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Fluorine 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:

Chlorine (Cl) 8 atoms

Fluorine Binding Sites:

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

Fluorine binding site 1 out of 8 in 6v6k

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Fluorine 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 Fluorine with other atoms in the F binding site number 1 of Egfr(T790M/V948R) in Complex with LN2057 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F1202

b:27.2
occ:1.00
 F34 D:QQJ1202 0.0 27.2 1.0
C06 D:QQJ1202 1.4 26.4 1.0
C03 D:QQJ1202 2.5 26.6 1.0
C09 D:QQJ1202 2.5 20.1 1.0
C D:LEU788 3.0 26.1 1.0
CB D:LEU788 3.1 27.6 1.0
O D:LEU788 3.1 28.1 1.0
N D:ILE789 3.2 25.1 1.0
CG D:MET790 3.3 30.0 1.0
C D:ILE789 3.4 24.9 1.0
CA D:ILE789 3.6 27.1 1.0
CA D:LEU788 3.6 25.3 1.0
O D:ILE789 3.6 23.0 1.0
N D:MET790 3.6 20.8 1.0
C01 D:QQJ1202 3.8 27.8 1.0
C11 D:QQJ1202 3.9 23.0 1.0
CD1 D:LEU777 3.9 18.7 1.0
CB D:MET790 4.0 27.1 1.0
SD D:MET790 4.1 38.0 1.0
CE D:MET790 4.2 30.7 1.0
O D:ALA743 4.3 20.3 1.0
C13 D:QQJ1202 4.4 27.1 1.0
CG D:LEU788 4.4 28.3 1.0
CA D:MET790 4.4 26.7 1.0
CB D:LYS745 4.6 27.4 1.0
N D:LYS745 4.6 20.6 1.0
CD1 D:LEU788 4.6 30.8 1.0
N D:LEU788 4.7 27.2 1.0

Fluorine binding site 2 out of 8 in 6v6k

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Fluorine 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 Fluorine with other atoms in the F binding site number 2 of Egfr(T790M/V948R) in Complex with LN2057 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1202

b:28.1
occ:1.00
 F34 A:QQJ1202 0.0 28.1 1.0
C06 A:QQJ1202 1.4 23.0 1.0
C09 A:QQJ1202 2.5 27.5 1.0
C03 A:QQJ1202 2.5 24.0 1.0
CB A:LEU788 3.0 24.2 1.0
C A:LEU788 3.0 25.2 1.0
O A:LEU788 3.1 25.8 1.0
N A:ILE789 3.2 23.1 1.0
C A:ILE789 3.5 22.5 1.0
CA A:LEU788 3.6 20.5 1.0
CD1 A:LEU777 3.7 19.8 1.0
N A:MET790 3.7 20.1 1.0
CA A:ILE789 3.7 20.7 1.0
O A:ILE789 3.7 22.9 1.0
CE A:MET790 3.8 23.6 1.0
C11 A:QQJ1202 3.8 20.8 1.0
C01 A:QQJ1202 3.9 23.6 1.0
CB A:MET790 3.9 23.1 1.0
CG A:MET790 3.9 31.6 1.0
CG A:LEU788 4.3 23.9 1.0
SD A:MET790 4.3 45.2 1.0
C13 A:QQJ1202 4.3 22.8 1.0
CD1 A:LEU788 4.3 26.1 1.0
CA A:MET790 4.4 21.9 1.0
N A:LYS745 4.5 19.8 1.0
CB A:LYS745 4.5 23.2 1.0
O A:ALA743 4.5 19.7 1.0
N A:LEU788 4.7 23.9 1.0

Fluorine binding site 3 out of 8 in 6v6k

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Fluorine 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 Fluorine with other atoms in the F binding site number 3 of Egfr(T790M/V948R) in Complex with LN2057 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1202

b:31.0
occ:1.00
 F34 B:QQJ1202 0.0 31.0 1.0
C06 B:QQJ1202 1.3 27.2 1.0
C09 B:QQJ1202 2.4 22.6 1.0
C03 B:QQJ1202 2.4 21.2 1.0
CB B:LEU788 3.1 21.9 1.0
C B:LEU788 3.1 26.1 1.0
O B:LEU788 3.2 23.5 1.0
N B:ILE789 3.3 24.9 1.0
CD1 B:LEU777 3.5 21.5 1.0
C B:ILE789 3.5 21.5 1.0
N B:MET790 3.7 23.3 1.0
C01 B:QQJ1202 3.7 23.5 1.0
CA B:ILE789 3.7 21.6 1.0
C11 B:QQJ1202 3.7 29.6 1.0
CA B:LEU788 3.8 28.5 1.0
CG B:MET790 3.8 28.6 1.0
CE B:MET790 3.9 23.6 1.0
O B:ILE789 3.9 22.6 1.0
CB B:MET790 3.9 22.8 1.0
C13 B:QQJ1202 4.3 30.8 1.0
CG B:LEU788 4.4 26.1 1.0
SD B:MET790 4.4 43.1 1.0
CA B:MET790 4.4 24.6 1.0
CB B:LYS745 4.5 25.3 1.0
CD1 B:LEU788 4.5 29.3 1.0
O B:ALA743 4.6 20.4 1.0
N B:LYS745 4.7 24.1 1.0
N B:LEU788 4.8 24.1 1.0
CG B:LEU777 5.0 22.5 1.0

