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Chlorine in PDB 6v6k: Egfr(T790M/V948R) in Complex with LN2057

Enzymatic activity of Egfr(T790M/V948R) in Complex with LN2057

All present enzymatic activity of Egfr(T790M/V948R) in Complex with LN2057:
2.7.10.1;

Protein crystallography data

The structure of Egfr(T790M/V948R) in Complex with LN2057, PDB code: 6v6k 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) 85.35 / 2.20
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 71.599, 102.455, 174.043, 90.00, 101.25, 90.00
R / Rfree (%) 21.4 / 23.9

Other elements in 6v6k:

The structure of Egfr(T790M/V948R) in Complex with LN2057 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 LN2057 (pdb code 6v6k). 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 LN2057, PDB code: 6v6k:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 6v6k

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Chlorine binding site 1 out of 8 in the Egfr(T790M/V948R) in Complex with LN2057


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 LN2057 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1201

b:43.9
occ:1.00
 NZ D:LYS745 3.0 34.2 1.0
N D:PHE723 3.3 36.8 1.0
NH2 D:ARG841 3.3 32.0 1.0
CA D:GLY721 3.4 36.2 1.0
CE D:LYS745 3.4 36.6 1.0
CB D:PHE723 3.5 37.8 1.0
NH1 D:ARG841 3.6 37.4 1.0
C D:GLY721 3.6 39.9 1.0
N D:ALA722 3.7 36.5 1.0
C18 D:QQJ1202 3.8 39.9 1.0
N D:GLY724 3.8 39.4 1.0
CA D:PHE723 3.8 37.0 1.0
CZ D:ARG841 3.9 38.0 1.0
N D:GLY721 4.0 35.7 1.0
O D:GLY724 4.0 32.1 1.0
OD2 D:ASP855 4.1 42.5 1.0
C D:PHE723 4.2 36.0 1.0
CD2 D:PHE723 4.2 44.3 1.0
CG D:PHE723 4.2 39.6 1.0
C D:ALA722 4.4 39.9 1.0
O D:GLY721 4.4 39.9 1.0
S17 D:QQJ1202 4.5 31.0 1.0
CA D:ALA722 4.6 40.3 1.0
C D:GLY724 4.7 32.4 1.0
O D:HOH1333 4.7 34.2 1.0
CA D:GLY724 4.8 35.4 1.0
CD D:LYS745 5.0 27.3 1.0

Chlorine binding site 2 out of 8 in 6v6k

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Chlorine binding site 2 out of 8 in the Egfr(T790M/V948R) in Complex with LN2057


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 LN2057 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1201

b:41.8
occ:1.00
 NZ A:LYS745 3.0 31.3 1.0
NH1 A:ARG841 3.2 43.7 1.0
CA A:GLY721 3.3 29.4 1.0
NH2 A:ARG841 3.4 26.9 1.0
N A:PHE723 3.4 29.7 1.0
OD2 A:ASP855 3.6 36.5 1.0
CB A:PHE723 3.6 33.3 1.0
C A:GLY721 3.6 34.0 1.0
CE A:LYS745 3.6 29.8 1.0
CD2 A:PHE723 3.7 36.2 1.0
N A:ALA722 3.7 26.3 1.0
CZ A:ARG841 3.7 38.3 1.0
CG A:PHE723 3.8 35.9 1.0
N A:GLY721 3.9 27.9 1.0
CA A:PHE723 4.0 31.8 1.0
N A:GLY724 4.2 32.2 1.0
O A:GLY721 4.3 34.1 1.0
S17 A:QQJ1202 4.3 28.1 1.0
C A:ALA722 4.4 29.8 1.0
CG A:ASP855 4.5 35.8 1.0
C A:PHE723 4.5 36.8 1.0
CE2 A:PHE723 4.6 41.8 1.0
CA A:ALA722 4.6 31.6 1.0
O A:GLY724 4.7 27.0 1.0
CD1 A:PHE723 4.8 39.4 1.0
CD A:LYS745 4.8 25.8 1.0
C A:SER720 4.8 27.5 1.0
OD1 A:ASP855 5.0 24.7 1.0

Chlorine binding site 3 out of 8 in 6v6k

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Chlorine binding site 3 out of 8 in the Egfr(T790M/V948R) in Complex with LN2057


