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

Go back to Fluorine Binding Sites List in 7k1h
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

Go back to Fluorine Binding Sites List in 7k1h
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

Go back to Fluorine Binding Sites List in 7k1h
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 Aug 2 08:10:24 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy