Chlorine 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:

Fluorine

(F)

4 atoms

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


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 LN2084 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl1102 b:63.3 occ:1.00 O D:HOH1259 3.1 47.4 1.0 NZ D:LYS745 3.2 53.4 1.0 N D:PHE723 3.3 47.0 1.0 CA D:GLY721 3.4 45.8 1.0 CB D:PHE723 3.6 49.5 1.0 C15 D:QP71101 3.6 53.1 0.9 C D:GLY721 3.6 46.7 1.0 O16 D:QP71101 3.7 49.9 0.9 N D:ALA722 3.7 48.0 1.0 N D:GLY724 3.8 44.7 1.0 CE D:LYS745 3.8 45.6 1.0 O D:GLY724 3.8 45.0 1.0 CA D:PHE723 3.9 51.5 1.0 CD1 D:PHE723 3.9 59.4 1.0 N D:GLY721 4.0 43.8 1.0 C D:PHE723 4.2 45.9 1.0 CG D:PHE723 4.2 53.8 1.0 O D:GLY721 4.3 50.2 1.0 OD2 D:ASP855 4.4 59.8 1.0 C D:ALA722 4.4 48.4 1.0 CA D:ALA722 4.6 49.3 1.0 C D:GLY724 4.7 40.6 1.0 O D:HOH1220 4.8 54.0 1.0 CA D:GLY724 4.8 42.5 1.0

Chlorine 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 Chlorine with other atoms in the Cl binding site number 2 of Egfr(T790M/V948R) in Complex with LN2084 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1102 b:61.3 occ:1.00 O16 A:QP71101 3.1 44.0 0.9 CA A:GLY721 3.2 43.3 1.0 C14 A:QP71101 3.3 48.4 0.9 NZ A:LYS745 3.3 51.1 1.0 N A:PHE723 3.4 52.2 1.0 CE A:LYS745 3.4 49.8 1.0 C A:GLY721 3.4 52.3 1.0 C15 A:QP71101 3.6 50.5 0.9 N A:ALA722 3.6 53.1 1.0 CB A:PHE723 3.8 49.0 1.0 N A:GLY724 3.8 47.2 1.0 O A:GLY724 3.8 48.8 1.0 N A:GLY721 3.9 49.4 1.0 CA A:PHE723 3.9 47.6 1.0 O A:GLY721 4.1 53.3 1.0 C A:PHE723 4.1 48.5 1.0 C13 A:QP71101 4.3 46.0 0.9 CD2 A:PHE723 4.3 48.9 1.0 C A:ALA722 4.3 51.7 1.0 CG A:PHE723 4.4 50.6 1.0 O A:HOH1201 4.4 41.6 1.0 OD2 A:ASP855 4.4 49.7 1.0 CA A:ALA722 4.5 49.1 1.0 C A:GLY724 4.6 46.6 1.0 C A:SER720 4.8 52.0 1.0 CA A:GLY724 4.8 48.9 1.0 CD A:LYS745 4.9 46.3 1.0 N12 A:QP71101 5.0 48.3 0.9

Chlorine 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 Chlorine with other atoms in the Cl binding site number 3 of Egfr(T790M/V948R) in Complex with LN2084 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1102 b:63.0 occ:1.00 CA B:GLY721 3.2 46.6 1.0 NZ B:LYS745 3.4 51.3 1.0 N B:GLY721 3.6 48.6 1.0 N B:PHE723 3.7 52.5 1.0 C B:GLY721 3.8 48.3 1.0 O B:HOH1254 3.8 51.2 1.0 CB B:PHE723 3.8 51.3 1.0 O16 B:QP71101 3.9 53.3 0.9 O B:GLY724 3.9 44.5 1.0 N B:GLY724 3.9 45.4 1.0 CD B:LYS745 4.0 46.6 1.0 N B:ALA722 4.0 47.3 1.0 C13 B:QP71101 4.0 47.6 0.9 CA B:PHE723 4.1 53.4 1.0 OD2 B:ASP855 4.1 51.8 1.0 C B:SER720 4.2 47.7 1.0 CE B:LYS745 4.2 48.3 1.0 CD2 B:PHE723 4.3 48.3 1.0 C B:PHE723 4.3 50.0 1.0 CG B:PHE723 4.5 53.7 1.0 O B:GLY721 4.5 51.3 1.0 N12 B:QP71101 4.5 47.0 0.9 O B:SER720 4.6 49.5 1.0 C B:GLY724 4.6 40.8 1.0 C11 B:QP71101 4.7 47.4 0.9 C B:ALA722 4.8 48.8 1.0 CA B:GLY724 4.9 46.5 1.0 O B:HOH1257 4.9 45.0 1.0 CG2 B:VAL726 4.9 35.3 1.0 C14 B:QP71101 4.9 48.5 0.9 C15 B:QP71101 5.0 45.1 0.9 CA B:SER720 5.0 42.4 1.0 CA B:ALA722 5.0 50.4 1.0

Chlorine 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 Chlorine with other atoms in the Cl binding site number 4 of Egfr(T790M/V948R) in Complex with LN2084 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1102 b:82.2 occ:1.00 N C:ALA722 3.1 78.8 1.0 CA C:GLY721 3.2 75.2 1.0 N C:PHE723 3.4 79.9 1.0 C C:GLY721 3.5 79.3 1.0 O C:SER720 3.8 71.9 1.0 O C:HOH1210 3.8 55.3 1.0 CB C:PHE723 4.0 87.9 1.0 CA C:ALA722 4.1 83.2 1.0 C C:ALA722 4.2 82.4 1.0 N C:GLY721 4.2 68.1 1.0 N C:GLY724 4.2 72.8 1.0 CA C:PHE723 4.3 86.8 1.0 O C:GLY724 4.3 58.8 1.0 C C:SER720 4.4 69.3 1.0 CB C:ALA722 4.5 82.0 1.0 O C:GLY721 4.6 82.5 1.0 C C:PHE723 4.8 77.1 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