Fluorine in PDB 6xl4: Egfr(T790M/V948R) in Complex with AZD9291 and DDC4002

All present enzymatic activity of Egfr(T790M/V948R) in Complex with AZD9291 and DDC4002:
2.7.10.1;

The structure of Egfr(T790M/V948R) in Complex with AZD9291 and DDC4002, PDB code: 6xl4 was solved by D.E.Heppner, 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)	84.84 / 2.06
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	71.542, 101.707, 86.972, 90, 102.72, 90
R / Rfree (%)	21.5 / 25.2

The structure of Egfr(T790M/V948R) in Complex with AZD9291 and DDC4002 also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Fluorine atom in the Egfr(T790M/V948R) in Complex with AZD9291 and DDC4002 (pdb code 6xl4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Egfr(T790M/V948R) in Complex with AZD9291 and DDC4002, PDB code: 6xl4:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Egfr(T790M/V948R) in Complex with AZD9291 and DDC4002


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Egfr(T790M/V948R) in Complex with AZD9291 and DDC4002 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1302 b:32.5 occ:1.00 F03 A:NQ11302 0.0 32.5 1.0 C02 A:NQ11302 1.4 29.6 1.0 C01 A:NQ11302 2.4 28.8 1.0 C04 A:NQ11302 2.4 30.0 1.0 CB A:CYS775 3.3 31.1 1.0 C A:CYS775 3.3 27.8 1.0 C A:ARG776 3.4 26.9 1.0 O A:CYS775 3.4 22.4 1.0 CE A:MET790 3.5 23.6 1.0 O A:ARG776 3.5 27.0 1.0 N A:ARG776 3.5 26.9 1.0 N A:LEU777 3.6 27.9 1.0 C05 A:NQ11302 3.7 27.8 1.0 C07 A:NQ11302 3.7 28.8 1.0 CA A:ARG776 3.8 28.4 1.0 SD A:MET790 3.8 29.0 1.0 CA A:CYS775 3.9 31.9 1.0 OG1 A:THR854 3.9 30.1 1.0 C06 A:NQ11302 4.1 33.3 1.0 CA A:LEU777 4.2 28.3 1.0 CB A:MET790 4.2 24.9 1.0 O A:HOH1436 4.6 36.9 1.0 CG A:MET790 4.7 28.2 1.0 SG A:CYS775 4.8 35.5 1.0 CB A:LEU777 4.8 25.2 1.0 CB A:THR854 4.9 31.9 1.0 N17 A:NQ11302 4.9 27.6 1.0 N A:CYS775 5.0 29.4 1.0

Fluorine binding site 2 out of 3 in the Egfr(T790M/V948R) in Complex with AZD9291 and DDC4002


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Egfr(T790M/V948R) in Complex with AZD9291 and DDC4002 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1201 b:40.5 occ:1.00 F03 B:NQ11201 0.0 40.5 1.0 C02 B:NQ11201 1.4 40.8 1.0 C01 B:NQ11201 2.4 39.4 1.0 C04 B:NQ11201 2.4 46.3 1.0 C B:ARG776 3.0 29.8 1.0 C B:CYS775 3.0 29.3 1.0 O B:ARG776 3.1 32.7 1.0 CB B:CYS775 3.1 31.0 1.0 N B:ARG776 3.1 35.4 1.0 O B:CYS775 3.3 29.4 1.0 N B:LEU777 3.4 30.8 1.0 CA B:ARG776 3.5 37.3 1.0 CA B:CYS775 3.6 29.1 1.0 C05 B:NQ11201 3.7 36.5 1.0 CE B:MET790 3.7 37.4 1.0 C07 B:NQ11201 3.7 46.9 1.0 O B:HOH1313 3.8 36.2 1.0 SD B:MET790 3.8 42.7 1.0 CA B:LEU777 4.0 34.8 1.0 CB B:MET790 4.1 36.6 1.0 C06 B:NQ11201 4.1 39.6 1.0 OG1 B:THR854 4.4 37.9 1.0 CG B:MET790 4.6 33.2 1.0 SG B:CYS775 4.6 37.8 1.0 N B:CYS775 4.8 26.7 1.0 CB B:LEU777 4.8 33.9 1.0 N17 B:NQ11201 4.9 40.6 1.0 CB B:ARG776 5.0 37.0 1.0

Fluorine binding site 3 out of 3 in the Egfr(T790M/V948R) in Complex with AZD9291 and DDC4002


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Egfr(T790M/V948R) in Complex with AZD9291 and DDC4002 within 5.0Å range: probe atom residue distance (Å) B Occ D:F1103 b:37.0 occ:1.00 F03 D:NQ11103 0.0 37.0 1.0 C02 D:NQ11103 1.4 42.4 1.0 C01 D:NQ11103 2.4 44.0 1.0 C04 D:NQ11103 2.4 40.4 1.0 CB D:CYS775 3.1 36.5 1.0 C D:CYS775 3.2 31.5 1.0 C D:ARG776 3.2 31.9 1.0 O D:ARG776 3.3 30.2 1.0 N D:ARG776 3.3 28.7 1.0 O D:CYS775 3.4 35.4 1.0 CE D:MET790 3.4 39.7 1.0 N D:LEU777 3.6 23.0 1.0 SD D:MET790 3.6 43.6 1.0 CA D:ARG776 3.7 32.4 1.0 C07 D:NQ11103 3.7 43.4 1.0 C05 D:NQ11103 3.7 39.6 1.0 CA D:CYS775 3.8 31.5 1.0 OG1 D:THR854 4.1 37.2 1.0 CB D:MET790 4.1 32.4 1.0 CA D:LEU777 4.1 31.5 1.0 C06 D:NQ11103 4.1 44.3 1.0 O D:HOH1223 4.5 35.6 1.0 CG D:MET790 4.5 32.7 1.0 SG D:CYS775 4.7 37.9 1.0 CB D:LEU777 4.8 31.3 1.0 N17 D:NQ11103 4.9 40.3 1.0 N D:CYS775 4.9 29.0 1.0 CB D:THR854 5.0 35.9 1.0

T.S.Beyett, D.E.Heppner, M.J.Eck. Egfr(T790M/V948R) in Complex with AZD9291 and DDC4002 To Be Published.