Fluorine in PDB 6s9b: Egfr-Kinase in Complex with Compound 1

All present enzymatic activity of Egfr-Kinase in Complex with Compound 1:
2.7.10.1;

The structure of Egfr-Kinase in Complex with Compound 1, PDB code: 6s9b was solved by G.Bader, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	102.25 / 3.25
Space group	I 2 3
Cell size a, b, c (Å), α, β, γ (°)	144.597, 144.597, 144.597, 90.00, 90.00, 90.00
R / Rfree (%)	18.3 / 23.2

The binding sites of Fluorine atom in the Egfr-Kinase in Complex with Compound 1 (pdb code 6s9b). 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-Kinase in Complex with Compound 1, PDB code: 6s9b:

Fluorine binding site 1 out of 1 in the Egfr-Kinase in Complex with Compound 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Egfr-Kinase in Complex with Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:93.4 occ:1.00 F1 A:L1H1101 0.0 93.4 1.0 C2 A:L1H1101 1.4 81.3 1.0 C7 A:L1H1101 2.4 67.6 1.0 C3 A:L1H1101 2.4 85.7 1.0 CB A:MET790 3.4 73.3 1.0 O A:GLN791 3.4 68.6 1.0 SG A:CYS775 3.5 97.0 1.0 C6 A:L1H1101 3.7 71.2 1.0 C4 A:L1H1101 3.7 88.7 1.0 CB A:CYS775 3.7 77.0 1.0 SD A:MET790 3.9 1.0 1.0 CG A:MET790 4.1 84.7 1.0 C5 A:L1H1101 4.1 84.8 1.0 N A:GLN791 4.2 69.5 1.0 CE A:MET790 4.4 0.2 1.0 C A:GLN791 4.4 74.2 1.0 CE A:MET766 4.5 93.9 0.0 C A:MET790 4.5 67.2 1.0 CA A:MET790 4.5 68.3 1.0 CD1 A:LEU844 4.5 77.1 1.0 CG A:MET793 4.6 76.0 1.0 OG1 A:THR854 4.6 94.0 1.0 O A:ARG776 4.7 72.2 1.0 CA A:GLN791 4.8 75.2 1.0 C8 A:L1H1101 4.9 76.5 1.0 C25 A:L1H1101 4.9 99.9 1.0 CA A:CYS775 4.9 69.2 1.0

H.Engelhardt, D.Bose, M.Petronczki, D.Scharn, G.Bader, A.Baum, A.Bergner, E.Chong, S.Dobel, G.Egger, C.Engelhardt, P.Ettmayer, J.E.Fuchs, T.Gerstberger, N.Gonnella, A.Grimm, E.Grondal, N.Haddad, B.Hopfgartner, R.Kousek, M.Krawiec, M.Kriz, L.Lamarre, J.Leung, M.Mayer, N.D.Patel, B.P.Simov, J.T.Reeves, R.Schnitzer, A.Schrenk, B.Sharps, F.Solca, H.Stadtmuller, Z.Tan, T.Wunberg, A.Zoephel, D.B.Mcconnell. Start Selective and Rigidify: the Discovery Path Toward A Next Generation of Egfr Tyrosine Kinase Inhibitors. J.Med.Chem. V. 62 10272 2019.
ISSN: ISSN 0022-2623
PubMed: 31689114
DOI: 10.1021/ACS.JMEDCHEM.9B01169