Fluorine in PDB 4v01: FGFR1 in Complex with Ponatinib (Co-Crystallisation).

The structure of FGFR1 in Complex with Ponatinib (Co-Crystallisation)., PDB code: 4v01 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)	98.89 / 2.33
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 (%)	18.87 / 23.78

The binding sites of Fluorine atom in the FGFR1 in Complex with Ponatinib (Co-Crystallisation). (pdb code 4v01). 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 (Co-Crystallisation)., PDB code: 4v01:
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 (Co-Crystallisation).


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 (Co-Crystallisation). within 5.0Å range: probe atom residue distance (Å) B Occ A:F1776 b:32.3 occ:1.00 F1 A:0LI1776 0.0 32.3 1.0 C19 A:0LI1776 1.4 30.5 1.0 F3 A:0LI1776 2.1 31.0 1.0 F2 A:0LI1776 2.2 30.0 1.0 C17 A:0LI1776 2.3 29.4 1.0 C20 A:0LI1776 2.9 28.7 1.0 C16 A:0LI1776 2.9 29.2 1.0 CD2 A:LEU614 3.4 34.9 1.0 C18 A:0LI1776 3.4 28.3 1.0 CD1 A:ILE538 3.7 31.8 1.0 CD1 A:LEU614 3.8 36.3 1.0 CG A:LEU614 4.2 35.0 1.0 C15 A:0LI1776 4.2 29.7 1.0 N3 A:0LI1776 4.4 28.9 1.0 C13 A:0LI1776 4.6 29.0 1.0 O A:HOH2039 4.7 42.3 1.0 C14 A:0LI1776 4.9 29.8 1.0 CD1 A:ILE544 4.9 46.1 1.0 CB A:ILE544 5.0 31.3 1.0 CG2 A:ILE538 5.0 31.6 1.0

Fluorine binding site 2 out of 6 in the FGFR1 in Complex with Ponatinib (Co-Crystallisation).


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 (Co-Crystallisation). within 5.0Å range: probe atom residue distance (Å) B Occ A:F1776 b:30.0 occ:1.00 F2 A:0LI1776 0.0 30.0 1.0 C19 A:0LI1776 1.3 30.5 1.0 F3 A:0LI1776 2.1 31.0 1.0 F1 A:0LI1776 2.2 32.3 1.0 C17 A:0LI1776 2.4 29.4 1.0 C16 A:0LI1776 3.0 29.2 1.0 C20 A:0LI1776 3.1 28.7 1.0 C18 A:0LI1776 3.4 28.3 1.0 CD2 A:HIS621 3.5 28.9 1.0 NE2 A:HIS621 3.5 28.7 1.0 CG2 A:ILE639 3.6 26.1 1.0 CD1 A:LEU614 3.7 36.3 1.0 O A:ALA640 3.8 33.3 1.0 C A:ALA640 4.0 32.8 1.0 N3 A:0LI1776 4.2 28.9 1.0 C21 A:0LI1776 4.2 29.4 1.0 C15 A:0LI1776 4.3 29.7 1.0 CA A:ALA640 4.3 27.7 1.0 CB A:ASP641 4.4 32.2 1.0 N A:ALA640 4.4 26.2 1.0 C A:ILE639 4.4 27.4 1.0 O A:ILE639 4.5 25.0 1.0 CG A:HIS621 4.5 27.7 1.0 N A:ASP641 4.5 30.1 1.0 CD2 A:LEU614 4.6 34.9 1.0 CE1 A:HIS621 4.6 28.7 1.0 C13 A:0LI1776 4.6 29.0 1.0 CB A:ILE639 4.8 27.5 1.0 CG A:LEU614 4.8 35.0 1.0 C14 A:0LI1776 5.0 29.8 1.0

Fluorine binding site 3 out of 6 in the FGFR1 in Complex with Ponatinib (Co-Crystallisation).


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 (Co-Crystallisation). within 5.0Å range: probe atom residue distance (Å) B Occ A:F1776 b:31.0 occ:1.00 F3 A:0LI1776 0.0 31.0 1.0 C19 A:0LI1776 1.4 30.5 1.0 F2 A:0LI1776 2.1 30.0 1.0 F1 A:0LI1776 2.1 32.3 1.0 C17 A:0LI1776 2.4 29.4 1.0 C18 A:0LI1776 2.7 28.3 1.0 O A:ILE639 3.1 25.0 1.0 C A:ILE639 3.6 27.4 1.0 C16 A:0LI1776 3.7 29.2 1.0 CA A:ALA640 3.7 27.7 1.0 N A:ALA640 3.9 26.2 1.0 C A:ALA640 4.0 32.8 1.0 C13 A:0LI1776 4.1 29.0 1.0 CG2 A:ILE639 4.2 26.1 1.0 C20 A:0LI1776 4.3 28.7 1.0 CG2 A:ILE545 4.3 35.2 1.0 O1 A:0LI1776 4.4 28.7 1.0 O A:ALA640 4.4 33.3 1.0 CB A:ILE544 4.4 31.3 1.0 N A:ILE545 4.5 30.3 1.0 O A:ILE545 4.5 33.2 1.0 N A:ASP641 4.6 30.1 1.0 CD1 A:LEU614 4.6 36.3 1.0 CB A:ILE639 4.7 27.5 1.0 CA A:ILE639 4.7 24.8 1.0 C15 A:0LI1776 4.8 29.7 1.0 O A:HOH2039 4.8 42.3 1.0 CG2 A:ILE544 4.8 30.0 1.0 C14 A:0LI1776 5.0 29.8 1.0

Fluorine binding site 4 out of 6 in the FGFR1 in Complex with Ponatinib (Co-Crystallisation).


