Fluorine in PDB 8f1w: Egfr(T790M/V948R) Kinase in Complex with Poziotinib

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

The structure of Egfr(T790M/V948R) Kinase in Complex with Poziotinib, PDB code: 8f1w 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)	85.32 / 3.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	70.79, 102.534, 87.328, 90, 102.31, 90
R / Rfree (%)	23.1 / 27.4

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

Chlorine

(Cl)

8 atoms

The binding sites of Fluorine atom in the Egfr(T790M/V948R) Kinase in Complex with Poziotinib (pdb code 8f1w). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Egfr(T790M/V948R) Kinase in Complex with Poziotinib, PDB code: 8f1w:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Egfr(T790M/V948R) Kinase in Complex with Poziotinib


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) Kinase in Complex with Poziotinib within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:64.3 occ:1.00 FAW A:R2E1101 0.0 64.3 1.0 CAV A:R2E1101 1.3 56.3 1.0 CAO A:R2E1101 2.4 51.4 1.0 CAT A:R2E1101 2.4 59.3 1.0 NAN A:R2E1101 2.8 56.2 1.0 CL2 A:R2E1101 2.9 50.8 1.0 C6 A:R2E1101 3.0 47.8 1.0 N1 A:R2E1101 3.0 38.5 1.0 CB A:ALA743 3.1 43.4 1.0 CAP A:R2E1101 3.6 59.8 1.0 CAR A:R2E1101 3.6 70.9 1.0 CG1 A:VAL726 3.9 32.2 1.0 C2 A:R2E1101 4.0 29.9 1.0 C A:ALA743 4.0 36.8 1.0 C5 A:R2E1101 4.1 49.5 1.0 CAQ A:R2E1101 4.1 72.8 1.0 CA A:ALA743 4.1 30.7 1.0 CG A:LYS745 4.1 45.6 1.0 N A:ILE744 4.2 36.9 1.0 O A:ALA743 4.4 39.3 1.0 C A:ILE744 4.6 59.6 1.0 O A:ILE744 4.7 70.1 1.0 N A:LYS745 4.8 52.5 1.0 N3 A:R2E1101 4.8 40.3 1.0 CG2 A:VAL726 4.8 48.7 1.0 C4 A:R2E1101 4.8 44.3 1.0 CB A:LYS745 4.8 53.3 1.0 CAK A:R2E1101 4.8 43.6 1.0 CA A:ILE744 4.9 41.9 1.0 CB A:MET790 4.9 38.0 1.0 CB A:VAL726 5.0 30.5 1.0

Fluorine binding site 2 out of 4 in the Egfr(T790M/V948R) Kinase in Complex with Poziotinib


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) Kinase in Complex with Poziotinib within 5.0Å range: probe atom residue distance (Å) B Occ B:F1101 b:64.7 occ:1.00 FAW B:R2E1101 0.0 64.7 1.0 CAV B:R2E1101 1.3 37.8 1.0 CAO B:R2E1101 2.4 37.4 1.0 CAT B:R2E1101 2.4 48.9 1.0 NAN B:R2E1101 2.8 42.9 1.0 CL2 B:R2E1101 2.9 59.0 1.0 C6 B:R2E1101 3.1 35.6 1.0 N1 B:R2E1101 3.1 37.9 1.0 CB B:ALA743 3.2 27.3 1.0 CAP B:R2E1101 3.6 57.1 1.0 CAR B:R2E1101 3.6 56.0 1.0 CG1 B:VAL726 4.0 48.0 1.0 C B:ALA743 4.0 35.1 1.0 CG B:LYS745 4.1 46.8 1.0 C2 B:R2E1101 4.1 46.1 1.0 CAQ B:R2E1101 4.1 56.8 1.0 C5 B:R2E1101 4.1 41.4 1.0 N B:ILE744 4.2 43.0 1.0 CA B:ALA743 4.2 41.0 1.0 CG B:MET790 4.2 51.5 1.0 O B:ALA743 4.4 38.2 1.0 C B:ILE744 4.6 47.7 1.0 SD B:MET790 4.6 69.8 1.0 O B:ILE744 4.7 60.5 1.0 N B:LYS745 4.8 31.9 1.0 CB B:LYS745 4.8 39.3 1.0 CG2 B:VAL726 4.8 61.2 1.0 CA B:ILE744 4.8 49.8 1.0 CAK B:R2E1101 4.9 43.8 1.0 N3 B:R2E1101 4.9 44.5 1.0 C4 B:R2E1101 4.9 39.5 1.0 CB B:VAL726 5.0 49.7 1.0

