Fluorine in PDB 6v5p: Egfr(T790M/V948R) in Complex with LN2725

All present enzymatic activity of Egfr(T790M/V948R) in Complex with LN2725:
2.7.10.1;

The structure of Egfr(T790M/V948R) in Complex with LN2725, PDB code: 6v5p 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)	40.86 / 2.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	70.360, 101.610, 87.170, 90.00, 102.31, 90.00
R / Rfree (%)	17.9 / 19.4

The structure of Egfr(T790M/V948R) in Complex with LN2725 also contains other interesting chemical elements:

Chlorine

(Cl)

3 atoms

The binding sites of Fluorine atom in the Egfr(T790M/V948R) in Complex with LN2725 (pdb code 6v5p). 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) in Complex with LN2725, PDB code: 6v5p:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Egfr(T790M/V948R) in Complex with LN2725


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 LN2725 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:45.9 occ:1.00 F07 A:QP41101 0.0 45.9 1.0 C03 A:QP41101 1.4 36.6 1.0 C02 A:QP41101 2.5 34.4 1.0 C04 A:QP41101 2.5 35.6 1.0 CB A:LEU788 2.9 36.5 1.0 C A:LEU788 3.1 40.8 1.0 O A:LEU788 3.2 41.8 1.0 N A:ILE789 3.3 35.2 1.0 CA A:LEU788 3.6 40.3 1.0 C A:ILE789 3.7 36.8 1.0 CA A:ILE789 3.7 35.8 1.0 CG A:MET790 3.8 34.6 1.0 CD1 A:LEU777 3.8 34.3 1.0 N A:MET790 3.8 33.5 1.0 C01 A:QP41101 3.8 38.3 1.0 C05 A:QP41101 3.9 35.2 1.0 CE A:MET790 4.0 44.3 1.0 CB A:MET790 4.1 39.5 1.0 O A:ILE789 4.1 34.7 1.0 CB A:LYS745 4.2 37.7 1.0 CG A:LEU788 4.2 38.6 1.0 SD A:MET790 4.2 51.0 1.0 CD1 A:LEU788 4.3 44.9 1.0 C06 A:QP41101 4.4 35.7 1.0 O A:ALA743 4.4 37.7 1.0 N A:LYS745 4.5 38.2 1.0 CA A:MET790 4.6 38.7 1.0 N A:LEU788 4.7 45.8 1.0 CA A:LYS745 5.0 41.9 1.0

Fluorine binding site 2 out of 4 in the Egfr(T790M/V948R) in Complex with LN2725


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 LN2725 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1101 b:39.5 occ:1.00 F07 B:QP41101 0.0 39.5 1.0 C03 B:QP41101 1.4 31.4 1.0 C02 B:QP41101 2.5 31.5 1.0 C04 B:QP41101 2.5 34.9 1.0 CB B:LEU788 2.9 35.1 1.0 C B:LEU788 3.1 33.9 1.0 CG B:MET790 3.2 37.1 1.0 O B:LEU788 3.3 36.5 1.0 N B:ILE789 3.4 31.6 1.0 CA B:LEU788 3.6 33.4 1.0 CD1 B:LEU777 3.7 30.3 1.0 C B:ILE789 3.7 31.9 1.0 C01 B:QP41101 3.8 33.6 1.0 N B:MET790 3.8 34.9 1.0 C05 B:QP41101 3.9 33.2 1.0 CA B:ILE789 3.9 35.4 1.0 CB B:MET790 4.0 34.9 1.0 SD B:MET790 4.0 44.5 1.0 O B:ILE789 4.1 32.1 1.0 CG B:LEU788 4.2 38.8 1.0 CD1 B:LEU788 4.3 36.7 1.0 CB B:LYS745 4.3 37.0 1.0 C06 B:QP41101 4.4 39.3 1.0 N B:LYS745 4.4 33.9 1.0 O B:ALA743 4.4 34.2 1.0 CA B:MET790 4.5 34.6 1.0 CE B:MET790 4.6 35.0 1.0 N B:LEU788 4.7 35.9 1.0 CA B:LYS745 5.0 34.0 1.0

