Chlorine 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:

Fluorine

(F)

4 atoms

The binding sites of Chlorine atom in the Egfr(T790M/V948R) in Complex with LN2725 (pdb code 6v5p). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Egfr(T790M/V948R) in Complex with LN2725, PDB code: 6v5p:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Egfr(T790M/V948R) in Complex with LN2725


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Egfr(T790M/V948R) in Complex with LN2725 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1102 b:52.0 occ:1.00 NZ A:LYS745 3.1 45.0 1.0 NH2 A:ARG841 3.2 42.2 1.0 CA A:GLY721 3.3 39.6 1.0 N A:PHE723 3.4 42.4 1.0 C A:GLY721 3.4 43.2 1.0 NH1 A:ARG841 3.5 45.3 1.0 N A:ALA722 3.6 39.1 1.0 CB A:PHE723 3.7 39.7 1.0 CE A:LYS745 3.8 45.8 1.0 CZ A:ARG841 3.8 44.7 1.0 N A:GLY721 3.8 46.7 1.0 OD2 A:ASP855 3.9 38.6 1.0 CA A:PHE723 4.0 44.5 1.0 N A:GLY724 4.0 45.4 1.0 CD2 A:PHE723 4.0 46.1 1.0 O A:GLY721 4.0 42.6 1.0 C13 A:QP41101 4.2 45.6 1.0 O A:GLY724 4.2 41.2 1.0 CG A:PHE723 4.2 46.6 1.0 C A:PHE723 4.3 49.4 1.0 C A:ALA722 4.4 45.0 1.0 CA A:ALA722 4.5 49.5 1.0 C14 A:QP41101 4.7 51.3 1.0 CG A:ASP855 4.8 39.1 1.0 C A:SER720 4.8 48.5 1.0 CD A:LYS745 4.9 42.7 1.0 C A:GLY724 4.9 44.7 1.0

Chlorine binding site 2 out of 3 in the Egfr(T790M/V948R) in Complex with LN2725


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Egfr(T790M/V948R) in Complex with LN2725 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1102 b:53.1 occ:1.00 NZ B:LYS745 3.1 46.7 1.0 CA B:GLY721 3.1 46.8 1.0 N B:PHE723 3.3 49.5 1.0 N B:GLY721 3.4 47.8 1.0 C B:GLY721 3.4 44.8 1.0 N B:GLY724 3.5 48.9 1.0 N B:ALA722 3.7 37.7 1.0 CB B:PHE723 3.8 50.1 1.0 O B:GLY724 3.9 35.9 1.0 CE B:LYS745 3.9 42.1 1.0 CA B:PHE723 3.9 54.3 1.0 O B:GLY721 4.0 45.2 1.0 C14 B:QP41101 4.0 45.9 1.0 CD2 B:PHE723 4.1 54.6 1.0 CD B:LYS745 4.1 37.6 1.0 C B:PHE723 4.1 51.1 1.0 OD2 B:ASP855 4.2 49.9 1.0 C B:SER720 4.4 41.9 1.0 C B:ALA722 4.4 46.4 1.0 CG B:PHE723 4.4 59.0 1.0 C B:GLY724 4.5 39.9 1.0 CA B:GLY724 4.5 42.9 1.0 CA B:ALA722 4.6 49.2 1.0 C13 B:QP41101 4.8 45.2 1.0

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Egfr(T790M/V948R) in Complex with LN2725 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl1102 b:49.4 occ:1.00 NZ D:LYS745 3.0 44.3 1.0 N D:PHE723 3.2 40.8 1.0 CB D:PHE723 3.4 45.3 1.0 CA D:GLY721 3.6 40.2 1.0 C D:GLY721 3.6 44.5 1.0 N D:ALA722 3.6 45.8 1.0 CA D:PHE723 3.7 41.0 1.0 CE D:LYS745 3.8 36.9 1.0 N D:GLY724 3.9 38.6 1.0 O16 D:QP41101 3.9 42.9 1.0 CD2 D:PHE723 4.0 57.8 1.0 C14 D:QP41101 4.0 44.5 1.0 O D:GLY724 4.1 38.1 1.0 C D:PHE723 4.2 40.8 1.0 O D:GLY721 4.2 44.7 1.0 CG D:PHE723 4.2 50.9 1.0 N D:GLY721 4.2 37.7 1.0 OD2 D:ASP855 4.2 47.8 1.0 C D:ALA722 4.2 44.8 1.0 O D:HOH1277 4.5 43.7 1.0 CA D:ALA722 4.5 48.2 1.0 O D:HOH1237 4.5 52.0 1.0 C15 D:QP41101 4.6 39.5 1.0 C17 D:QP41101 4.6 42.1 1.0 C D:GLY724 4.9 33.1 1.0 CA D:GLY724 5.0 37.1 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