Fluorine binding site 3 out of 4 in the Egfr(T790M/V948R) Kinase in Complex with Poziotinib


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) Kinase in Complex with Poziotinib within 5.0Å range: probe atom residue distance (Å) B Occ C:F1101 b:57.6 occ:1.00 FAW C:R2E1101 0.0 57.6 1.0 CAV C:R2E1101 1.3 52.7 1.0 CAO C:R2E1101 2.4 54.3 1.0 CAT C:R2E1101 2.4 55.9 1.0 NAN C:R2E1101 2.8 54.9 1.0 CL2 C:R2E1101 2.9 53.0 1.0 C6 C:R2E1101 3.0 53.8 1.0 N1 C:R2E1101 3.1 52.9 1.0 CB C:ALA743 3.1 54.8 1.0 CAP C:R2E1101 3.6 62.3 1.0 CAR C:R2E1101 3.6 63.3 1.0 C C:ALA743 4.0 43.9 1.0 CG1 C:VAL726 4.0 80.6 1.0 C2 C:R2E1101 4.1 50.4 1.0 N C:ILE744 4.1 42.7 1.0 CG C:LYS745 4.1 56.1 1.0 C5 C:R2E1101 4.1 41.9 1.0 CAQ C:R2E1101 4.1 65.9 1.0 CA C:ALA743 4.1 45.0 1.0 CG C:MET790 4.2 51.2 1.0 O C:ALA743 4.3 47.9 1.0 SD C:MET790 4.4 73.9 1.0 C C:ILE744 4.4 51.8 1.0 O C:ILE744 4.6 64.9 1.0 N C:LYS745 4.7 42.0 1.0 CA C:ILE744 4.7 41.6 1.0 CB C:LYS745 4.8 43.5 1.0 CAK C:R2E1101 4.9 42.8 1.0 N3 C:R2E1101 4.9 50.1 1.0 C4 C:R2E1101 4.9 45.7 1.0 CG2 C:VAL726 4.9 79.9 1.0

Fluorine binding site 4 out of 4 in the Egfr(T790M/V948R) Kinase in Complex with Poziotinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Egfr(T790M/V948R) Kinase in Complex with Poziotinib within 5.0Å range: probe atom residue distance (Å) B Occ D:F1101 b:56.2 occ:1.00 FAW D:R2E1101 0.0 56.2 1.0 CAV D:R2E1101 1.3 45.1 1.0 CAO D:R2E1101 2.4 46.9 1.0 CAT D:R2E1101 2.4 41.2 1.0 NAN D:R2E1101 2.8 43.8 1.0 CL2 D:R2E1101 2.9 51.6 1.0 C6 D:R2E1101 3.0 36.4 1.0 N1 D:R2E1101 3.0 44.9 1.0 CB D:ALA743 3.1 38.2 1.0 CAP D:R2E1101 3.6 59.0 1.0 CAR D:R2E1101 3.6 53.6 1.0 CG1 D:VAL726 3.9 40.9 1.0 C D:ALA743 4.0 47.2 1.0 C2 D:R2E1101 4.0 34.6 1.0 C5 D:R2E1101 4.1 21.8 1.0 CG D:LYS745 4.1 35.2 1.0 CAQ D:R2E1101 4.1 67.4 1.0 N D:ILE744 4.1 37.8 1.0 CA D:ALA743 4.2 40.9 1.0 CG D:MET790 4.3 44.0 1.0 O D:ALA743 4.4 51.1 1.0 C D:ILE744 4.5 36.0 1.0 SD D:MET790 4.6 65.3 1.0 O D:ILE744 4.6 49.4 1.0 N D:LYS745 4.7 36.7 1.0 CG2 D:VAL726 4.7 65.9 1.0 CB D:LYS745 4.7 53.3 1.0 CA D:ILE744 4.8 35.6 1.0 CAK D:R2E1101 4.8 25.7 1.0 N3 D:R2E1101 4.8 35.8 1.0 C4 D:R2E1101 4.9 33.0 1.0 CB D:VAL726 4.9 49.7 1.0

T.S.Beyett, M.J.Eck. Egfr(T790M/V948R) Kinase in Complex with Poziotinib To Be Published.