Fluorine binding site 3 out of 4 in the Egfr(T790M/V948R) in Complex with LN2725


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 LN2725 within 5.0Å range: probe atom residue distance (Å) B Occ C:F1101 b:46.1 occ:1.00 F07 C:QP41101 0.0 46.1 1.0 C03 C:QP41101 1.4 34.4 1.0 C04 C:QP41101 2.5 38.1 1.0 C02 C:QP41101 2.5 38.9 1.0 C C:LEU788 2.9 39.4 1.0 N C:ILE789 3.1 34.7 1.0 O C:LEU788 3.1 42.1 1.0 CB C:LEU788 3.1 41.2 1.0 C C:ILE789 3.2 36.2 1.0 CD1 C:LEU777 3.5 30.0 1.0 CA C:ILE789 3.5 38.1 1.0 N C:MET790 3.5 33.6 1.0 CG C:MET790 3.5 38.8 1.0 O C:ILE789 3.6 37.1 1.0 CA C:LEU788 3.6 38.6 1.0 CB C:MET790 3.7 32.8 1.0 C05 C:QP41101 3.8 40.8 1.0 C01 C:QP41101 3.8 39.2 1.0 SD C:MET790 4.1 46.0 1.0 CA C:MET790 4.1 36.3 1.0 C06 C:QP41101 4.4 42.7 1.0 CG C:LEU788 4.4 42.4 1.0 CB C:LYS745 4.5 44.6 1.0 O C:ALA743 4.5 37.1 1.0 N C:LYS745 4.5 39.8 1.0 CD1 C:LEU788 4.6 42.1 1.0 N C:LEU788 4.7 42.1 1.0 CG C:LEU777 4.9 30.4 1.0

Fluorine binding site 4 out of 4 in the Egfr(T790M/V948R) in Complex with LN2725


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) in Complex with LN2725 within 5.0Å range: probe atom residue distance (Å) B Occ D:F1101 b:39.0 occ:1.00 F07 D:QP41101 0.0 39.0 1.0 C03 D:QP41101 1.3 33.8 1.0 C02 D:QP41101 2.5 33.7 1.0 C04 D:QP41101 2.5 36.9 1.0 CB D:LEU788 2.9 36.9 1.0 C D:LEU788 3.0 37.0 1.0 O D:LEU788 3.2 35.8 1.0 N D:ILE789 3.2 35.1 1.0 CG D:MET790 3.5 38.8 1.0 CA D:LEU788 3.5 38.6 1.0 C D:ILE789 3.5 34.1 1.0 CA D:ILE789 3.7 34.1 1.0 N D:MET790 3.8 28.6 1.0 C01 D:QP41101 3.8 31.9 1.0 C05 D:QP41101 3.8 32.4 1.0 CD1 D:LEU777 3.8 35.8 1.0 CE D:MET790 3.9 35.6 1.0 O D:ILE789 3.9 32.7 1.0 CB D:MET790 4.2 35.3 1.0 CG D:LEU788 4.2 35.8 1.0 CB D:LYS745 4.3 32.9 1.0 SD D:MET790 4.3 50.2 1.0 CD1 D:LEU788 4.3 36.1 1.0 C06 D:QP41101 4.3 37.1 1.0 N D:LYS745 4.4 31.8 1.0 O D:ALA743 4.5 32.4 1.0 CA D:MET790 4.6 34.3 1.0 N D:LEU788 4.6 39.8 1.0 CA D:LYS745 4.9 35.0 1.0

D.E.Heppner, M.Gunther, F.Wittlinger, S.A.Laufer, M.J.Eck. Structural Basis For Egfr Mutant Inhibition By Trisubstituted Imidazole Inhibitors. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32243152
DOI: 10.1021/ACS.JMEDCHEM.0C00200