Fluorine in PDB 7jxm: Egfr Kinase (T790M/V948R) in Complex with Osimertinib and EAI045

All present enzymatic activity of Egfr Kinase (T790M/V948R) in Complex with Osimertinib and EAI045:
2.7.10.1;

The structure of Egfr Kinase (T790M/V948R) in Complex with Osimertinib and EAI045, PDB code: 7jxm 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)	49.91 / 2.19
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	72.548, 103.224, 87.043, 90, 101.55, 90
R / Rfree (%)	22.7 / 27.1

The structure of Egfr Kinase (T790M/V948R) in Complex with Osimertinib and EAI045 also contains other interesting chemical elements:

Magnesium

(Mg)

3 atoms

The binding sites of Fluorine atom in the Egfr Kinase (T790M/V948R) in Complex with Osimertinib and EAI045 (pdb code 7jxm). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Egfr Kinase (T790M/V948R) in Complex with Osimertinib and EAI045, PDB code: 7jxm:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Egfr Kinase (T790M/V948R) in Complex with Osimertinib and EAI045


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Egfr Kinase (T790M/V948R) in Complex with Osimertinib and EAI045 within 5.0Å range: probe atom residue distance (Å) B Occ D:F1103 b:61.3 occ:1.00 F06 D:9LL1103 0.0 61.3 1.0 C05 D:9LL1103 1.3 47.9 1.0 C04 D:9LL1103 2.4 34.1 1.0 C07 D:9LL1103 2.4 36.0 1.0 C D:ARG776 3.0 46.0 1.0 O D:ARG776 3.0 48.3 1.0 N D:LEU777 3.1 42.4 1.0 CA D:LEU777 3.5 42.9 1.0 O D:CYS775 3.5 36.4 1.0 C D:CYS775 3.6 37.8 1.0 C03 D:9LL1103 3.7 33.8 1.0 C08 D:9LL1103 3.7 35.5 1.0 CB D:CYS775 3.7 40.2 1.0 N D:ARG776 3.7 38.9 1.0 CE D:MET790 3.8 34.9 1.0 CA D:ARG776 3.8 37.1 1.0 SD D:MET790 3.9 43.6 1.0 CB D:LEU777 4.1 38.8 1.0 C02 D:9LL1103 4.2 35.7 1.0 CB D:MET790 4.2 33.4 1.0 OG1 D:THR854 4.3 47.6 1.0 CA D:CYS775 4.3 43.1 1.0 CG D:MET790 4.7 39.4 1.0 C D:LEU777 4.9 36.8 1.0 O D:HOH1236 4.9 45.0 1.0 C10 D:9LL1103 4.9 46.8 1.0 CD1 D:LEU777 5.0 36.8 1.0

Fluorine binding site 2 out of 2 in the Egfr Kinase (T790M/V948R) in Complex with Osimertinib and EAI045


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Egfr Kinase (T790M/V948R) in Complex with Osimertinib and EAI045 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1102 b:48.3 occ:1.00 F06 B:9LL1102 0.0 48.3 1.0 C05 B:9LL1102 1.3 45.1 1.0 C04 B:9LL1102 2.4 48.0 1.0 C07 B:9LL1102 2.4 42.5 1.0 C B:ARG776 3.0 45.5 1.0 N B:LEU777 3.0 45.3 1.0 O B:ARG776 3.1 44.4 1.0 CA B:LEU777 3.5 43.6 1.0 O B:CYS775 3.5 51.4 1.0 C B:CYS775 3.5 53.1 1.0 CA B:ARG776 3.6 41.7 1.0 N B:ARG776 3.7 47.5 1.0 C03 B:9LL1102 3.7 48.9 1.0 C08 B:9LL1102 3.7 47.1 1.0 CB B:CYS775 3.7 38.8 1.0 CE B:MET790 3.8 46.2 1.0 CB B:LEU777 4.0 39.5 1.0 SD B:MET790 4.1 45.7 1.0 C02 B:9LL1102 4.2 48.5 1.0 CB B:MET790 4.3 42.3 1.0 CA B:CYS775 4.3 46.0 1.0 OG1 B:THR854 4.4 38.8 1.0 O B:HOH1223 4.8 44.2 1.0 CG B:MET790 4.8 35.8 1.0 C B:LEU777 4.9 44.2 1.0

T.S.Beyett, C.To, D.E.Heppner, J.Jang, B.H.Shin, G.Gomez, P.A.Janne, N.S.Gray, M.J.Eck. Egfr (T790M/V948R) Kinase in Complex with Osimertinib and EAI045 To Be Published.