ASP641 4.3 30.4 0.5 CG B:HIS621 4.3 35.5 1.0 C15 B:0LI1771 4.3 41.3 0.6 CD2 B:LEU614 4.5 42.5 1.0 CB B:ASP641 4.5 38.3 0.5 CA B:ASP641 4.6 29.2 0.5 CG B:LEU614 4.7 42.8 1.0 C13 B:0LI1771 4.7 36.4 0.6 SG B:CYS619 4.7 47.2 1.0 O B:ILE639 4.7 35.0 1.0 C B:ILE639 4.7 37.1 1.0 N B:ALA640 4.7 33.8 1.0 CB B:ILE639 4.8 36.6 1.0 CA B:ALA640 4.8 33.3 1.0 N B:ASP641 4.8 36.5 0.5 CE1 B:HIS621 4.9 34.5 1.0

J.A.Tucker, T.Klein, J.Breed, A.L.Breeze, R.Overman, C.Phillips, R.A.Norman. Structural Insights Into Fgfr Kinase Isoform Selectivity: Diverse Binding Modes of AZD4547 and Ponatinib in Complex with FGFR1 and FGFR4 Structure V. 22 1764 2014.
ISSN: ISSN 0969-2126
PubMed: 25465127
DOI: 10.1016/J.STR.2014.09.019