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 (Co-Crystallisation). within 5.0Å range: probe atom residue distance (Å) B Occ B:F1770 b:34.4 occ:1.00 F1 B:0LI1770 0.0 34.4 1.0 C19 B:0LI1770 1.4 32.9 1.0 F2 B:0LI1770 2.1 31.3 1.0 F3 B:0LI1770 2.2 31.0 1.0 C17 B:0LI1770 2.4 32.1 1.0 C18 B:0LI1770 2.7 30.3 1.0 O B:ILE639 3.1 31.4 1.0 C B:ILE639 3.6 32.9 1.0 C16 B:0LI1770 3.7 30.9 1.0 CA B:ALA640 3.7 28.3 1.0 N B:ALA640 3.9 29.4 1.0 C13 B:0LI1770 4.1 30.9 1.0 C B:ALA640 4.1 30.7 1.0 CG2 B:ILE639 4.2 32.3 1.0 C20 B:0LI1770 4.3 29.8 1.0 CB B:ILE639 4.4 33.4 1.0 O1 B:0LI1770 4.5 30.9 1.0 CB B:ILE544 4.5 40.1 1.0 O B:ALA640 4.5 27.5 1.0 CG2 B:ILE545 4.6 37.2 1.0 CA B:ILE639 4.7 29.4 1.0 N B:ILE545 4.7 34.6 1.0 N B:ASP641 4.7 28.1 1.0 C15 B:0LI1770 4.8 32.0 1.0 O B:ILE545 4.9 33.7 1.0 CD1 B:LEU614 4.9 41.0 1.0 C14 B:0LI1770 5.0 31.8 1.0 N2 B:0LI1770 5.0 30.0 1.0

Fluorine binding site 5 out of 6 in the FGFR1 in Complex with Ponatinib (Co-Crystallisation).


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 (Co-Crystallisation). within 5.0Å range: probe atom residue distance (Å) B Occ B:F1770 b:31.3 occ:1.00 F2 B:0LI1770 0.0 31.3 1.0 C19 B:0LI1770 1.4 32.9 1.0 F1 B:0LI1770 2.1 34.4 1.0 F3 B:0LI1770 2.2 31.0 1.0 C17 B:0LI1770 2.4 32.1 1.0 C20 B:0LI1770 3.0 29.8 1.0 C16 B:0LI1770 3.0 30.9 1.0 CD2 B:LEU614 3.4 43.2 1.0 C18 B:0LI1770 3.5 30.3 1.0 CD1 B:ILE538 3.9 40.7 1.0 CD1 B:LEU614 4.0 41.0 1.0 CG B:LEU614 4.2 41.6 1.0 C15 B:0LI1770 4.3 32.0 1.0 N3 B:0LI1770 4.4 29.3 1.0 C13 B:0LI1770 4.7 30.9 1.0 SG B:CYS619 4.8 42.9 0.5 CD1 B:ILE544 4.9 52.5 1.0 CG2 B:ILE538 4.9 43.5 1.0

Fluorine binding site 6 out of 6 in the FGFR1 in Complex with Ponatinib (Co-Crystallisation).


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 (Co-Crystallisation). within 5.0Å range: probe atom residue distance (Å) B Occ B:F1770 b:31.0 occ:1.00 F3 B:0LI1770 0.0 31.0 1.0 C19 B:0LI1770 1.4 32.9 1.0 F1 B:0LI1770 2.2 34.4 1.0 F2 B:0LI1770 2.2 31.3 1.0 C17 B:0LI1770 2.3 32.1 1.0 C16 B:0LI1770 3.0 30.9 1.0 C20 B:0LI1770 3.0 29.8 1.0 C18 B:0LI1770 3.4 30.3 1.0 CD2 B:HIS621 3.4 34.7 1.0 CG2 B:ILE639 3.5 32.3 1.0 NE2 B:HIS621 3.6 33.5 1.0 O B:ALA640 3.8 27.5 1.0 CD1 B:LEU614 3.9 41.0 1.0 C B:ALA640 4.0 30.7 1.0 N3 B:0LI1770 4.2 29.3 1.0 C15 B:0LI1770 4.3 32.0 1.0 C21 B:0LI1770 4.3 29.8 1.0 CA B:ALA640 4.3 28.3 1.0 N B:ALA640 4.3 29.4 1.0 C B:ILE639 4.4 32.9 1.0 CB B:ASP641 4.5 31.4 1.0 CB B:ILE639 4.5 33.4 1.0 O B:ILE639 4.5 31.4 1.0 CG B:HIS621 4.5 33.7 1.0 C13 B:0LI1770 4.5 30.9 1.0 N B:ASP641 4.5 28.1 1.0 CD2 B:LEU614 4.6 43.2 1.0 CE1 B:HIS621 4.7 32.9 1.0 CG B:LEU614 4.8 41.6 1.0 C14 B:0LI1770 4.9 31.8 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 2014.
ISSN: ESSN 1878-4186
DOI: 10.1016/J.STR.2014.09.019