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 LN2057 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1201

b:60.7
occ:1.00
 N B:PHE723 2.8 55.1 1.0
C18 B:QQJ1202 3.1 43.2 1.0
CB B:PHE723 3.2 52.7 1.0
CA B:GLY721 3.3 45.9 1.0
N B:ALA722 3.3 45.6 1.0
NZ B:LYS745 3.3 44.2 1.0
C B:GLY721 3.4 46.1 1.0
CD2 B:PHE723 3.4 56.4 1.0
CA B:PHE723 3.5 53.7 1.0
NH2 B:ARG841 3.5 44.4 1.0
CG B:PHE723 3.6 54.6 1.0
N B:GLY724 3.7 46.2 1.0
NH1 B:ARG841 3.8 43.8 1.0
OD2 B:ASP855 3.9 44.3 1.0
C B:ALA722 3.9 49.0 1.0
C B:PHE723 4.0 49.6 1.0
CE B:LYS745 4.1 38.9 1.0
CZ B:ARG841 4.1 47.9 1.0
CA B:ALA722 4.1 51.8 1.0
O B:GLY721 4.1 47.5 1.0
N B:GLY721 4.2 52.5 1.0
O B:GLY724 4.3 33.9 1.0
CE2 B:PHE723 4.5 55.6 1.0
CB B:ALA722 4.6 47.9 1.0
S17 B:QQJ1202 4.8 31.5 1.0
CD1 B:PHE723 4.8 52.3 1.0
CA B:GLY724 4.9 44.9 1.0
CG B:ASP855 4.9 39.1 1.0
C B:GLY724 5.0 38.5 1.0

Chlorine binding site 4 out of 8 in 6v6k

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Chlorine binding site 4 out of 8 in the Egfr(T790M/V948R) in Complex with LN2057


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 LN2057 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1201

b:40.0
occ:1.00
 NZ C:LYS745 3.0 36.0 1.0
NH2 C:ARG841 3.2 26.7 1.0
CA C:GLY721 3.3 29.6 1.0
CD2 C:PHE723 3.4 39.6 1.0
CE C:LYS745 3.4 33.7 1.0
NH1 C:ARG841 3.5 34.4 1.0
N C:PHE723 3.5 40.9 1.0
CB C:PHE723 3.5 34.4 1.0
C C:GLY721 3.7 35.9 1.0
N C:ALA722 3.7 36.6 1.0
CG C:PHE723 3.7 36.7 1.0
OD2 C:ASP855 3.8 32.2 1.0
CZ C:ARG841 3.8 34.6 1.0
N C:GLY721 3.9 32.5 1.0
CA C:PHE723 4.0 33.1 1.0
N C:GLY724 4.1 37.4 1.0
CE2 C:PHE723 4.3 39.2 1.0
S17 C:QQJ1202 4.4 27.3 1.0
O C:GLY721 4.5 39.6 1.0
O C:GLY724 4.5 28.6 1.0
C C:ALA722 4.5 37.2 1.0
C C:PHE723 4.6 39.9 1.0
CA C:ALA722 4.7 41.0 1.0
C C:SER720 4.7 33.4 1.0
CG C:ASP855 4.8 31.8 1.0
CD1 C:PHE723 4.8 38.9 1.0
CD C:LYS745 4.9 24.9 1.0
O C:HOH1389 5.0 34.2 1.0

Chlorine binding site 5 out of 8 in 6v6k

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Chlorine binding site 5 out of 8 in the Egfr(T790M/V948R) in Complex with LN2057


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 LN2057 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl1201

b:70.9
occ:1.00
 NZ E:LYS745 2.8 46.0 1.0
CA E:GLY721 2.9 61.9 1.0
N E:ALA722 3.3 68.2 1.0
C E:GLY721 3.4 66.5 1.0
CE E:LYS745 3.4 46.5 1.0
N E:PHE723 3.5 72.6 1.0
NH1 E:ARG841 3.7 49.4 1.0
N E:GLY721 3.7 60.6 1.0
OD2 E:ASP855 3.8 48.3 1.0
CD2 E:PHE723 3.9 66.9 1.0
N E:GLY724 4.0 62.8 1.0
CB E:PHE723 4.0 70.7 1.0
O E:GLY724 4.1 47.3 1.0
CA E:PHE723 4.2 72.2 1.0
NH2 E:ARG841 4.3 49.9 1.0
CG E:PHE723 4.3 69.1 1.0
O E:GLY721 4.3 60.2 1.0
CZ E:ARG841 4.4 52.6 1.0
C E:ALA722 4.5 66.9 1.0
CA E:ALA722 4.5 68.2 1.0
C E:PHE723 4.6 63.0 1.0
S17 E:QQJ1202 4.8 46.5 1.0
CG E:ASP855 4.8 43.9 1.0
CE2 E:PHE723 4.8 69.2 1.0
O E:HOH1308 4.8 50.6 1.0
CD E:LYS745 4.9 41.5 1.0
C E:GLY724 4.9 43.1 1.0
C E:SER720 5.0 61.8 1.0

Chlorine binding site 6 out of 8 in 6v6k

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Chlorine binding site 6 out of 8 in the Egfr(T790M/V948R) in Complex with LN2057


