Fluorine in PDB 7a6j: Crystal Structure of Egfr-T790M/V948R in Complex with Poziotinib

All present enzymatic activity of Crystal Structure of Egfr-T790M/V948R in Complex with Poziotinib:
2.7.10.1;

The structure of Crystal Structure of Egfr-T790M/V948R in Complex with Poziotinib, PDB code: 7a6j was solved by J.Niggenaber, M.P.Mueller, D.Rauh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.92 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	76.33, 81.76, 89.85, 90, 90, 90
R / Rfree (%)	19 / 21.6

The structure of Crystal Structure of Egfr-T790M/V948R in Complex with Poziotinib also contains other interesting chemical elements:

Chlorine

(Cl)

4 atoms

The binding sites of Fluorine atom in the Crystal Structure of Egfr-T790M/V948R in Complex with Poziotinib (pdb code 7a6j). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Egfr-T790M/V948R in Complex with Poziotinib, PDB code: 7a6j:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Egfr-T790M/V948R 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 Crystal Structure of Egfr-T790M/V948R in Complex with Poziotinib within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:39.6 occ:1.00 FAW A:R2E1101 0.0 39.6 1.0 CAV A:R2E1101 1.4 39.8 1.0 CAT A:R2E1101 2.3 39.0 1.0 CAO A:R2E1101 2.4 37.8 1.0 NAN A:R2E1101 2.8 33.0 1.0 CL2 A:R2E1101 2.8 44.4 1.0 N1 A:R2E1101 2.9 34.3 1.0 C6 A:R2E1101 3.0 35.1 1.0 CB A:ALA743 3.0 31.3 1.0 CG2 A:VAL726 3.6 34.5 1.0 CAR A:R2E1101 3.6 47.1 1.0 CAP A:R2E1101 3.7 42.6 1.0 C A:ALA743 3.7 34.3 1.0 C2 A:R2E1101 3.8 31.1 1.0 O A:ALA743 3.9 33.7 1.0 CA A:ALA743 4.0 33.7 1.0 C5 A:R2E1101 4.0 35.4 1.0 N A:ILE744 4.1 33.2 1.0 CAQ A:R2E1101 4.1 44.8 1.0 CB A:LYS745 4.2 35.0 1.0 N A:LYS745 4.3 29.7 1.0 O A:HOH1265 4.4 38.8 1.0 C A:ILE744 4.4 35.5 1.0 N3 A:R2E1101 4.6 31.5 1.0 CA A:ILE744 4.7 31.1 1.0 C4 A:R2E1101 4.7 31.9 1.0 CB A:MET790 4.7 36.6 1.0 CA A:LYS745 4.7 35.9 1.0 CE A:LYS745 4.8 43.5 1.0 CAK A:R2E1101 4.8 31.9 1.0 O A:ILE744 4.8 33.2 1.0 CG A:MET790 5.0 41.9 1.0 CB A:VAL726 5.0 34.8 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Egfr-T790M/V948R 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 Crystal Structure of Egfr-T790M/V948R in Complex with Poziotinib within 5.0Å range: probe atom residue distance (Å) B Occ B:F1101 b:36.9 occ:1.00 FAW B:R2E1101 0.0 36.9 1.0 CAV B:R2E1101 1.4 36.5 1.0 CAT B:R2E1101 2.3 41.4 1.0 CAO B:R2E1101 2.4 37.0 1.0 N1 B:R2E1101 2.8 34.6 1.0 CL2 B:R2E1101 2.8 42.1 1.0 NAN B:R2E1101 2.8 37.8 1.0 C6 B:R2E1101 2.9 33.6 1.0 CB B:ALA743 3.1 34.2 1.0 CG1 B:VAL726 3.5 36.8 1.0 CAR B:R2E1101 3.6 49.5 1.0 CAP B:R2E1101 3.7 37.9 1.0 C2 B:R2E1101 3.7 34.6 1.0 C B:ALA743 3.9 37.4 1.0 C5 B:R2E1101 4.0 35.1 1.0 CA B:ALA743 4.1 33.5 1.0 CAQ B:R2E1101 4.1 40.9 1.0 O B:ALA743 4.1 33.0 1.0 N B:ILE744 4.2 34.5 1.0 CB B:LYS745 4.3 38.9 1.0 N B:LYS745 4.4 35.4 1.0 CG2 B:VAL726 4.4 40.7 1.0 O B:HOH1248 4.4 48.5 1.0 C B:ILE744 4.5 34.1 1.0 CB B:VAL726 4.6 36.4 1.0 N3 B:R2E1101 4.6 34.3 1.0 C4 B:R2E1101 4.7 35.0 1.0 O B:ILE744 4.8 36.7 1.0 CA B:ILE744 4.8 36.7 1.0 CAK B:R2E1101 4.8 31.6 1.0 CB B:MET790 4.8 36.2 1.0 CA B:LYS745 4.8 36.7 1.0

J.Lategahn, H.L.Tumbrink, C.Schultz-Fademrecht, A.Heimsoeth, L.Werr, J.Niggenaber, M.Keul, F.Parmaksiz, M.Baumann, S.Menninger, E.Zent, I.Landel, J.Weisner, K.Jeyakumar, L.Heyden, N.Russ, F.Muller, C.Lorenz, J.Bragelmann, I.Spille, T.Grabe, M.P.Muller, J.M.Heuckmann, B.M.Klebl, P.Nussbaumer, M.L.Sos, D.Rauh. Insight Into Targeting EXON20 Insertion Mutations of the Epidermal Growth Factor Receptor with Wild Type-Sparing Inhibitors. J.Med.Chem. V. 65 6643 2022.
ISSN: ISSN 0022-2623
PubMed: 35486541
DOI: 10.1021/ACS.JMEDCHEM.1C02080