Fluorine in PDB 7jxp: Egfr Kinase (T790M/V948R) in Complex with Osimertinib and Jbj-04-125- 02

Enzymatic activity of Egfr Kinase (T790M/V948R) in Complex with Osimertinib and Jbj-04-125- 02

All present enzymatic activity of Egfr Kinase (T790M/V948R) in Complex with Osimertinib and Jbj-04-125- 02:
2.7.10.1;

Protein crystallography data

The structure of Egfr Kinase (T790M/V948R) in Complex with Osimertinib and Jbj-04-125- 02, PDB code: 7jxp 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) 89.11 / 2.16
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 57.113, 94.741, 95.569, 70.56, 78.4, 79.18
R / Rfree (%) 21.2 / 24.7

Other elements in 7jxp:

The structure of Egfr Kinase (T790M/V948R) in Complex with Osimertinib and Jbj-04-125- 02 also contains other interesting chemical elements:

Magnesium (Mg) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Egfr Kinase (T790M/V948R) in Complex with Osimertinib and Jbj-04-125- 02 (pdb code 7jxp). 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 Kinase (T790M/V948R) in Complex with Osimertinib and Jbj-04-125- 02, PDB code: 7jxp:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7jxp

Go back to Fluorine Binding Sites List in 7jxp
Fluorine binding site 1 out of 6 in the Egfr Kinase (T790M/V948R) in Complex with Osimertinib and Jbj-04-125- 02


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Egfr Kinase (T790M/V948R) in Complex with Osimertinib and Jbj-04-125- 02 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F1103

b:36.2
occ:1.00
 F35 D:JBJ1103 0.0 36.2 1.0
C34 D:JBJ1103 1.4 31.9 1.0
C33 D:JBJ1103 2.3 32.1 1.0
C36 D:JBJ1103 2.4 36.3 1.0
N D:LEU777 3.1 35.3 1.0
C D:ARG776 3.1 34.9 1.0
O D:ARG776 3.2 33.0 1.0
CA D:LEU777 3.4 37.3 1.0
CE D:MET790 3.5 27.5 1.0
C32 D:JBJ1103 3.6 32.5 1.0
C37 D:JBJ1103 3.6 35.8 1.0
C D:CYS775 3.8 32.5 1.0
N D:ARG776 3.8 30.5 1.0
O D:CYS775 3.8 35.0 1.0
CB D:CYS775 3.9 31.5 1.0
CA D:ARG776 3.9 31.7 1.0
SD D:MET790 4.0 38.0 1.0
CB D:LEU777 4.0 37.1 1.0
C38 D:JBJ1103 4.1 34.8 1.0
CB D:MET790 4.1 32.9 1.0
OG1 D:THR854 4.2 32.3 1.0
CA D:CYS775 4.5 30.1 1.0
CD1 D:LEU777 4.7 32.9 1.0
CG D:MET790 4.7 31.2 1.0
C02 D:JBJ1103 4.8 34.9 1.0
C D:LEU777 4.8 34.5 1.0
C09 D:JBJ1103 4.8 34.1 1.0
O D:HOH1234 4.9 31.1 1.0
CG D:LEU777 5.0 37.9 1.0

Fluorine binding site 2 out of 6 in 7jxp

Go back to Fluorine Binding Sites List in 7jxp
Fluorine binding site 2 out of 6 in the Egfr Kinase (T790M/V948R) in Complex with Osimertinib and Jbj-04-125- 02


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Egfr Kinase (T790M/V948R) in Complex with Osimertinib and Jbj-04-125- 02 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1103

b:35.1
occ:1.00
 F35 A:JBJ1103 0.0 35.1 1.0
C34 A:JBJ1103 1.4 33.5 1.0
C36 A:JBJ1103 2.4 35.6 1.0
C33 A:JBJ1103 2.4 31.6 1.0
O A:ARG776 3.0 33.0 1.0
C A:ARG776 3.0 32.3 1.0
N A:LEU777 3.0 30.8 1.0
CA A:LEU777 3.4 32.4 1.0
C37 A:JBJ1103 3.6 35.6 1.0
C32 A:JBJ1103 3.7 35.0 1.0
N A:ARG776 3.7 33.4 1.0
C A:CYS775 3.7 35.3 1.0
CE A:MET790 3.7 25.8 1.0
CA A:ARG776 3.8 32.3 1.0
O A:CYS775 3.8 34.1 1.0
CB A:CYS775 3.9 33.9 1.0
CB A:LEU777 3.9 34.0 1.0
SD A:MET790 4.1 36.7 1.0
C38 A:JBJ1103 4.1 32.2 1.0
CB A:MET790 4.1 30.3 1.0
OG1 A:THR854 4.4 34.8 1.0
CA A:CYS775 4.5 33.7 1.0
CD1 A:LEU777 4.6 30.9 1.0
C A:LEU777 4.7 35.4 1.0
O A:HOH1246 4.7 29.8 1.0
CG A:MET790 4.8 30.6 1.0
C02 A:JBJ1103 4.9 33.6 1.0
C09 A:JBJ1103 4.9 34.2 1.0
CG A:LEU777 5.0 35.4 1.0

Fluorine binding site 3 out of 6 in 7jxp

Go back to Fluorine Binding Sites List in 7jxp
Fluorine binding site 3 out of 6 in the Egfr Kinase (T790M/V948R) in Complex with Osimertinib and Jbj-04-125- 02


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Egfr Kinase (T790M/V948R) in Complex with Osimertinib and Jbj-04-125- 02 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1101

b:37.0
occ:1.00
 F35 C:JBJ1101 0.0 37.0 1.0
C34 C:JBJ1101 1.4 42.3 1.0
C33 C:JBJ1101 2.4 41.0 1.0
C36 C:JBJ1101 2.4 45.7 1.0
C C:ARG776 2.9 41.9 1.0
O C:ARG776 3.0 41.0 1.0
N C:LEU777 3.0 40.7 1.0
CA C:LEU777 3.5 42.5 1.0
CE C:MET790 3.5 40.2 1.0
C37 C:JBJ1101 3.6 45.5 1.0
N C:ARG776 3.6 37.4 1.0
C32 C:JBJ1101 3.6 42.2 1.0
C C:CYS775 3.7 39.7 1.0
CA C:ARG776 3.7 40.8 1.0
O C:CYS775 3.8 39.1 1.0
CB C:CYS775 3.9 38.8 1.0
CB C:LEU777 4.0 45.1 1.0
SD C:MET790 4.0 40.7 1.0
C38 C:JBJ1101 4.1 45.4 1.0
CB C:MET790 4.2 40.2 1.0
OG1 C:THR854 4.3 46.2 1.0
CA C:CYS775 4.4 35.5 1.0
CG C:MET790 4.8 42.8 1.0
CD1 C:LEU777 4.8 48.3 1.0
C02 C:JBJ1101 4.8 42.2 1.0
C C:LEU777 4.8 42.4 1.0
O C:MET766 4.8 48.9 0.5
C09 C:JBJ1101 4.9 43.9 1.0
O C:HOH1218 5.0 29.0 1.0
O C:MET766 5.0 49.1 0.5

Fluorine binding site 4 out of 6 in 7jxp

Go back to Fluorine Binding Sites List in 7jxp
Fluorine binding site 4 out of 6 in the Egfr Kinase (T790M/V948R) in Complex with Osimertinib and Jbj-04-125- 02


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Egfr Kinase (T790M/V948R) in Complex with Osimertinib and Jbj-04-125- 02 within 5.0Å range:
probe atom residue distance (Å) B Occ
F:F1103

b:30.7
occ:1.00
 F35 F:JBJ1103 0.0 30.7 1.0
C34 F:JBJ1103 1.4 34.6 1.0
C33 F:JBJ1103 2.4 32.3 1.0
C36 F:JBJ1103 2.4 35.9 1.0
C F:ARG776 3.1 34.9 1.0
N F:LEU777 3.1 33.4 1.0
O F:ARG776 3.1 30.5 1.0
CA F:LEU777 3.4 36.0 1.0
CE F:MET790 3.6 37.5 1.0
C37 F:JBJ1103 3.6 37.2 1.0
C32 F:JBJ1103 3.6 35.0 1.0
C F:CYS775 3.8 36.5 1.0
O F:CYS775 3.8 37.2 1.0
N F:ARG776 3.8 38.5 1.0
CA F:ARG776 3.8 35.9 1.0
CB F:CYS775 3.9 37.5 1.0
CB F:LEU777 4.0 36.1 1.0
SD F:MET790 4.0 42.0 1.0
C38 F:JBJ1103 4.1 34.4 1.0
CB F:MET790 4.2 34.4 1.0
OG1 F:THR854 4.3 40.5 1.0
CA F:CYS775 4.5 38.6 1.0
CG F:MET790 4.7 37.6 1.0
C F:LEU777 4.8 32.0 1.0
C02 F:JBJ1103 4.8 37.3 1.0
O F:HOH1222 4.9 33.7 1.0
C09 F:JBJ1103 4.9 35.0 1.0
CD1 F:LEU777 4.9 35.5 1.0

Fluorine binding site 5 out of 6 in 7jxp

Go back to Fluorine Binding Sites List in 7jxp
Fluorine binding site 5 out of 6 in the Egfr Kinase (T790M/V948R) in Complex with Osimertinib and Jbj-04-125- 02


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Egfr Kinase (T790M/V948R) in Complex with Osimertinib and Jbj-04-125- 02 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1103

b:30.1
occ:1.00
 F35 B:JBJ1103 0.0 30.1 1.0
C34 B:JBJ1103 1.4 29.8 1.0
C36 B:JBJ1103 2.4 34.2 1.0
C33 B:JBJ1103 2.4 31.8 1.0
N B:LEU777 3.1 32.2 1.0
C B:ARG776 3.2 32.4 1.0
O B:ARG776 3.2 34.7 1.0
CA B:LEU777 3.4 35.9 1.0
CE B:MET790 3.4 30.4 1.0
C37 B:JBJ1103 3.6 33.5 1.0
C32 B:JBJ1103 3.7 32.6 1.0
O B:CYS775 3.8 34.7 1.0
C B:CYS775 3.8 37.0 1.0
CB B:CYS775 3.9 36.0 1.0
N B:ARG776 3.9 35.3 1.0
CB B:LEU777 3.9 35.4 1.0
SD B:MET790 3.9 42.1 1.0
CA B:ARG776 4.0 34.4 1.0
C38 B:JBJ1103 4.1 33.9 1.0
CB B:MET790 4.2 32.9 1.0
OG1 B:THR854 4.3 34.9 1.0
CA B:CYS775 4.5 35.7 1.0
CD1 B:LEU777 4.7 33.6 1.0
CG B:MET790 4.7 34.4 1.0
C02 B:JBJ1103 4.8 36.1 1.0
C B:LEU777 4.8 35.5 1.0
O B:HOH1221 4.9 34.6 1.0
C09 B:JBJ1103 4.9 35.1 1.0
CG B:LEU777 4.9 37.4 1.0
O01 B:JBJ1103 5.0 38.1 1.0

Fluorine binding site 6 out of 6 in 7jxp

Go back to Fluorine Binding Sites List in 7jxp
Fluorine binding site 6 out of 6 in the Egfr Kinase (T790M/V948R) in Complex with Osimertinib and Jbj-04-125- 02


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Egfr Kinase (T790M/V948R) in Complex with Osimertinib and Jbj-04-125- 02 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F1101

b:46.5
occ:1.00
 F35 E:JBJ1101 0.0 46.5 1.0
C34 E:JBJ1101 1.4 48.6 1.0
C33 E:JBJ1101 2.3 51.5 1.0
C36 E:JBJ1101 2.4 53.4 1.0
N E:LEU777 3.0 45.5 1.0
C E:ARG776 3.1 43.6 1.0
O E:ARG776 3.3 43.0 1.0
CA E:LEU777 3.4 46.9 1.0
C32 E:JBJ1101 3.6 55.4 1.0
C37 E:JBJ1101 3.6 51.6 1.0
CE E:MET790 3.7 48.2 1.0
CB E:LEU777 3.8 49.6 1.0
N E:ARG776 3.9 50.6 1.0
CA E:ARG776 3.9 43.2 1.0
O E:CYS775 3.9 45.1 1.0
C E:CYS775 3.9 47.9 1.0
SD E:MET790 4.0 50.0 1.0
C38 E:JBJ1101 4.1 52.5 1.0
CB E:CYS775 4.1 48.4 1.0
CB E:MET790 4.2 46.4 1.0
OG1 E:THR854 4.6 52.1 1.0
CD1 E:LEU777 4.6 52.7 1.0
CA E:CYS775 4.7 45.6 1.0
CG E:MET790 4.7 51.1 1.0
C02 E:JBJ1101 4.7 56.5 1.0
C E:LEU777 4.8 48.3 1.0
C09 E:JBJ1101 4.8 59.1 1.0
CG E:LEU777 4.9 51.9 1.0
O01 E:JBJ1101 4.9 56.8 1.0
O E:MET766 5.0 48.5 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 (T790M/V948R) Kinase in Complex with Osimertinib and Jbj-04-125-02 To Be Published.
Page generated: Fri Aug 2 08:05:04 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