Fluorine binding site 4 out of 8 in 6v6k

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Fluorine 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 Fluorine with other atoms in the F binding site number 4 of Egfr(T790M/V948R) in Complex with LN2057 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1202

b:28.3
occ:1.00
 F34 C:QQJ1202 0.0 28.3 1.0
C06 C:QQJ1202 1.4 25.5 1.0
C09 C:QQJ1202 2.5 24.0 1.0
C03 C:QQJ1202 2.5 27.0 1.0
CB C:LEU788 3.0 20.0 1.0
C C:LEU788 3.1 21.1 1.0
O C:LEU788 3.2 23.7 1.0
N C:ILE789 3.3 19.6 1.0
C C:ILE789 3.5 19.1 1.0
CG C:MET790 3.6 30.7 1.0
CA C:LEU788 3.6 20.7 1.0
N C:MET790 3.7 17.6 1.0
CA C:ILE789 3.7 20.6 1.0
CD1 C:LEU777 3.7 18.4 1.0
O C:ILE789 3.8 21.3 1.0
C11 C:QQJ1202 3.9 26.7 1.0
CB C:MET790 3.9 23.0 1.0
C01 C:QQJ1202 3.9 24.7 1.0
CE C:MET790 3.9 21.1 1.0
SD C:MET790 4.2 44.7 1.0
CG C:LEU788 4.3 22.7 1.0
C13 C:QQJ1202 4.4 27.3 1.0
CD1 C:LEU788 4.4 26.0 1.0
CA C:MET790 4.4 21.3 1.0
CB C:LYS745 4.6 26.9 1.0
O C:ALA743 4.6 22.1 1.0
N C:LYS745 4.6 21.8 1.0
N C:LEU788 4.8 25.8 1.0

Fluorine binding site 5 out of 8 in 6v6k

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Fluorine 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 Fluorine with other atoms in the F binding site number 5 of Egfr(T790M/V948R) in Complex with LN2057 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F1202

b:34.3
occ:1.00
 F34 E:QQJ1202 0.0 34.3 1.0
C06 E:QQJ1202 1.3 29.0 1.0
C09 E:QQJ1202 2.4 27.9 1.0
C03 E:QQJ1202 2.4 24.4 1.0
C E:LEU788 3.0 26.2 1.0
O E:LEU788 3.1 24.6 1.0
CB E:LEU788 3.1 26.5 1.0
N E:ILE789 3.3 23.1 1.0
C E:ILE789 3.5 25.3 1.0
CB E:MET790 3.5 28.8 1.0
CD1 E:LEU777 3.6 12.2 1.0
CA E:ILE789 3.7 22.5 1.0
CA E:LEU788 3.7 24.9 1.0
C11 E:QQJ1202 3.7 30.4 1.0
O E:ILE789 3.7 22.5 1.0
N E:MET790 3.8 22.3 1.0
C01 E:QQJ1202 3.8 27.3 1.0
CE E:MET790 4.0 25.7 1.0
CA E:MET790 4.2 24.7 1.0
C13 E:QQJ1202 4.3 29.3 1.0
O E:ALA743 4.3 29.0 1.0
CB E:LYS745 4.4 31.8 1.0
CG E:LEU788 4.5 26.3 1.0
N E:LYS745 4.5 27.9 1.0
SD E:MET790 4.5 33.6 1.0
CG E:MET790 4.6 34.9 1.0
CD1 E:LEU788 4.6 32.6 1.0
N E:LEU788 4.8 27.5 1.0

