Atomistry » Fluorine » PDB 8g4v-8gku » 8gk5
Atomistry »
  Fluorine »
    PDB 8g4v-8gku »
      8gk5 »

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

Go back to Fluorine Binding Sites List in 8gk5
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

Go back to Fluorine Binding Sites List in 8gk5
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

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy