Fluorine in PDB 7dtz: FGFR4 Complex with A Covalent Inhibitor

All present enzymatic activity of FGFR4 Complex with A Covalent Inhibitor:
2.7.10.1;

The structure of FGFR4 Complex with A Covalent Inhibitor, PDB code: 7dtz was solved by X.J.Chen, S.Y.Dai, Y.H.Chen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.91 / 2.01
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.182, 61.434, 60.504, 90, 97.65, 90
R / Rfree (%)	16.5 / 19.8

The structure of FGFR4 Complex with A Covalent Inhibitor also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the FGFR4 Complex with A Covalent Inhibitor (pdb code 7dtz). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the FGFR4 Complex with A Covalent Inhibitor, PDB code: 7dtz:

Fluorine binding site 1 out of 1 in the FGFR4 Complex with A Covalent Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of FGFR4 Complex with A Covalent Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:25.7 occ:1.00 FBG A:HHL801 0.0 25.7 1.0 CBE A:HHL801 1.4 22.4 1.0 CBH A:HHL801 2.4 20.6 1.0 CBD A:HHL801 2.4 20.4 1.0 NBC A:HHL801 2.6 17.7 1.0 SG A:CYS552 2.9 20.1 1.0 O A:ALA553 3.0 15.9 1.0 C A:ALA553 3.1 16.1 1.0 CA A:ALA554 3.2 16.7 1.0 N A:ALA554 3.2 17.0 1.0 O A:CYS552 3.4 15.6 1.0 C A:CYS552 3.4 17.7 1.0 O A:HOH945 3.5 32.2 1.0 OBF A:HHL801 3.5 22.0 1.0 O A:HOH1007 3.6 28.1 1.0 N A:ALA553 3.6 17.9 1.0 CB A:CYS552 3.7 16.9 1.0 CAW A:HHL801 3.9 17.5 1.0 CA A:ALA553 3.9 14.9 1.0 CA A:CYS552 4.1 16.0 1.0 CB A:ALA554 4.2 18.1 1.0 C A:ALA554 4.2 15.5 1.0 NAU A:HHL801 4.4 16.1 1.0 O A:ALA554 4.5 15.1 1.0 CAV A:HHL801 4.6 17.4 1.0 CAX A:HHL801 4.8 15.3 1.0 NAQ A:HHL801 4.9 16.1 1.0 CAR A:HHL801 4.9 16.0 1.0

W.Deng, X.J.Chen, K.Jiang, X.Song, M.Huang, T.C.Tu, Z.Zhang, X.Lin, R.Ortega, A.V.Patterson, J.Smaill, K.Ding, , S.Chen, Y.Chen, X.Lu. Investigation of Covalent Warheads in the Design OF2-Aminopyrimidine-Based FGFR4 Inhibitors Acs Med.Chem.Lett. 2021.
ISSN: ISSN 1948-5875
DOI: 10.1021/ACSMEDCHEMLETT.1C00052