Fluorine in PDB 5a46: FGFR1 in Complex with Dovitinib

The structure of FGFR1 in Complex with Dovitinib, PDB code: 5a46 was solved by T.Klein, N.Vajpai, J.J.Phillips, G.Davies, G.A.Holdgate, C.Phillips, J.A.Tucker, R.A.Norman, A.S.Scott, D.R.Higazi, D.Lowe, G.S.Thompson, A.L.Breeze, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	62.75 / 2.63
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	209.800, 56.830, 65.740, 90.00, 107.36, 90.00
R / Rfree (%)	17.84 / 24.59

The binding sites of Fluorine atom in the FGFR1 in Complex with Dovitinib (pdb code 5a46). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the FGFR1 in Complex with Dovitinib, PDB code: 5a46:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the FGFR1 in Complex with Dovitinib


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 Dovitinib within 5.0Å range: probe atom residue distance (Å) B Occ A:F1769 b:67.3 occ:1.00 F22 A:38O1769 0.0 67.3 1.0 C21 A:38O1769 1.4 67.0 1.0 H20 A:38O1769 1.8 74.9 0.0 C23 A:38O1769 2.3 65.7 1.0 C20 A:38O1769 2.4 73.2 1.0 H15 A:38O1769 2.6 65.9 0.0 N19 A:38O1769 2.6 74.8 1.0 C18 A:38O1769 2.9 73.9 1.0 CG2 A:VAL492 3.4 81.7 1.0 H21 A:38O1769 3.5 75.6 0.0 C24 A:38O1769 3.6 68.1 1.0 C26 A:38O1769 3.6 73.6 1.0 O A:HOH2025 3.8 66.1 1.0 C25 A:38O1769 4.1 71.3 1.0 CB A:VAL492 4.1 82.9 1.0 O A:HOH2061 4.2 58.4 1.0 CG1 A:VAL492 4.3 81.0 1.0 C17 A:38O1769 4.4 72.6 1.0 H16 A:38O1769 4.5 67.8 0.0 N27 A:38O1769 4.8 73.1 1.0 OD1 A:ASP641 4.8 87.5 1.0 H12 A:38O1769 4.9 83.1 0.0

Fluorine binding site 2 out of 2 in the FGFR1 in Complex with Dovitinib


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 Dovitinib within 5.0Å range: probe atom residue distance (Å) B Occ B:F1767 b:71.8 occ:1.00 F22 B:38O1767 0.0 71.8 1.0 C21 B:38O1767 1.4 71.7 1.0 H20 B:38O1767 1.8 72.3 0.0 C23 B:38O1767 2.3 70.5 1.0 C20 B:38O1767 2.4 72.0 1.0 H15 B:38O1767 2.6 69.8 0.0 N19 B:38O1767 2.6 73.0 1.0 C18 B:38O1767 2.9 70.7 1.0 CG2 B:VAL492 3.4 61.7 1.0 H21 B:38O1767 3.5 73.5 0.0 C24 B:38O1767 3.6 71.9 1.0 C26 B:38O1767 3.6 73.7 1.0 O B:HOH2020 3.7 65.8 1.0 O B:HOH2057 3.7 48.5 1.0 C25 B:38O1767 4.1 72.9 1.0 CB B:VAL492 4.3 63.5 1.0 C17 B:38O1767 4.3 71.0 1.0 CG1 B:VAL492 4.4 62.8 1.0 H16 B:38O1767 4.5 72.0 0.0 OD1 B:ASP641 4.7 83.3 1.0 N27 B:38O1767 4.8 74.0 1.0 H12 B:38O1767 5.0 77.5 0.0

T.Klein, N.Vajpai, J.J.Phillips, G.Davies, G.A.Holdgate, C.Phillips, J.A.Tucker, R.A.Norman, A.D.Scott, D.R.Higazi, D.Lowe, G.S.Thompson, A.L.Breeze. Structural and Dynamic Insights Into the Energetics of Activation Loop Rearrangement in FGFR1 Kinase. Nat.Commun. V. 6 7877 2015.
ISSN: ISSN 2041-1723
PubMed: 26203596
DOI: 10.1038/NCOMMS8877