Fluorine in PDB 6v5n: Egfr(T790M/V948R) in Complex with LN2084

All present enzymatic activity of Egfr(T790M/V948R) in Complex with LN2084:
2.7.10.1;

The structure of Egfr(T790M/V948R) in Complex with LN2084, PDB code: 6v5n 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)	52.16 / 2.40
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	71.100, 102.120, 87.380, 90.00, 102.55, 90.00
R / Rfree (%)	19.2 / 24.4

The structure of Egfr(T790M/V948R) in Complex with LN2084 also contains other interesting chemical elements:

Chlorine

(Cl)

4 atoms

The binding sites of Fluorine atom in the Egfr(T790M/V948R) in Complex with LN2084 (pdb code 6v5n). 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 LN2084, PDB code: 6v5n:
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 LN2084


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 LN2084 within 5.0Å range: probe atom residue distance (Å) B Occ D:F1101 b:43.8 occ:0.94 F07 D:QP71101 0.0 43.8 0.9 C03 D:QP71101 1.3 37.4 0.9 C02 D:QP71101 2.4 38.3 0.9 C04 D:QP71101 2.4 41.5 0.9 CB D:LEU788 3.0 41.5 1.0 C D:LEU788 3.4 35.5 1.0 CG D:MET790 3.4 44.1 1.0 N D:ILE789 3.5 34.3 1.0 CE D:MET790 3.6 43.0 1.0 C D:ILE789 3.6 32.8 1.0 N D:MET790 3.6 35.1 1.0 O D:LEU788 3.6 40.7 1.0 CD1 D:LEU777 3.6 36.3 1.0 CB D:MET790 3.7 35.7 1.0 C05 D:QP71101 3.7 43.2 0.9 C01 D:QP71101 3.7 41.4 0.9 CA D:LEU788 3.8 39.1 1.0 O D:ILE789 3.9 33.3 1.0 CA D:ILE789 4.0 35.5 1.0 SD D:MET790 4.0 56.3 1.0 CG D:LEU788 4.2 39.9 1.0 CA D:MET790 4.2 36.5 1.0 CD1 D:LEU788 4.3 43.1 1.0 C06 D:QP71101 4.3 47.4 0.9 CB D:LYS745 4.5 42.2 1.0 N D:LYS745 4.8 35.7 1.0 O D:ALA743 4.8 34.3 1.0 N D:LEU788 5.0 44.5 1.0

Fluorine binding site 2 out of 4 in the Egfr(T790M/V948R) in Complex with LN2084


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 LN2084 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:45.1 occ:0.94 F07 A:QP71101 0.0 45.1 0.9 C03 A:QP71101 1.3 41.4 0.9 C02 A:QP71101 2.4 38.6 0.9 C04 A:QP71101 2.4 38.3 0.9 CG A:MET790 3.1 39.9 1.0 O A:LEU788 3.5 42.3 1.0 C A:LEU788 3.5 36.5 1.0 CB A:LEU788 3.6 35.5 1.0 C A:ILE789 3.7 36.7 1.0 CB A:MET790 3.7 40.8 1.0 N A:MET790 3.7 37.1 1.0 N A:ILE789 3.7 35.0 1.0 SD A:MET790 3.7 58.9 1.0 C05 A:QP71101 3.7 43.1 0.9 C01 A:QP71101 3.8 42.8 0.9 CD1 A:LEU777 3.9 35.9 1.0 CA A:ILE789 4.0 36.0 1.0 O A:ILE789 4.0 37.6 1.0 CE A:MET790 4.0 42.1 1.0 CA A:LEU788 4.2 39.2 1.0 C06 A:QP71101 4.3 44.9 0.9 CA A:MET790 4.3 42.2 1.0 CB A:LYS745 4.4 41.2 1.0 O A:ALA743 4.7 34.9 1.0 CD1 A:LEU788 4.7 36.9 1.0 N A:LYS745 4.8 37.1 1.0 CG A:LEU788 4.8 36.9 1.0

Fluorine binding site 3 out of 4 in the Egfr(T790M/V948R) in Complex with LN2084


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 LN2084 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1101 b:41.7 occ:0.92 F07 B:QP71101 0.0 41.7 0.9 C03 B:QP71101 1.4 41.7 0.9 C04 B:QP71101 2.5 37.6 0.9 C02 B:QP71101 2.6 38.8 0.9 C B:LEU788 3.0 37.8 1.0 N B:ILE789 3.1 33.8 1.0 CB B:LEU788 3.2 35.9 1.0 O B:LEU788 3.2 37.1 1.0 CG B:MET790 3.3 41.1 1.0 C B:ILE789 3.3 33.4 1.0 CA B:ILE789 3.5 36.9 1.0 N B:MET790 3.5 38.3 1.0 O B:ILE789 3.7 33.4 1.0 CD1 B:LEU777 3.7 25.7 1.0 CA B:LEU788 3.7 35.6 1.0 CB B:MET790 3.7 38.6 1.0 C05 B:QP71101 3.9 35.6 0.9 C01 B:QP71101 4.0 46.1 0.9 SD B:MET790 4.2 61.1 1.0 O B:ALA743 4.2 38.4 1.0 CE B:MET790 4.2 40.5 1.0 CA B:MET790 4.2 34.3 1.0 C06 B:QP71101 4.4 44.4 0.9 CG B:LEU788 4.5 43.2 1.0 N B:LYS745 4.5 36.0 1.0 CD1 B:LEU788 4.6 38.1 1.0 CB B:LYS745 4.7 37.7 1.0 N B:LEU788 4.8 35.7 1.0 C B:ALA743 5.0 36.2 1.0

Fluorine binding site 4 out of 4 in the Egfr(T790M/V948R) in Complex with LN2084


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 LN2084 within 5.0Å range: probe atom residue distance (Å) B Occ C:F1101 b:42.9 occ:0.93 F07 C:QP71101 0.0 42.9 0.9 C03 C:QP71101 1.4 41.0 0.9 C04 C:QP71101 2.5 38.7 0.9 C02 C:QP71101 2.5 40.6 0.9 CB C:LEU788 3.1 42.1 1.0 C C:LEU788 3.2 35.2 1.0 CG C:MET790 3.3 38.2 1.0 N C:ILE789 3.3 33.3 1.0 C C:ILE789 3.4 38.9 1.0 O C:LEU788 3.4 35.5 1.0 CD1 C:LEU777 3.5 27.2 1.0 CB C:MET790 3.6 37.1 1.0 N C:MET790 3.6 36.7 1.0 O C:ILE789 3.7 37.9 1.0 CA C:ILE789 3.7 34.9 1.0 CA C:LEU788 3.8 35.7 1.0 CE C:MET790 3.8 39.3 1.0 C05 C:QP71101 3.8 44.7 0.9 C01 C:QP71101 3.9 43.9 0.9 SD C:MET790 4.1 63.5 1.0 CA C:MET790 4.2 34.7 1.0 C06 C:QP71101 4.4 44.9 0.9 CG C:LEU788 4.4 41.4 1.0 O C:ALA743 4.5 40.9 1.0 CD1 C:LEU788 4.6 39.9 1.0 CB C:LYS745 4.8 47.1 1.0 N C:LYS745 4.8 41.9 1.0 CG C:LEU777 4.9 27.7 1.0 N C:LEU788 5.0 43.6 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