Fluorine in PDB 7k1h: Egfr L858R/V948R in Complex with Osimertinib and Allosteric Inhibitor Jbj-09-063

Enzymatic activity of Egfr L858R/V948R in Complex with Osimertinib and Allosteric Inhibitor Jbj-09-063

All present enzymatic activity of Egfr L858R/V948R in Complex with Osimertinib and Allosteric Inhibitor Jbj-09-063:
2.7.10.1;

Protein crystallography data

The structure of Egfr L858R/V948R in Complex with Osimertinib and Allosteric Inhibitor Jbj-09-063, PDB code: 7k1h 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) 46.69 / 2.60
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 66.848, 88.336, 93.841, 118.25, 87.05, 106.71
R / Rfree (%) 23.1 / 27.5

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Egfr L858R/V948R in Complex with Osimertinib and Allosteric Inhibitor Jbj-09-063 (pdb code 7k1h). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Egfr L858R/V948R in Complex with Osimertinib and Allosteric Inhibitor Jbj-09-063, PDB code: 7k1h:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7k1h

Go back to Fluorine Binding Sites List in 7k1h
Fluorine binding site 1 out of 6 in the Egfr L858R/V948R in Complex with Osimertinib and Allosteric Inhibitor Jbj-09-063


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Egfr L858R/V948R in Complex with Osimertinib and Allosteric Inhibitor Jbj-09-063 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1301

b:30.0
occ:1.00
F36 B:VNS1301 0.0 30.0 1.0
C35 B:VNS1301 1.3 30.0 1.0
C37 B:VNS1301 2.3 30.0 1.0
C34 B:VNS1301 2.4 30.0 1.0
N B:LEU777 2.8 53.9 1.0
C B:ARG776 2.8 55.5 1.0
O B:ARG776 3.1 63.4 1.0
CG2 B:THR790 3.2 38.7 1.0
CA B:LEU777 3.2 48.4 1.0
O B:CYS775 3.4 44.0 1.0
C B:CYS775 3.5 46.1 1.0
CA B:ARG776 3.5 46.8 1.0
N B:ARG776 3.5 45.2 1.0
C38 B:VNS1301 3.6 30.0 1.0
C33 B:VNS1301 3.6 30.0 1.0
CB B:LEU777 3.8 44.9 1.0
CB B:CYS775 4.0 56.9 1.0
C39 B:VNS1301 4.1 30.0 1.0
CA B:CYS775 4.4 49.8 1.0
CB B:THR790 4.4 40.3 1.0
O B:MET766 4.6 68.0 1.0
C B:LEU777 4.6 54.9 1.0
CD1 B:LEU777 4.7 44.4 1.0
OG1 B:THR854 4.8 47.9 1.0
CG B:LEU777 4.9 47.0 1.0
C09 B:VNS1301 5.0 30.0 1.0
CB B:ARG776 5.0 46.1 1.0

Fluorine binding site 2 out of 6 in 7k1h

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Fluorine binding site 2 out of 6 in the Egfr L858R/V948R in Complex with Osimertinib and Allosteric Inhibitor Jbj-09-063


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Egfr L858R/V948R in Complex with Osimertinib and Allosteric Inhibitor Jbj-09-063 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1301

b:30.0
occ:1.00
F36 A:VNS1301 0.0 30.0 1.0
C35 A:VNS1301 1.3 30.0 1.0
C37 A:VNS1301 2.3 30.0 1.0
C34 A:VNS1301 2.4 30.0 1.0
N A:LEU777 2.8 47.0 1.0
C A:ARG776 3.0 51.6 1.0
CA A:LEU777 3.2 45.8 1.0
O A:ARG776 3.3 56.1 1.0
C38 A:VNS1301 3.6 30.0 1.0
O A:CYS775 3.6 67.3 1.0
C33 A:VNS1301 3.6 30.0 1.0
CB A:LEU777 3.6 44.7 1.0
C A:CYS775 3.7 59.4 1.0
CA A:ARG776 3.8 49.8 1.0
N A:ARG776 3.8 54.0 1.0
CB A:CYS775 4.1 65.3 1.0
C39 A:VNS1301 4.1 30.0 1.0
OG1 A:THR790 4.2 75.2 1.0
CB A:THR790 4.4 68.9 1.0
OG1 A:THR854 4.5 49.5 1.0
CD1 A:LEU777 4.6 46.2 1.0
CA A:CYS775 4.6 59.6 1.0
C A:LEU777 4.6 55.4 1.0
O A:MET766 4.6 69.9 1.0
CG A:LEU777 4.7 47.1 1.0
N03 A:VNS1301 4.9 30.0 1.0
C09 A:VNS1301 5.0 30.0 1.0

Fluorine binding site 3 out of 6 in 7k1h

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Fluorine binding site 3 out of 6 in the Egfr L858R/V948R in Complex with Osimertinib and Allosteric Inhibitor Jbj-09-063


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Egfr L858R/V948R in Complex with Osimertinib and Allosteric Inhibitor Jbj-09-063 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1301

b:30.0
occ:1.00
F36 C:VNS1301 0.0 30.0 1.0
C35 C:VNS1301 1.3 30.0 1.0
C37 C:VNS1301 2.3 30.0 1.0
C34 C:VNS1301 2.4 30.0 1.0
N C:LEU777 2.8 47.3 1.0
C C:ARG776 2.8 51.4 1.0
O C:ARG776 3.0 56.1 1.0
CA C:LEU777 3.2 49.1 1.0
CG2 C:THR790 3.5 51.5 1.0
C38 C:VNS1301 3.6 30.0 1.0
CA C:ARG776 3.6 52.6 1.0
N C:ARG776 3.6 49.6 1.0
C33 C:VNS1301 3.6 30.0 1.0
C C:CYS775 3.7 52.0 1.0
O C:CYS775 3.7 56.9 1.0
CB C:LEU777 3.7 48.2 1.0
CB C:CYS775 4.0 53.9 1.0
C39 C:VNS1301 4.1 30.0 1.0
CB C:THR790 4.2 54.4 1.0
CA C:CYS775 4.5 50.9 1.0
C C:LEU777 4.5 53.1 1.0
CD1 C:LEU777 4.6 49.2 1.0
O C:MET766 4.7 72.4 1.0
OG1 C:THR854 4.7 65.9 1.0
CG C:LEU777 4.8 48.6 1.0
N03 C:VNS1301 4.9 30.0 1.0
C09 C:VNS1301 5.0 30.0 1.0

Fluorine binding site 4 out of 6 in 7k1h

Go back to Fluorine Binding Sites List in 7k1h
Fluorine binding site 4 out of 6 in the Egfr L858R/V948R in Complex with Osimertinib and Allosteric Inhibitor Jbj-09-063


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Egfr L858R/V948R in Complex with Osimertinib and Allosteric Inhibitor Jbj-09-063 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F1301

b:30.0
occ:1.00
F36 D:VNS1301 0.0 30.0 1.0
C35 D:VNS1301 1.3 30.0 1.0
C37 D:VNS1301 2.3 30.0 1.0
C34 D:VNS1301 2.3 30.0 1.0
N D:LEU777 2.8 50.2 1.0
C D:ARG776 3.0 46.5 1.0
O D:ARG776 3.2 42.2 1.0
CA D:LEU777 3.3 50.1 1.0
O D:CYS775 3.5 54.0 1.0
C38 D:VNS1301 3.6 30.0 1.0
C33 D:VNS1301 3.6 30.0 1.0
C D:CYS775 3.7 53.2 1.0
CG2 D:THR790 3.7 51.0 1.0
CB D:LEU777 3.7 44.2 1.0
CA D:ARG776 3.7 46.1 1.0
N D:ARG776 3.7 49.6 1.0
C39 D:VNS1301 4.1 30.0 1.0
CB D:CYS775 4.1 67.2 1.0
CB D:THR790 4.4 48.7 1.0
OG1 D:THR854 4.5 52.1 1.0
CA D:CYS775 4.6 58.1 1.0
CD1 D:LEU777 4.6 35.3 1.0
C D:LEU777 4.7 49.3 1.0
CG D:LEU777 4.8 42.7 1.0
O D:MET766 4.8 68.4 1.0
C09 D:VNS1301 4.9 30.0 1.0
N03 D:VNS1301 5.0 30.0 1.0
C02 D:VNS1301 5.0 30.0 1.0

