Fluorine in PDB 6wa2: Crystal Structure of Egfr(T790M/V948R) in Complex with LN3753

All present enzymatic activity of Crystal Structure of Egfr(T790M/V948R) in Complex with LN3753:
2.7.10.1;

The structure of Crystal Structure of Egfr(T790M/V948R) in Complex with LN3753, PDB code: 6wa2 was solved by D.E.Heppner, M.J.Eck, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	69.66 / 2.40
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	71.36, 102.47, 87.68, 90, 102.54, 90
R / Rfree (%)	22.1 / 25.8

The structure of Crystal Structure of Egfr(T790M/V948R) in Complex with LN3753 also contains other interesting chemical elements:

Chlorine

(Cl)

3 atoms

The binding sites of Fluorine atom in the Crystal Structure of Egfr(T790M/V948R) in Complex with LN3753 (pdb code 6wa2). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Egfr(T790M/V948R) in Complex with LN3753, PDB code: 6wa2:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of Egfr(T790M/V948R) in Complex with LN3753


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Egfr(T790M/V948R) in Complex with LN3753 within 5.0Å range: probe atom residue distance (Å) B Occ D:F1301 b:41.3 occ:1.00 F05 D:TOV1301 0.0 41.3 1.0 C04 D:TOV1301 1.4 50.8 1.0 C03 D:TOV1301 2.4 45.4 1.0 C06 D:TOV1301 2.4 41.9 1.0 C02 D:TOV1301 2.8 41.1 1.0 O01 D:TOV1301 3.0 45.1 1.0 N D:LEU777 3.0 39.7 1.0 C D:ARG776 3.2 33.3 1.0 CA D:LEU777 3.3 38.7 1.0 O D:CYS775 3.4 32.9 1.0 O D:ARG776 3.5 28.9 1.0 CB D:LEU777 3.6 33.3 1.0 C07 D:TOV1301 3.6 40.0 1.0 C10 D:TOV1301 3.6 36.1 1.0 C D:CYS775 3.7 34.0 1.0 N11 D:TOV1301 3.8 34.0 1.0 CB D:CYS775 3.9 39.7 1.0 N D:ARG776 4.0 30.1 1.0 CA D:ARG776 4.0 35.2 1.0 C08 D:TOV1301 4.1 38.2 1.0 CA D:CYS775 4.4 31.1 1.0 OG1 D:THR854 4.5 34.1 1.0 CD1 D:LEU777 4.6 31.3 1.0 C D:LEU777 4.7 39.6 1.0 CG D:LEU777 4.8 30.6 1.0 O D:MET766 4.8 42.0 1.0 C12 D:TOV1301 4.8 39.9 1.0 SD D:MET790 4.9 45.8 1.0 CB D:MET790 5.0 37.3 1.0 O D:HOH1406 5.0 51.9 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of Egfr(T790M/V948R) in Complex with LN3753


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Egfr(T790M/V948R) in Complex with LN3753 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1301 b:32.4 occ:1.00 F05 A:TOV1301 0.0 32.4 1.0 C04 A:TOV1301 1.4 45.3 1.0 C03 A:TOV1301 2.4 45.5 1.0 C06 A:TOV1301 2.4 44.3 1.0 O01 A:TOV1301 2.5 58.9 1.0 C02 A:TOV1301 2.8 47.5 1.0 O A:CYS775 3.1 35.6 1.0 N A:LEU777 3.1 37.5 1.0 C A:ARG776 3.3 33.9 1.0 C A:CYS775 3.4 27.6 1.0 CA A:LEU777 3.5 37.6 1.0 O A:ARG776 3.5 29.1 1.0 CB A:CYS775 3.6 35.4 1.0 C07 A:TOV1301 3.6 35.5 1.0 C10 A:TOV1301 3.6 37.6 1.0 N A:ARG776 3.8 30.5 1.0 CB A:LEU777 3.9 29.3 1.0 CA A:ARG776 3.9 29.9 1.0 CA A:CYS775 4.1 32.7 1.0 C08 A:TOV1301 4.1 37.2 1.0 N11 A:TOV1301 4.2 41.0 1.0 OG1 A:THR854 4.5 42.5 1.0 SD A:MET790 4.5 48.8 1.0 CE A:MET790 4.6 43.4 1.0 CB A:MET790 4.6 42.4 1.0 CD1 A:LEU777 4.8 21.7 1.0 C A:LEU777 4.9 40.5 1.0 CG A:LEU777 5.0 35.1 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of Egfr(T790M/V948R) in Complex with LN3753


