Chlorine in PDB 6v6o: Egfr(T790M/V948R) in Complex with LN2380

Enzymatic activity of Egfr(T790M/V948R) in Complex with LN2380

All present enzymatic activity of Egfr(T790M/V948R) in Complex with LN2380:
2.7.10.1;

Protein crystallography data

The structure of Egfr(T790M/V948R) in Complex with LN2380, PDB code: 6v6o 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) 69.83 / 2.10
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 71.550, 102.360, 173.569, 90.00, 101.30, 90.00
R / Rfree (%) 19.5 / 22.1

Other elements in 6v6o:

The structure of Egfr(T790M/V948R) in Complex with LN2380 also contains other interesting chemical elements:

Fluorine (F) 8 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Egfr(T790M/V948R) in Complex with LN2380 (pdb code 6v6o). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Egfr(T790M/V948R) in Complex with LN2380, PDB code: 6v6o:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 6v6o

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Chlorine binding site 1 out of 8 in the Egfr(T790M/V948R) in Complex with LN2380


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 LN2380 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1201

b:40.2
occ:1.00
 NZ D:LYS745 3.1 35.3 1.0
N D:PHE723 3.2 42.6 1.0
CA D:GLY721 3.4 37.3 1.0
CB D:PHE723 3.4 35.3 1.0
NH2 D:ARG841 3.4 37.2 1.0
C D:GLY721 3.5 39.2 1.0
N D:ALA722 3.5 35.8 1.0
CE D:LYS745 3.7 25.7 1.0
CA D:PHE723 3.8 38.4 1.0
N D:GLY724 3.8 34.0 1.0
CD2 D:PHE723 3.9 39.4 1.0
N D:GLY721 3.9 43.4 1.0
OD2 D:ASP855 3.9 26.4 1.0
CG D:PHE723 3.9 41.4 1.0
O D:GLY724 4.1 39.4 1.0
NH1 D:ARG841 4.2 32.6 1.0
C D:PHE723 4.2 34.8 1.0
CZ D:ARG841 4.2 40.6 1.0
C D:ALA722 4.3 46.2 1.0
C19 D:QQM1202 4.3 33.6 1.0
O D:GLY721 4.3 43.0 1.0
C20 D:QQM1202 4.4 40.7 1.0
CA D:ALA722 4.4 38.1 1.0
C18 D:QQM1202 4.5 22.1 1.0
CD D:LYS745 4.6 33.5 1.0
O03 D:QQM1202 4.6 32.9 1.0
C D:GLY724 4.8 35.5 1.0
CG D:ASP855 4.9 27.7 1.0
CA D:GLY724 4.9 30.9 1.0
C D:SER720 4.9 44.9 1.0
CE2 D:PHE723 4.9 38.7 1.0
CD1 D:PHE723 4.9 37.7 1.0
N05 D:QQM1202 5.0 30.9 1.0

Chlorine binding site 2 out of 8 in 6v6o

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Chlorine binding site 2 out of 8 in the Egfr(T790M/V948R) in Complex with LN2380


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 LN2380 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1201

b:45.4
occ:1.00
 NZ A:LYS745 3.1 32.2 1.0
N A:PHE723 3.5 42.6 1.0
CB A:PHE723 3.5 35.5 1.0
CE A:LYS745 3.6 29.7 1.0
O03 A:QQM1202 3.7 42.6 1.0
CA A:GLY721 3.8 36.9 1.0
N A:GLY724 3.9 38.2 1.0
CA A:PHE723 3.9 40.3 1.0
C A:GLY721 4.0 39.6 1.0
O A:GLY724 4.0 33.4 1.0
N A:ALA722 4.0 38.2 1.0
CG A:PHE723 4.1 43.2 1.0
CD2 A:PHE723 4.1 42.4 1.0
O A:HOH1311 4.1 38.1 1.0
N A:GLY721 4.2 31.2 1.0
OD2 A:ASP855 4.2 31.3 1.0
C A:PHE723 4.3 36.6 1.0
C18 A:QQM1202 4.4 21.7 1.0
C20 A:QQM1202 4.5 31.5 1.0
CD A:LYS745 4.6 32.4 1.0
C A:ALA722 4.6 40.4 1.0
O A:GLY721 4.6 37.8 1.0
C19 A:QQM1202 4.7 34.9 1.0
C A:GLY724 4.7 28.2 1.0
CA A:ALA722 4.9 43.0 1.0
O A:HOH1396 4.9 43.4 1.0
CA A:GLY724 4.9 31.3 1.0
N05 A:QQM1202 4.9 29.7 1.0

Chlorine binding site 3 out of 8 in 6v6o

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Chlorine binding site 3 out of 8 in the Egfr(T790M/V948R) in Complex with LN2380


