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Fluorine in PDB 8gk5: Egfr(T790M/V948R) Kinase in Complex with Osimertinib and Benzimidazole Allosteric Inhibitor

Enzymatic activity of Egfr(T790M/V948R) Kinase in Complex with Osimertinib and Benzimidazole Allosteric Inhibitor

All present enzymatic activity of Egfr(T790M/V948R) Kinase in Complex with Osimertinib and Benzimidazole Allosteric Inhibitor:
2.7.10.1;

Protein crystallography data

The structure of Egfr(T790M/V948R) Kinase in Complex with Osimertinib and Benzimidazole Allosteric Inhibitor, PDB code: 8gk5 was solved by T.S.Beyett, M.J.Eck, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 65.63 / 2.30
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 170.569, 73.057, 119.105, 90, 118.84, 90
R / Rfree (%) 22.2 / 25.2

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Egfr(T790M/V948R) Kinase in Complex with Osimertinib and Benzimidazole Allosteric Inhibitor (pdb code 8gk5). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Egfr(T790M/V948R) Kinase in Complex with Osimertinib and Benzimidazole Allosteric Inhibitor, PDB code: 8gk5:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 8gk5

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Fluorine binding site 1 out of 4 in the Egfr(T790M/V948R) Kinase in Complex with Osimertinib and Benzimidazole Allosteric Inhibitor


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) Kinase in Complex with Osimertinib and Benzimidazole Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1102

b:62.2
occ:1.00
 F33 A:YW51102 0.0 62.2 1.0
C32 A:YW51102 1.3 52.5 1.0
C34 A:YW51102 2.4 53.9 1.0
C31 A:YW51102 2.4 53.4 1.0
C A:CYS775 3.1 47.0 1.0
C A:ARG776 3.2 45.6 1.0
O A:CYS775 3.2 43.9 1.0
N A:ARG776 3.3 47.5 1.0
N A:LEU777 3.3 48.1 1.0
CB A:CYS775 3.3 46.5 1.0
O A:ARG776 3.5 49.2 1.0
CA A:ARG776 3.6 42.8 1.0
C35 A:YW51102 3.6 51.7 1.0
C30 A:YW51102 3.6 53.4 1.0
CE A:MET790 3.7 46.8 1.0
CA A:CYS775 3.9 37.5 1.0
CA A:LEU777 4.0 48.2 1.0
SD A:MET790 4.1 54.4 1.0
C36 A:YW51102 4.1 53.3 1.0
OG1 A:THR854 4.1 40.1 1.0
CB A:LEU777 4.5 52.0 1.0
CB A:MET790 4.6 49.8 1.0
O A:HOH1219 4.7 52.2 1.0
SG A:CYS775 4.9 48.3 1.0
N A:CYS775 4.9 43.4 1.0
C20 A:YW51102 5.0 49.8 1.0
O A:MET766 5.0 51.2 1.0

Fluorine binding site 2 out of 4 in 8gk5

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Fluorine binding site 2 out of 4 in the Egfr(T790M/V948R) Kinase in Complex with Osimertinib and Benzimidazole Allosteric Inhibitor


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) Kinase in Complex with Osimertinib and Benzimidazole Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1102

b:38.0
occ:1.00
 F33 B:YW51102 0.0 38.0 1.0
C32 B:YW51102 1.3 36.6 1.0
C31 B:YW51102 2.4 31.9 1.0
C34 B:YW51102 2.4 39.0 1.0
C B:ARG776 3.2 50.6 1.0
N B:LEU777 3.2 44.8 1.0
C B:CYS775 3.3 40.8 1.0
O B:CYS775 3.3 34.3 1.0
O B:ARG776 3.4 41.8 1.0
N B:ARG776 3.4 33.5 1.0
CB B:CYS775 3.5 30.5 1.0
CE B:MET790 3.5 35.0 1.0
C35 B:YW51102 3.6 39.0 1.0
C30 B:YW51102 3.6 35.9 1.0
CA B:ARG776 3.7 43.0 1.0
CA B:LEU777 3.8 40.5 1.0
SD B:MET790 3.9 40.2 1.0
CA B:CYS775 4.0 33.0 1.0
C36 B:YW51102 4.1 32.0 1.0
OG1 B:THR854 4.1 32.2 1.0
CB B:LEU777 4.3 45.9 1.0
CB B:MET790 4.5 36.1 1.0
O B:HOH1201 4.7 37.9 1.0
O B:MET766 4.8 48.1 1.0
CG B:MET790 4.9 35.6 1.0
C21 B:YW51102 5.0 35.5 1.0
C20 B:YW51102 5.0 41.1 1.0
SG B:CYS775 5.0 38.8 1.0

