Chlorine in PDB 6v66: Egfr(T790M/V948R) in Complex with LN2899

All present enzymatic activity of Egfr(T790M/V948R) in Complex with LN2899:
2.7.10.1;

The structure of Egfr(T790M/V948R) in Complex with LN2899, PDB code: 6v66 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)	85.26 / 1.79
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	71.480, 102.448, 87.422, 90.00, 102.78, 90.00
R / Rfree (%)	18.5 / 22.6

The structure of Egfr(T790M/V948R) in Complex with LN2899 also contains other interesting chemical elements:

Fluorine

(F)

4 atoms

The binding sites of Chlorine atom in the Egfr(T790M/V948R) in Complex with LN2899 (pdb code 6v66). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Egfr(T790M/V948R) in Complex with LN2899, PDB code: 6v66:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Egfr(T790M/V948R) in Complex with LN2899


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 LN2899 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl1201 b:28.0 occ:1.00 NZ D:LYS745 3.0 27.0 1.0 N D:PHE723 3.2 28.2 1.0 NH2 D:ARG841 3.2 26.7 1.0 CA D:GLY721 3.4 32.9 1.0 CB D:PHE723 3.4 23.2 1.0 NH1 D:ARG841 3.4 26.0 1.0 CE D:LYS745 3.5 24.9 1.0 C D:GLY721 3.5 31.1 1.0 N D:ALA722 3.6 32.6 1.0 CA D:PHE723 3.7 28.1 1.0 CZ D:ARG841 3.8 30.9 1.0 C18 D:QP11203 3.8 28.1 1.0 CD2 D:PHE723 3.8 26.8 1.0 N D:GLY721 3.8 28.0 1.0 N D:GLY724 3.9 26.0 1.0 OD2 D:ASP855 3.9 26.2 1.0 CG D:PHE723 3.9 28.1 1.0 O D:GLY721 4.1 31.2 1.0 C D:PHE723 4.2 25.8 1.0 O D:GLY724 4.2 30.8 1.0 C D:ALA722 4.2 32.3 1.0 CA D:ALA722 4.5 33.8 1.0 S17 D:QP11203 4.6 29.1 1.0 CG D:ASP855 4.8 26.0 1.0 CE2 D:PHE723 4.9 23.1 1.0 C D:SER720 4.9 33.5 1.0 C D:GLY724 4.9 28.9 1.0 CD D:LYS745 4.9 26.0 1.0 CA D:GLY724 5.0 26.5 1.0

Chlorine binding site 2 out of 4 in the Egfr(T790M/V948R) in Complex with LN2899


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 LN2899 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1201 b:22.0 occ:1.00 N A:PHE723 3.2 17.6 1.0 CA A:GLY721 3.2 17.0 1.0 NZ A:LYS745 3.2 17.2 1.0 NH2 A:ARG841 3.3 25.6 1.0 C A:GLY721 3.3 17.4 1.0 N A:ALA722 3.5 17.9 1.0 NH1 A:ARG841 3.5 24.2 1.0 CB A:PHE723 3.6 21.9 1.0 N A:GLY721 3.7 14.9 1.0 CA A:PHE723 3.8 19.3 1.0 O A:HOH1310 3.8 28.1 1.0 CZ A:ARG841 3.8 26.0 1.0 O36 A:QP11202 3.8 19.5 1.0 CE A:LYS745 3.9 17.0 1.0 N A:GLY724 3.9 20.1 1.0 O A:GLY724 3.9 19.0 1.0 O A:GLY721 4.0 19.6 1.0 C37 A:QP11202 4.1 20.7 1.0 O A:HOH1445 4.1 36.9 1.0 C A:ALA722 4.2 19.5 1.0 O A:HOH1455 4.2 24.3 1.0 C A:PHE723 4.2 20.9 1.0 CG A:PHE723 4.3 23.0 1.0 CA A:ALA722 4.4 21.5 1.0 OD2 A:ASP855 4.4 21.9 1.0 CD2 A:PHE723 4.6 28.1 1.0 C A:GLY724 4.8 18.9 1.0 C A:SER720 4.8 18.9 1.0 CA A:GLY724 4.9 20.3 1.0

Chlorine binding site 3 out of 4 in the Egfr(T790M/V948R) in Complex with LN2899


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 LN2899 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1203 b:40.0 occ:1.00 NZ B:LYS745 3.0 34.5 1.0 CA B:GLY721 3.3 31.1 1.0 N B:PHE723 3.4 28.8 1.0 NH2 B:ARG841 3.5 38.3 1.0 C B:GLY721 3.6 30.1 1.0 NH1 B:ARG841 3.6 42.8 1.0 CE B:LYS745 3.6 27.6 1.0 N B:ALA722 3.7 27.7 1.0 CB B:PHE723 3.7 30.3 1.0 N B:GLY721 3.8 25.9 1.0 C18 B:QP11202 3.8 32.4 1.0 OD2 B:ASP855 3.9 36.2 1.0 CD2 B:PHE723 4.0 36.1 1.0 CZ B:ARG841 4.0 44.3 1.0 CA B:PHE723 4.0 29.8 1.0 N B:GLY724 4.0 27.1 1.0 CG B:PHE723 4.1 33.0 1.0 O B:GLY721 4.2 28.1 1.0 O B:GLY724 4.3 25.6 1.0 C B:PHE723 4.4 31.0 1.0 C B:ALA722 4.5 32.0 1.0 C B:SER720 4.6 27.2 1.0 CA B:ALA722 4.6 33.2 1.0 S17 B:QP11202 4.7 32.4 1.0 CD B:LYS745 4.7 22.2 1.0 O B:HOH1378 4.9 33.3 1.0 CG B:ASP855 4.9 31.0 1.0

Chlorine binding site 4 out of 4 in the Egfr(T790M/V948R) in Complex with LN2899


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Egfr(T790M/V948R) in Complex with LN2899 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1102 b:73.3 occ:1.00 NZ C:LYS745 2.8 52.4 1.0 CD1 C:PHE723 3.2 73.5 1.0 CA C:GLY721 3.2 62.2 1.0 N C:PHE723 3.3 65.5 1.0 CB C:PHE723 3.3 66.3 1.0 C37 C:QP11101 3.3 39.6 1.0 CE C:LYS745 3.4 47.0 1.0 C C:GLY721 3.5 65.8 1.0 N C:GLY721 3.6 56.3 1.0 CG C:PHE723 3.7 71.5 1.0 N C:ALA722 3.7 68.5 1.0 N C:GLY724 3.8 50.5 1.0 CA C:PHE723 3.8 65.1 1.0 O C:GLY724 3.9 42.9 1.0 OD2 C:ASP855 3.9 42.0 1.0 O36 C:QP11101 3.9 36.0 1.0 O C:GLY721 4.2 61.4 1.0 CE1 C:PHE723 4.3 73.4 1.0 C C:PHE723 4.3 57.0 1.0 C C:ALA722 4.4 67.2 1.0 CA C:ALA722 4.6 67.8 1.0 C C:GLY724 4.7 37.3 1.0 C C:SER720 4.7 56.0 1.0 CD C:LYS745 4.8 35.1 1.0 CA C:GLY724 4.9 44.1 1.0 C35 C:QP11101 4.9 34.4 1.0 CG C:ASP855 4.9 43.8 1.0 S17 C:QP11101 5.0 29.1 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