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 LN2380 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1201

b:31.4
occ:1.00
 O B:HOH1350 2.9 41.1 1.0
NZ B:LYS745 3.0 23.9 1.0
N B:PHE723 3.3 25.2 1.0
CB B:PHE723 3.3 20.9 1.0
NH1 B:ARG841 3.3 34.6 1.0
CA B:GLY721 3.5 38.1 1.0
CE B:LYS745 3.6 28.2 1.0
C B:GLY721 3.6 33.5 1.0
CA B:PHE723 3.7 27.9 1.0
N B:ALA722 3.8 27.4 1.0
OD2 B:ASP855 3.8 20.6 1.0
N B:GLY721 3.8 38.3 1.0
N B:GLY724 3.8 19.4 1.0
CD2 B:PHE723 3.9 26.1 1.0
CG B:PHE723 3.9 21.0 1.0
O B:GLY724 4.1 29.1 1.0
NH2 B:ARG841 4.1 30.7 1.0
C B:PHE723 4.2 25.5 1.0
CZ B:ARG841 4.2 39.0 1.0
O B:GLY721 4.3 29.4 1.0
C19 B:QQM1202 4.3 33.2 1.0
C B:ALA722 4.4 31.6 1.0
C18 B:QQM1202 4.4 17.7 1.0
C20 B:QQM1202 4.5 33.7 1.0
CD B:LYS745 4.6 26.2 1.0
O03 B:QQM1202 4.6 33.9 1.0
CA B:ALA722 4.6 32.2 1.0
CG B:ASP855 4.7 18.8 1.0
C B:GLY724 4.8 25.8 1.0
N05 B:QQM1202 4.8 17.6 1.0
C B:SER720 4.9 35.6 1.0
CA B:GLY724 4.9 24.8 1.0
CE2 B:PHE723 5.0 24.2 1.0

Chlorine binding site 4 out of 8 in 6v6o

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Chlorine binding site 4 out of 8 in the Egfr(T790M/V948R) in Complex with LN2380


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 LN2380 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1201

b:28.8
occ:1.00
 NZ C:LYS745 2.9 24.2 1.0
N C:PHE723 3.3 24.9 1.0
CA C:GLY721 3.3 27.3 1.0
CE C:LYS745 3.4 27.0 1.0
CB C:PHE723 3.4 25.9 1.0
C C:GLY721 3.5 28.4 1.0
N C:GLY721 3.6 28.1 1.0
N C:ALA722 3.7 35.3 1.0
N C:GLY724 3.7 24.8 1.0
CA C:PHE723 3.8 27.2 1.0
OD2 C:ASP855 3.9 28.6 1.0
C19 C:QQM1202 4.0 31.4 1.0
O C:GLY724 4.0 22.5 1.0
CD2 C:PHE723 4.0 33.6 1.0
CG C:PHE723 4.0 31.2 1.0
O C:GLY721 4.1 23.2 1.0
C20 C:QQM1202 4.1 34.8 1.0
C C:PHE723 4.1 26.4 1.0
CD C:LYS745 4.3 25.3 1.0
C C:ALA722 4.4 29.6 1.0
C18 C:QQM1202 4.5 16.4 1.0
CA C:ALA722 4.6 30.5 1.0
O03 C:QQM1202 4.6 31.9 1.0
C C:GLY724 4.7 20.9 1.0
C C:SER720 4.7 26.4 1.0
CA C:GLY724 4.7 25.7 1.0
CG C:ASP855 4.8 26.8 1.0
N05 C:QQM1202 4.9 25.9 1.0

Chlorine binding site 5 out of 8 in 6v6o

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Chlorine binding site 5 out of 8 in the Egfr(T790M/V948R) in Complex with LN2380


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Egfr(T790M/V948R) in Complex with LN2380 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl1201

b:35.7
occ:1.00
 NZ E:LYS745 3.0 27.9 1.0
O E:HOH1454 3.1 52.2 1.0
CE E:LYS745 3.3 28.9 1.0
CA E:GLY721 3.4 31.6 1.0
N E:PHE723 3.4 33.6 1.0
C E:GLY721 3.6 35.0 1.0
CB E:PHE723 3.7 32.9 1.0
N E:GLY721 3.7 25.9 1.0
N E:GLY724 3.8 32.5 1.0
N E:ALA722 3.8 32.8 1.0
CA E:PHE723 3.9 39.6 1.0
O E:GLY724 4.0 26.6 1.0
CD2 E:PHE723 4.1 45.0 1.0
OD2 E:ASP855 4.2 30.9 1.0
CD E:LYS745 4.2 28.2 1.0
C E:PHE723 4.2 37.1 1.0
O E:GLY721 4.2 39.2 1.0
CG E:PHE723 4.4 41.5 1.0
O E:HOH1358 4.5 34.6 1.0
C18 E:QQM1202 4.5 25.7 1.0
C E:ALA722 4.5 33.8 1.0
C E:GLY724 4.6 25.0 1.0
O03 E:QQM1202 4.6 33.4 1.0
O E:HOH1410 4.7 39.1 1.0
CA E:GLY724 4.7 29.2 1.0
CA E:ALA722 4.7 35.0 1.0
C19 E:QQM1202 4.8 31.5 1.0
C E:SER720 4.8 30.4 1.0
C20 E:QQM1202 4.8 34.8 1.0
N05 E:QQM1202 5.0 22.9 1.0