Fluorine binding site 6 out of 8 in 6v6k

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Fluorine 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 Fluorine with other atoms in the F binding site number 6 of Egfr(T790M/V948R) in Complex with LN2057 within 5.0Å range:
probe atom residue distance (Å) B Occ
F:F1202

b:39.3
occ:1.00
 F34 F:QQJ1202 0.0 39.3 1.0
C06 F:QQJ1202 1.4 26.0 1.0
C09 F:QQJ1202 2.5 23.7 1.0
C03 F:QQJ1202 2.5 21.4 1.0
C F:LEU788 2.9 28.9 1.0
O F:LEU788 3.0 32.3 1.0
CB F:LEU788 3.0 23.2 1.0
N F:ILE789 3.1 26.2 1.0
C F:ILE789 3.3 27.9 1.0
N F:MET790 3.5 18.9 1.0
CA F:ILE789 3.5 25.2 1.0
CA F:LEU788 3.6 28.4 1.0
CG F:MET790 3.6 30.1 1.0
O F:ILE789 3.7 34.8 1.0
CD1 F:LEU777 3.7 28.0 1.0
CB F:MET790 3.8 29.2 1.0
C11 F:QQJ1202 3.9 21.1 1.0
C01 F:QQJ1202 3.9 26.9 1.0
CE F:MET790 4.0 26.9 1.0
CA F:MET790 4.2 30.3 1.0
SD F:MET790 4.3 40.3 1.0
O F:ALA743 4.3 29.8 1.0
CG F:LEU788 4.4 24.1 1.0
C13 F:QQJ1202 4.4 25.3 1.0
CD1 F:LEU788 4.5 20.4 1.0
N F:LYS745 4.5 24.9 1.0
CB F:LYS745 4.6 30.2 1.0
N F:LEU788 4.7 29.3 1.0

Fluorine binding site 7 out of 8 in 6v6k

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Fluorine 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 Fluorine with other atoms in the F binding site number 7 of Egfr(T790M/V948R) in Complex with LN2057 within 5.0Å range:
probe atom residue distance (Å) B Occ
G:F1202

b:43.8
occ:1.00
 F34 G:QQJ1202 0.0 43.8 1.0
C06 G:QQJ1202 1.4 30.8 1.0
C03 G:QQJ1202 2.5 31.8 1.0
C09 G:QQJ1202 2.5 29.4 1.0
CB G:LEU788 3.0 29.2 1.0
C G:LEU788 3.1 33.3 1.0
N G:ILE789 3.1 28.8 1.0
C G:ILE789 3.4 26.2 1.0
O G:LEU788 3.4 36.8 1.0
N G:MET790 3.5 28.0 1.0
CA G:ILE789 3.6 24.7 1.0
CD1 G:LEU777 3.6 26.9 1.0
CG G:MET790 3.6 32.1 1.0
CA G:LEU788 3.7 29.4 1.0
CB G:MET790 3.7 30.3 1.0
O G:ILE789 3.7 26.4 1.0
C01 G:QQJ1202 3.9 33.0 1.0
C11 G:QQJ1202 3.9 28.4 1.0
SD G:MET790 4.1 58.1 1.0
CA G:MET790 4.2 28.4 1.0
CG G:LEU788 4.3 31.6 1.0
CD1 G:LEU788 4.3 34.9 1.0
C13 G:QQJ1202 4.4 27.9 1.0
O G:ALA743 4.4 33.5 1.0
CB G:LYS745 4.6 30.1 1.0
CE G:MET790 4.7 33.4 1.0
N G:LYS745 4.8 36.8 1.0
N G:LEU788 4.8 29.7 1.0

Fluorine binding site 8 out of 8 in 6v6k

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Fluorine 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 Fluorine with other atoms in the F binding site number 8 of Egfr(T790M/V948R) in Complex with LN2057 within 5.0Å range:
probe atom residue distance (Å) B Occ
H:F1202

b:39.4
occ:1.00
 F34 H:QQJ1202 0.0 39.4 1.0
C06 H:QQJ1202 1.4 34.0 1.0
C09 H:QQJ1202 2.5 34.0 1.0
C03 H:QQJ1202 2.5 29.6 1.0
CB H:LEU788 3.0 26.1 1.0
C H:LEU788 3.2 29.5 1.0
N H:ILE789 3.2 28.5 1.0
CG H:MET790 3.3 32.3 1.0
O H:LEU788 3.4 29.2 1.0
C H:ILE789 3.4 27.0 1.0
CD1 H:LEU777 3.6 21.4 1.0
N H:MET790 3.6 28.7 1.0
CA H:LEU788 3.7 27.9 1.0
O H:ILE789 3.7 24.8 1.0
CA H:ILE789 3.7 23.8 1.0
CB H:MET790 3.8 26.9 1.0
SD H:MET790 3.8 47.5 1.0
C11 H:QQJ1202 3.9 28.4 1.0
C01 H:QQJ1202 3.9 31.6 1.0
CG H:LEU788 4.2 26.9 1.0
CA H:MET790 4.3 25.7 1.0
CD1 H:LEU788 4.3 25.8 1.0
C13 H:QQJ1202 4.4 32.3 1.0
O H:ALA743 4.5 28.3 1.0
CB H:LYS745 4.7 28.9 1.0
CE H:MET790 4.8 32.0 1.0
N H:LEU788 4.8 24.0 1.0
N H:LYS745 4.9 28.5 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 02:54:00 2024

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