Fluorine binding site 3 out of 4 in 8gk5

Go back to Fluorine Binding Sites List in 8gk5
Fluorine binding site 3 out of 4 in the Egfr(T790M/V948R) Kinase in Complex with Osimertinib and Benzimidazole Allosteric Inhibitor


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) Kinase in Complex with Osimertinib and Benzimidazole Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1102

b:55.6
occ:1.00
 F33 C:YW51102 0.0 55.6 1.0
C32 C:YW51102 1.3 48.9 1.0
C34 C:YW51102 2.4 44.9 1.0
C31 C:YW51102 2.4 42.0 1.0
C C:ARG776 3.1 47.4 1.0
O C:ARG776 3.2 48.7 1.0
CE C:MET790 3.2 56.3 1.0
N C:LEU777 3.3 41.0 1.0
N C:ARG776 3.4 42.9 1.0
C C:CYS775 3.4 49.2 1.0
CB C:CYS775 3.5 53.9 1.0
SD C:MET790 3.6 47.9 1.0
O C:CYS775 3.6 49.9 1.0
C35 C:YW51102 3.6 46.2 1.0
C30 C:YW51102 3.7 44.4 1.0
CA C:ARG776 3.7 40.3 1.0
CA C:LEU777 3.8 43.0 1.0
OG1 C:THR854 3.9 50.0 1.0
CA C:CYS775 4.1 45.6 1.0
C36 C:YW51102 4.1 44.9 1.0
CB C:MET790 4.2 43.1 1.0
CB C:LEU777 4.4 45.2 1.0
CG C:MET790 4.6 48.1 1.0
O C:HOH1213 4.6 46.7 1.0
SG C:CYS775 4.9 65.4 1.0
C21 C:YW51102 5.0 45.3 1.0
CB C:THR854 5.0 55.6 1.0
C20 C:YW51102 5.0 40.0 1.0

Fluorine binding site 4 out of 4 in 8gk5

Go back to Fluorine Binding Sites List in 8gk5
Fluorine binding site 4 out of 4 in the Egfr(T790M/V948R) Kinase in Complex with Osimertinib and Benzimidazole Allosteric Inhibitor


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) Kinase in Complex with Osimertinib and Benzimidazole Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F1102

b:44.2
occ:1.00
 F33 D:YW51102 0.0 44.2 1.0
C32 D:YW51102 1.3 47.0 1.0
C34 D:YW51102 2.4 47.1 1.0
C31 D:YW51102 2.4 41.4 1.0
C D:CYS775 3.2 41.9 1.0
CB D:CYS775 3.3 45.4 1.0
O D:CYS775 3.3 44.6 1.0
C D:ARG776 3.3 44.0 1.0
N D:ARG776 3.4 31.6 1.0
N D:LEU777 3.4 49.7 1.0
CE D:MET790 3.5 53.4 1.0
O D:ARG776 3.5 43.1 1.0
C35 D:YW51102 3.6 40.8 1.0
C30 D:YW51102 3.7 45.8 1.0
CA D:ARG776 3.7 40.8 1.0
CA D:CYS775 3.8 37.4 1.0
SD D:MET790 3.9 45.2 1.0
OG1 D:THR854 4.0 43.4 1.0
CA D:LEU777 4.0 48.2 1.0
C36 D:YW51102 4.1 45.5 1.0
CB D:MET790 4.5 41.7 1.0
CB D:LEU777 4.6 47.1 1.0
SG D:CYS775 4.8 44.3 1.0
N D:CYS775 4.9 40.8 1.0
CB D:THR854 4.9 37.9 1.0
CG D:MET790 4.9 45.2 1.0

Reference:

T.S.Beyett, M.J.Eck. Development of Benzimidazole Allosteric Egfr Kinase Inhibitors To Be Published.
Page generated: Fri Aug 2 19:55:15 2024

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