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 LN2057 within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl1201

b:41.0
occ:1.00
 NZ F:LYS745 2.9 28.9 1.0
CA F:GLY721 3.2 37.6 1.0
N F:PHE723 3.3 31.6 1.0
C F:GLY721 3.4 33.2 1.0
NH1 F:ARG841 3.4 36.4 1.0
NH2 F:ARG841 3.4 33.4 1.0
CE F:LYS745 3.5 30.4 1.0
N F:ALA722 3.5 41.2 1.0
CB F:PHE723 3.6 30.6 1.0
N F:GLY721 3.7 38.9 1.0
CD2 F:PHE723 3.8 39.3 1.0
CZ F:ARG841 3.8 35.4 1.0
OD2 F:ASP855 3.9 27.3 1.0
CA F:PHE723 3.9 32.0 1.0
N F:GLY724 3.9 31.3 1.0
O F:GLY721 4.0 35.7 1.0
CG F:PHE723 4.0 37.1 1.0
O F:GLY724 4.1 27.8 1.0
C F:PHE723 4.3 34.3 1.0
C F:ALA722 4.3 40.9 1.0
S17 F:QQJ1202 4.4 29.1 1.0
CA F:ALA722 4.5 40.9 1.0
C F:SER720 4.6 36.6 1.0
CD F:LYS745 4.7 33.9 1.0
CG F:ASP855 4.7 30.7 1.0
CE2 F:PHE723 4.8 34.7 1.0
C F:GLY724 4.9 27.3 1.0
CA F:GLY724 5.0 33.1 1.0

Chlorine binding site 7 out of 8 in 6v6k

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Chlorine binding site 7 out of 8 in the Egfr(T790M/V948R) in Complex with LN2057


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 LN2057 within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl1201

b:44.9
occ:1.00
 NZ G:LYS745 3.1 36.6 1.0
N G:PHE723 3.2 44.5 1.0
NH2 G:ARG841 3.4 34.4 1.0
N G:ALA722 3.4 41.2 1.0
NH1 G:ARG841 3.4 33.0 1.0
O G:HOH1313 3.5 45.5 1.0
C G:GLY721 3.6 45.7 1.0
CA G:GLY721 3.6 42.0 1.0
CB G:PHE723 3.6 34.6 1.0
CE G:LYS745 3.7 38.6 1.0
CD2 G:PHE723 3.8 38.2 1.0
N G:GLY724 3.8 40.4 1.0
CA G:PHE723 3.8 44.9 1.0
CZ G:ARG841 3.8 39.7 1.0
OD2 G:ASP855 4.0 29.5 1.0
CG G:PHE723 4.0 42.3 1.0
O G:GLY724 4.0 40.7 1.0
C G:ALA722 4.2 47.2 1.0
C G:PHE723 4.3 41.5 1.0
CA G:ALA722 4.3 44.9 1.0
S17 G:QQJ1202 4.3 39.4 1.0
O G:GLY721 4.3 41.7 1.0
N G:GLY721 4.3 46.3 1.0
CE2 G:PHE723 4.8 28.8 1.0
CB G:ALA722 4.8 48.4 1.0
O G:HOH1317 4.8 35.2 1.0
C G:GLY724 4.8 39.0 1.0
CG G:ASP855 4.9 30.4 1.0
CA G:GLY724 4.9 40.8 1.0

Chlorine binding site 8 out of 8 in 6v6k

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Chlorine binding site 8 out of 8 in the Egfr(T790M/V948R) in Complex with LN2057


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 LN2057 within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl1201

b:38.3
occ:1.00
 NH2 H:ARG841 3.0 28.4 1.0
NZ H:LYS745 3.0 28.8 1.0
N H:PHE723 3.2 32.5 1.0
NH1 H:ARG841 3.2 31.5 1.0
C18 H:QQJ1202 3.3 41.7 1.0
CA H:GLY721 3.5 45.6 1.0
CZ H:ARG841 3.6 33.7 1.0
N H:ALA722 3.6 31.9 1.0
CB H:PHE723 3.6 32.0 1.0
C H:GLY721 3.6 41.0 1.0
OD2 H:ASP855 3.6 30.8 1.0
CE H:LYS745 3.6 31.7 1.0
CA H:PHE723 3.9 35.8 1.0
CD2 H:PHE723 3.9 33.2 1.0
CG H:PHE723 4.0 33.9 1.0
N H:GLY724 4.1 34.4 1.0
C H:ALA722 4.2 37.8 1.0
S17 H:QQJ1202 4.3 32.4 1.0
N H:GLY721 4.3 40.1 1.0
O H:GLY721 4.3 36.4 1.0
O H:GLY724 4.4 34.1 1.0
C H:PHE723 4.4 39.6 1.0
CA H:ALA722 4.4 41.4 1.0
CG H:ASP855 4.7 30.3 1.0
O H:HOH1368 4.8 37.1 1.0
CB H:ALA722 4.9 31.5 1.0
O H:SER720 4.9 47.0 1.0
C H:SER720 4.9 49.3 1.0
NE H:ARG841 4.9 27.5 1.0
CE2 H:PHE723 4.9 33.1 1.0
O H:HOH1382 4.9 37.5 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: Mon Jul 29 16:07:24 2024

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