Fluorine in PDB 7u9a: Egfr in Complex with A Macrocyclic Inhibitor

All present enzymatic activity of Egfr in Complex with A Macrocyclic Inhibitor:
2.7.10.1;

The structure of Egfr in Complex with A Macrocyclic Inhibitor, PDB code: 7u9a was solved by T.S.Beyett, M.J.Eck, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	103.11 / 2.60
Space group	I 2 3
Cell size a, b, c (Å), α, β, γ (°)	145.825, 145.825, 145.825, 90, 90, 90
R / Rfree (%)	19.4 / 22.6

The structure of Egfr in Complex with A Macrocyclic Inhibitor also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Egfr in Complex with A Macrocyclic Inhibitor (pdb code 7u9a). 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 Egfr in Complex with A Macrocyclic Inhibitor, PDB code: 7u9a:

Fluorine binding site 1 out of 1 in the Egfr in Complex with A Macrocyclic Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Egfr in Complex with A Macrocyclic Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:71.1 occ:1.00 F18 A:M191101 0.0 71.1 1.0 C17 A:M191101 1.3 62.9 1.0 C15 A:M191101 2.4 68.3 1.0 C19 A:M191101 2.4 58.5 1.0 CL16 A:M191101 3.0 78.1 1.0 SD A:MET766 3.2 72.5 1.0 OE2 A:GLU762 3.4 81.7 1.0 CD1 A:LEU788 3.5 60.9 1.0 CD A:LYS745 3.7 67.1 1.0 C14 A:M191101 3.7 62.7 1.0 C20 A:M191101 3.7 64.8 1.0 O A:HOH1207 3.7 53.6 1.0 CE A:MET766 3.8 59.6 1.0 NZ A:LYS745 4.0 69.9 1.0 CB A:LEU788 4.0 59.3 1.0 CD A:GLU762 4.2 68.4 1.0 C13 A:M191101 4.2 61.8 1.0 CG A:LEU788 4.3 63.7 1.0 CE A:LYS745 4.5 69.7 1.0 CG A:GLU762 4.7 66.7 1.0 CB A:LYS745 4.7 65.9 1.0 CG A:LYS745 4.8 67.7 1.0 O21 A:M191101 4.9 72.5 1.0 CG A:MET766 5.0 61.0 1.0

J.A.Amrhein, T.S.Beyett, W.W.Feng, A.Kramer, J.Weckesser, I.K.Schaeffner, J.K.Rana, P.A.Janne, M.J.Eck, S.Knapp, T.Hanke. Macrocyclization of Quinazoline-Based Egfr Inhibitors Leads to Exclusive Mutant Selectivity For Egfr L858R and DEL19. J.Med.Chem. V. 65 15679 2022.
ISSN: ISSN 0022-2623
PubMed: 36384036
DOI: 10.1021/ACS.JMEDCHEM.2C01041