Chlorine binding site 6 out of 8 in 6v6o

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Chlorine binding site 6 out of 8 in the Egfr(T790M/V948R) in Complex with LN2380


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Egfr(T790M/V948R) in Complex with LN2380 within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl1201

b:65.7
occ:1.00
 O F:HOH1432 2.7 52.5 1.0
N F:PHE723 3.2 66.4 1.0
NZ F:LYS745 3.2 40.5 1.0
CE F:LYS745 3.3 35.1 1.0
CB F:PHE723 3.4 66.7 1.0
N F:GLY724 3.5 55.2 1.0
CA F:GLY721 3.6 58.0 1.0
CA F:PHE723 3.6 65.3 1.0
C F:GLY721 3.7 58.9 1.0
N F:ALA722 3.8 60.8 1.0
O F:GLY724 3.9 44.7 1.0
C F:PHE723 3.9 61.3 1.0
CG F:PHE723 4.0 74.1 1.0
CD2 F:PHE723 4.0 68.4 1.0
N F:GLY721 4.0 53.9 1.0
CD F:LYS745 4.1 32.9 1.0
O F:GLY721 4.3 58.9 1.0
C F:ALA722 4.3 68.5 1.0
OD2 F:ASP855 4.4 43.4 1.0
C F:GLY724 4.4 44.3 1.0
CA F:GLY724 4.5 49.6 1.0
C18 F:QQM1202 4.6 28.8 1.0
CA F:ALA722 4.7 66.0 1.0
C20 F:QQM1202 4.8 37.4 1.0
CG F:LYS745 4.8 26.8 1.0
N05 F:QQM1202 4.8 29.6 1.0
C19 F:QQM1202 4.9 33.1 1.0
O F:PHE723 5.0 55.7 1.0

Chlorine binding site 7 out of 8 in 6v6o

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Chlorine binding site 7 out of 8 in the Egfr(T790M/V948R) in Complex with LN2380


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Egfr(T790M/V948R) in Complex with LN2380 within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl1302

b:65.5
occ:1.00
 N G:PHE723 3.2 62.1 1.0
CA G:GLY721 3.4 60.0 1.0
N G:GLY724 3.4 48.1 1.0
N G:ALA722 3.4 64.7 1.0
C G:GLY721 3.6 60.6 1.0
CB G:PHE723 3.7 63.3 1.0
NZ G:LYS745 3.7 41.8 1.0
CA G:PHE723 3.8 59.6 1.0
O G:GLY724 3.9 44.0 1.0
C G:PHE723 4.0 50.4 1.0
N G:GLY721 4.1 59.0 1.0
CD1 G:PHE723 4.1 77.0 1.0
C G:ALA722 4.2 60.4 1.0
CA G:ALA722 4.4 66.5 1.0
CA G:GLY724 4.4 47.1 1.0
CG G:PHE723 4.4 71.0 1.0
C G:GLY724 4.4 41.4 1.0
O G:GLY721 4.4 66.3 1.0
CD G:LYS745 4.5 28.5 1.0
CE G:LYS745 4.7 35.6 1.0
OD1 G:ASP855 4.9 48.5 1.0
OD2 G:ASP855 4.9 46.3 1.0

Chlorine binding site 8 out of 8 in 6v6o

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Chlorine binding site 8 out of 8 in the Egfr(T790M/V948R) in Complex with LN2380


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Egfr(T790M/V948R) in Complex with LN2380 within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl1201

b:56.2
occ:1.00
 NZ H:LYS745 3.0 31.5 1.0
O H:HOH1452 3.2 49.1 1.0
CA H:GLY721 3.3 32.8 1.0
CE H:LYS745 3.3 27.2 1.0
N H:PHE723 3.5 32.4 1.0
C H:GLY721 3.6 40.1 1.0
N H:GLY721 3.7 27.7 1.0
CB H:PHE723 3.7 51.0 1.0
N H:GLY724 3.8 30.0 1.0
N H:ALA722 3.8 39.8 1.0
O H:GLY724 3.9 21.3 1.0
CD2 H:PHE723 3.9 59.7 1.0
CA H:PHE723 4.0 43.3 1.0
CD H:LYS745 4.1 23.6 1.0
O H:HOH1321 4.1 43.6 1.0
OD2 H:ASP855 4.2 41.0 1.0
O H:GLY721 4.2 38.2 1.0
C H:PHE723 4.2 38.8 1.0
CG H:PHE723 4.2 58.6 1.0
C H:GLY724 4.5 24.1 1.0
C H:ALA722 4.6 37.8 1.0
CA H:GLY724 4.7 29.5 1.0
C H:SER720 4.7 26.2 1.0
CA H:ALA722 4.7 39.0 1.0
CG H:LYS745 5.0 22.0 1.0

Reference:

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
Page generated: Sat Dec 12 14:14:05 2020

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