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Fluorine 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:

Chlorine (Cl) 8 atoms

Fluorine Binding Sites:

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

Fluorine binding site 1 out of 8 in 6v6o

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Fluorine 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 Fluorine with other atoms in the F binding site number 1 of Egfr(T790M/V948R) in Complex with LN2380 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F1202

b:40.5
occ:1.00
 F36 D:QQM1202 0.0 40.5 1.0
C07 D:QQM1202 1.4 26.5 1.0
C10 D:QQM1202 2.5 27.6 1.0
C04 D:QQM1202 2.5 34.2 1.0
C D:LEU788 3.0 28.2 1.0
CB D:LEU788 3.0 28.1 1.0
O D:LEU788 3.1 34.5 1.0
N D:ILE789 3.3 22.6 1.0
CG D:MET790 3.4 26.2 1.0
C D:ILE789 3.6 25.6 1.0
CA D:LEU788 3.6 27.3 1.0
N D:MET790 3.7 21.6 1.0
CA D:ILE789 3.7 22.2 1.0
CD1 D:LEU777 3.9 19.6 1.0
C12 D:QQM1202 3.9 29.5 1.0
C01 D:QQM1202 3.9 29.5 1.0
O D:ILE789 4.1 21.2 1.0
CB D:MET790 4.1 25.3 1.0
SD D:MET790 4.2 45.0 1.0
O D:ALA743 4.3 29.0 1.0
CE D:MET790 4.3 27.2 1.0
CG D:LEU788 4.3 28.5 1.0
CD1 D:LEU788 4.4 34.7 1.0
C14 D:QQM1202 4.4 28.6 1.0
N D:LYS745 4.5 29.6 1.0
CA D:MET790 4.5 23.8 1.0
CB D:LYS745 4.6 29.8 1.0
N D:LEU788 4.7 28.3 1.0

Fluorine binding site 2 out of 8 in 6v6o

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Fluorine 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 Fluorine with other atoms in the F binding site number 2 of Egfr(T790M/V948R) in Complex with LN2380 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1202

b:30.3
occ:1.00
 F36 A:QQM1202 0.0 30.3 1.0
C07 A:QQM1202 1.4 22.8 1.0
C10 A:QQM1202 2.5 24.1 1.0
C04 A:QQM1202 2.5 25.6 1.0
CB A:LEU788 3.0 28.8 1.0
C A:LEU788 3.0 21.4 1.0
O A:LEU788 3.2 27.8 1.0
N A:ILE789 3.2 23.4 1.0
CG A:MET790 3.5 28.6 1.0
C A:ILE789 3.6 28.6 1.0
CD1 A:LEU777 3.6 23.9 1.0
CA A:LEU788 3.6 23.4 1.0
CA A:ILE789 3.7 23.1 1.0
CE A:MET790 3.7 23.9 1.0
N A:MET790 3.8 23.4 1.0
O A:ILE789 3.9 28.2 1.0
C12 A:QQM1202 3.9 25.9 1.0
C01 A:QQM1202 3.9 23.5 1.0
CB A:MET790 4.1 23.8 1.0
SD A:MET790 4.3 43.6 1.0
CG A:LEU788 4.3 32.3 1.0
CD1 A:LEU788 4.4 32.8 1.0
C14 A:QQM1202 4.5 23.4 1.0
CA A:MET790 4.5 25.2 1.0
O A:ALA743 4.6 18.8 1.0
N A:LYS745 4.7 19.8 1.0
CB A:LYS745 4.7 26.6 1.0
N A:LEU788 4.7 26.4 1.0

Fluorine binding site 3 out of 8 in 6v6o

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Fluorine 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 Fluorine with other atoms in the F binding site number 3 of Egfr(T790M/V948R) in Complex with LN2380 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1202

b:31.6
occ:1.00
 F36 B:QQM1202 0.0 31.6 1.0
C07 B:QQM1202 1.4 20.3 1.0
C10 B:QQM1202 2.5 18.7 1.0
C04 B:QQM1202 2.5 20.6 1.0
CB B:LEU788 3.0 14.9 1.0
C B:LEU788 3.1 17.2 1.0
O B:LEU788 3.3 21.9 1.0
N B:ILE789 3.3 16.5 1.0
CG B:MET790 3.4 26.3 1.0
C B:ILE789 3.6 17.1 1.0
CA B:LEU788 3.7 18.5 1.0
CD1 B:LEU777 3.8 10.8 1.0
N B:MET790 3.8 17.0 1.0
SD B:MET790 3.8 37.0 1.0
CA B:ILE789 3.8 15.1 1.0
O B:ILE789 3.9 15.5 1.0
C01 B:QQM1202 3.9 15.4 1.0
C12 B:QQM1202 3.9 22.1 1.0
CB B:MET790 3.9 17.5 1.0
CG B:LEU788 4.3 14.8 1.0
CD1 B:LEU788 4.4 16.7 1.0
C14 B:QQM1202 4.5 16.4 1.0
CA B:MET790 4.5 14.4 1.0
O B:ALA743 4.5 17.4 1.0
CB B:LYS745 4.5 19.1 1.0
N B:LYS745 4.6 17.9 1.0
CE B:MET790 4.7 19.7 1.0
N B:LEU788 4.8 18.1 1.0

Fluorine binding site 4 out of 8 in 6v6o

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Fluorine 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 Fluorine with other atoms in the F binding site number 4 of Egfr(T790M/V948R) in Complex with LN2380 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1202

b:28.5
occ:1.00
 F36 C:QQM1202 0.0 28.5 1.0
C07 C:QQM1202 1.4 17.1 1.0
C10 C:QQM1202 2.5 14.0 1.0
C04 C:QQM1202 2.5 20.8 1.0
CB C:LEU788 3.0 20.6 1.0
C C:LEU788 3.0 16.7 1.0
O C:LEU788 3.1 19.6 1.0
N C:ILE789 3.2 17.1 1.0
C C:ILE789 3.5 21.4 1.0
CG C:MET790 3.5 29.1 1.0
CA C:LEU788 3.6 18.1 1.0
N C:MET790 3.7 15.8 1.0
CA C:ILE789 3.7 16.9 1.0
CD1 C:LEU777 3.8 19.8 1.0
O C:ILE789 3.8 22.3 1.0
CB C:MET790 3.8 22.5 1.0
C01 C:QQM1202 3.9 17.5 1.0
C12 C:QQM1202 3.9 19.6 1.0
SD C:MET790 3.9 36.0 1.0
CG C:LEU788 4.3 22.5 1.0
CA C:MET790 4.3 22.6 1.0
CE C:MET790 4.4 20.0 1.0
O C:ALA743 4.4 21.5 1.0
C14 C:QQM1202 4.4 19.1 1.0
CD1 C:LEU788 4.5 23.1 1.0
N C:LYS745 4.5 17.6 1.0
CB C:LYS745 4.5 19.0 1.0
N C:LEU788 4.7 21.1 1.0

Fluorine binding site 5 out of 8 in 6v6o

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Fluorine 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 Fluorine with other atoms in the F binding site number 5 of Egfr(T790M/V948R) in Complex with LN2380 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F1202

b:30.2
occ:1.00
 F36 E:QQM1202 0.0 30.2 1.0
C07 E:QQM1202 1.4 19.0 1.0
C04 E:QQM1202 2.5 25.1 1.0
C10 E:QQM1202 2.5 22.9 1.0
CB E:LEU788 3.0 19.1 1.0
C E:LEU788 3.0 19.6 1.0
O E:LEU788 3.1 21.6 1.0
N E:ILE789 3.2 16.5 1.0
CG E:MET790 3.5 19.2 1.0
CA E:LEU788 3.6 15.6 1.0
C E:ILE789 3.6 13.8 1.0
CD1 E:LEU777 3.7 12.3 1.0
CA E:ILE789 3.7 15.1 1.0
N E:MET790 3.8 15.9 1.0
CE E:MET790 3.9 21.9 1.0
C01 E:QQM1202 3.9 22.9 1.0
C12 E:QQM1202 3.9 21.2 1.0
O E:ILE789 4.0 17.9 1.0
CB E:MET790 4.2 20.0 1.0
CG E:LEU788 4.3 18.2 1.0
CD1 E:LEU788 4.4 24.7 1.0
SD E:MET790 4.4 39.7 1.0
C14 E:QQM1202 4.4 20.7 1.0
O E:ALA743 4.5 19.2 1.0
CA E:MET790 4.6 15.8 1.0
N E:LYS745 4.6 18.0 1.0
CB E:LYS745 4.6 22.6 1.0
N E:LEU788 4.7 21.9 1.0
O E:HOH1478 4.9 40.2 1.0

Fluorine binding site 6 out of 8 in 6v6o

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Fluorine 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 Fluorine with other atoms in the F binding site number 6 of Egfr(T790M/V948R) in Complex with LN2380 within 5.0Å range:
probe atom residue distance (Å) B Occ
F:F1202