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Egfr(T790M/V948R) in Complex with LN3753 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1202 b:43.5 occ:1.00 F05 B:TOV1202 0.0 43.5 1.0 C04 B:TOV1202 1.4 41.0 1.0 C03 B:TOV1202 2.4 40.0 1.0 C06 B:TOV1202 2.4 38.5 1.0 O01 B:TOV1202 2.8 45.8 1.0 C02 B:TOV1202 2.8 42.3 1.0 N B:LEU777 3.0 45.5 1.0 C B:ARG776 3.2 38.4 1.0 O B:CYS775 3.2 42.7 1.0 CA B:LEU777 3.3 43.3 1.0 O B:ARG776 3.4 39.1 1.0 CE B:MET790 3.4 38.1 1.0 C B:CYS775 3.6 41.3 1.0 C07 B:TOV1202 3.6 45.3 1.0 C10 B:TOV1202 3.6 43.1 1.0 CB B:LEU777 3.8 31.4 1.0 N B:ARG776 3.9 36.0 1.0 CA B:ARG776 3.9 47.8 1.0 CB B:CYS775 3.9 30.2 1.0 N11 B:TOV1202 4.0 41.8 1.0 OG1 B:THR854 4.1 32.9 1.0 C08 B:TOV1202 4.1 43.5 1.0 CA B:CYS775 4.4 34.4 1.0 O B:HOH1303 4.6 41.8 1.0 CD1 B:LEU777 4.6 26.4 1.0 C B:LEU777 4.7 33.5 1.0 CG B:LEU777 4.8 30.6 1.0 O B:MET766 4.9 48.0 1.0 C12 B:TOV1202 5.0 38.4 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of Egfr(T790M/V948R) in Complex with LN3753


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Egfr(T790M/V948R) in Complex with LN3753 within 5.0Å range: probe atom residue distance (Å) B Occ C:F1202 b:48.8 occ:1.00 F05 C:TOV1202 0.0 48.8 1.0 C04 C:TOV1202 1.4 48.4 1.0 C03 C:TOV1202 2.4 44.4 1.0 C06 C:TOV1202 2.4 42.1 1.0 O01 C:TOV1202 2.6 51.8 1.0 C02 C:TOV1202 2.8 49.3 1.0 O C:CYS775 2.8 35.3 1.0 N C:LEU777 3.2 34.3 1.0 C C:CYS775 3.3 28.0 1.0 C C:ARG776 3.4 32.1 1.0 CA C:LEU777 3.6 41.9 1.0 C07 C:TOV1202 3.6 51.0 1.0 C10 C:TOV1202 3.6 39.1 1.0 CB C:CYS775 3.7 35.5 1.0 O C:ARG776 3.8 31.6 1.0 N C:ARG776 3.9 33.4 1.0 CB C:LEU777 3.9 34.8 1.0 CA C:ARG776 3.9 33.2 1.0 C08 C:TOV1202 4.1 55.6 1.0 CA C:CYS775 4.2 35.5 1.0 N11 C:TOV1202 4.2 45.4 1.0 OG1 C:THR854 4.2 44.0 1.0 O C:MET766 4.8 37.4 1.0 N C:ASP855 4.9 37.6 1.0

D.E.Heppner, M.J.Eck. Epidermal Growth Factor Receptor To Be Published.