Fluorine binding site 5 out of 6 in 7k1h

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Fluorine binding site 5 out of 6 in the Egfr L858R/V948R in Complex with Osimertinib and Allosteric Inhibitor Jbj-09-063


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Egfr L858R/V948R in Complex with Osimertinib and Allosteric Inhibitor Jbj-09-063 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F1301

b:30.0
occ:1.00
F36 E:VNS1301 0.0 30.0 1.0
C35 E:VNS1301 1.3 30.0 1.0
C37 E:VNS1301 2.3 30.0 1.0
C34 E:VNS1301 2.4 30.0 1.0
N E:LEU777 2.8 50.0 1.0
C E:ARG776 2.9 47.5 1.0
O E:ARG776 3.2 44.7 1.0
O E:CYS775 3.3 64.5 1.0
CA E:LEU777 3.4 47.4 1.0
CG2 E:THR790 3.4 44.1 1.0
C E:CYS775 3.4 61.0 1.0
CA E:ARG776 3.5 47.8 1.0
N E:ARG776 3.5 54.8 1.0
C38 E:VNS1301 3.6 30.0 1.0
C33 E:VNS1301 3.6 30.0 1.0
CB E:LEU777 3.9 43.6 1.0
CB E:CYS775 3.9 62.6 1.0
C39 E:VNS1301 4.1 30.0 1.0
CA E:CYS775 4.3 61.7 1.0
CB E:THR790 4.5 37.5 1.0
O E:MET766 4.5 61.8 1.0
OG1 E:THR854 4.7 46.5 1.0
C E:LEU777 4.8 43.6 1.0
CD1 E:LEU777 4.9 35.6 1.0
C09 E:VNS1301 5.0 30.0 1.0
CB E:ARG776 5.0 45.4 1.0

Fluorine binding site 6 out of 6 in 7k1h

Go back to Fluorine Binding Sites List in 7k1h
Fluorine binding site 6 out of 6 in the Egfr L858R/V948R in Complex with Osimertinib and Allosteric Inhibitor Jbj-09-063


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Egfr L858R/V948R in Complex with Osimertinib and Allosteric Inhibitor Jbj-09-063 within 5.0Å range:
probe atom residue distance (Å) B Occ
F:F1301

b:30.0
occ:1.00
F36 F:VNS1301 0.0 30.0 1.0
C35 F:VNS1301 1.3 30.0 1.0
C37 F:VNS1301 2.3 30.0 1.0
C34 F:VNS1301 2.4 30.0 1.0
N F:LEU777 2.9 53.9 1.0
C F:ARG776 3.0 54.4 1.0
O F:ARG776 3.2 53.1 1.0
CA F:LEU777 3.3 52.8 1.0
CG2 F:THR790 3.4 66.9 1.0
O F:CYS775 3.5 64.4 1.0
C F:CYS775 3.6 60.8 1.0
C38 F:VNS1301 3.6 30.0 1.0
N F:ARG776 3.6 58.3 1.0
C33 F:VNS1301 3.7 30.0 1.0
CA F:ARG776 3.7 55.8 1.0
CB F:LEU777 3.8 53.6 1.0
CB F:CYS775 3.9 69.4 1.0
C39 F:VNS1301 4.1 30.0 1.0
CB F:THR790 4.2 65.1 1.0
CA F:CYS775 4.4 59.3 1.0
OG1 F:THR854 4.4 59.8 1.0
CD1 F:LEU777 4.6 53.2 1.0
C F:LEU777 4.7 56.3 1.0
CG F:LEU777 4.9 54.3 1.0
O F:MET766 4.9 68.7 1.0
C09 F:VNS1301 5.0 30.0 1.0

Reference:

T.S.Beyett, C.To, D.E.Heppner, J.Jang, B.H.Shin, G.Gomez, P.A.Janne, N.S.Gray, M.J.Eck. Egfr L858R/V948R in Complex with Osimertinib and Allosteric Inhibitor Jbj-09-063 To Be Published.
Page generated: Fri Sep 24 13:25:05 2021

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