b:31.8
occ:1.00
 F36 F:QQM1202 0.0 31.8 1.0
C07 F:QQM1202 1.4 22.5 1.0
C10 F:QQM1202 2.5 23.5 1.0
C04 F:QQM1202 2.5 26.2 1.0
C F:LEU788 3.0 20.4 1.0
CB F:LEU788 3.0 19.8 1.0
N F:ILE789 3.1 18.7 1.0
O F:LEU788 3.1 22.0 1.0
C F:ILE789 3.4 16.8 1.0
CD1 F:LEU777 3.4 24.3 1.0
CG F:MET790 3.5 29.9 1.0
CA F:ILE789 3.6 20.9 1.0
CA F:LEU788 3.6 23.8 1.0
N F:MET790 3.6 18.8 1.0
O F:ILE789 3.7 23.7 1.0
CE F:MET790 3.9 24.3 1.0
C01 F:QQM1202 3.9 24.6 1.0
C12 F:QQM1202 3.9 28.6 1.0
CB F:MET790 4.1 25.3 1.0
CG F:LEU788 4.3 25.6 1.0
SD F:MET790 4.4 43.4 1.0
C14 F:QQM1202 4.5 23.2 1.0
CA F:MET790 4.5 20.6 1.0
CD1 F:LEU788 4.5 31.4 1.0
O F:ALA743 4.5 19.6 1.0
CB F:LYS745 4.7 24.3 1.0
N F:LYS745 4.7 22.1 1.0
N F:LEU788 4.7 24.9 1.0
CG F:LEU777 4.9 21.4 1.0

Fluorine binding site 7 out of 8 in 6v6o

Go back to Fluorine Binding Sites List in 6v6o
Fluorine 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 Fluorine with other atoms in the F binding site number 7 of Egfr(T790M/V948R) in Complex with LN2380 within 5.0Å range:
probe atom residue distance (Å) B Occ
G:F1301

b:29.1
occ:1.00
 F36 G:QQM1301 0.0 29.1 1.0
C07 G:QQM1301 1.4 21.9 1.0
C04 G:QQM1301 2.5 24.7 1.0
C10 G:QQM1301 2.5 23.9 1.0
CB G:LEU788 3.0 20.6 1.0
O G:LEU788 3.1 20.5 1.0
C G:LEU788 3.2 18.0 1.0
N G:ILE789 3.6 18.2 1.0
CA G:LEU788 3.7 21.2 1.0
CE G:MET790 3.7 20.8 1.0
CG G:MET790 3.8 22.9 1.0
CD1 G:LEU777 3.8 12.3 1.0
C01 G:QQM1301 3.9 24.9 1.0
C12 G:QQM1301 3.9 23.8 1.0
C G:ILE789 4.0 19.0 1.0
CA G:ILE789 4.1 15.9 1.0
CB G:LYS745 4.1 21.2 1.0
N G:MET790 4.1 12.1 1.0
SD G:MET790 4.3 37.6 1.0
N G:LYS745 4.3 17.1 1.0
CB G:MET790 4.3 22.2 1.0
O G:ILE789 4.3 19.3 1.0
CG G:LEU788 4.3 21.7 1.0
CD1 G:LEU788 4.4 28.5 1.0
C14 G:QQM1301 4.5 22.8 1.0
O G:ALA743 4.5 21.8 1.0
N G:LEU788 4.7 21.8 1.0
CA G:LYS745 4.8 24.2 1.0
CA G:MET790 4.9 20.4 1.0

Fluorine binding site 8 out of 8 in 6v6o

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Fluorine 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 Fluorine with other atoms in the F binding site number 8 of Egfr(T790M/V948R) in Complex with LN2380 within 5.0Å range:
probe atom residue distance (Å) B Occ
H:F1202

b:27.1
occ:1.00
 F36 H:QQM1202 0.0 27.1 1.0
C07 H:QQM1202 1.4 16.4 1.0
C04 H:QQM1202 2.5 22.9 1.0
C10 H:QQM1202 2.5 16.7 1.0
CB H:LEU788 3.0 14.4 1.0
C H:LEU788 3.0 17.0 1.0
O H:LEU788 3.1 20.9 1.0
N H:ILE789 3.2 15.0 1.0
CG H:MET790 3.4 22.4 1.0
CD1 H:LEU777 3.6 13.1 1.0
CA H:LEU788 3.6 17.9 1.0
C H:ILE789 3.6 14.5 1.0
CA H:ILE789 3.8 9.6 1.0
N H:MET790 3.8 14.0 1.0
C01 H:QQM1202 3.9 15.8 1.0
C12 H:QQM1202 3.9 18.7 1.0
O H:ILE789 4.0 16.6 1.0
SD H:MET790 4.1 29.1 1.0
CB H:MET790 4.2 18.2 1.0
CG H:LEU788 4.3 14.0 1.0
CD1 H:LEU788 4.4 21.4 1.0
C14 H:QQM1202 4.5 22.2 1.0
N H:LYS745 4.5 15.8 1.0
O H:ALA743 4.5 15.1 1.0
CB H:LYS745 4.5 17.1 1.0
CA H:MET790 4.6 13.8 1.0
N H:LEU788 4.7 15.5 1.0
CE H:MET790 4.8 20.5 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: Fri Aug 2 02:54:12 2024

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