Atomistry » Fluorine » PDB 4uwg-4whq » 4v01
Atomistry »
  Fluorine »
    PDB 4uwg-4whq »
      4v01 »

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

Protein crystallography data

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

Fluorine Binding Sites:

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 4v01

Go back to Fluorine Binding Sites List in 4v01
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 4v01

Go back to Fluorine Binding Sites List in 4v01
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 4v01

Go back to Fluorine Binding Sites List in 4v01
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 4v01

Go back to Fluorine Binding Sites List in 4v01
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 4v01

Go back to Fluorine Binding Sites List in 4v01
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 4v01

Go back to Fluorine Binding Sites List in 4v01
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

Reference:

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
Page generated: Tue Jul 15 01:09:00 2025

Last articles

Mg in 1WBD
Mg in 1WBB
Mg in 1WB9
Mg in 1WAX
Mg in 1WA5
Mg in 1W9L
Mg in 1W8Y
Mg in 1W9K
Mg in 1W9J
Mg in 1W85
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy