Fluorine in PDB 7jxq: Egfr Kinase (T790M/V948R) in Complex with Allosteric Inhibitor Jbj-09- 063

Enzymatic activity of Egfr Kinase (T790M/V948R) in Complex with Allosteric Inhibitor Jbj-09- 063

All present enzymatic activity of Egfr Kinase (T790M/V948R) in Complex with Allosteric Inhibitor Jbj-09- 063:
2.7.10.1;

Protein crystallography data

The structure of Egfr Kinase (T790M/V948R) in Complex with Allosteric Inhibitor Jbj-09- 063, PDB code: 7jxq 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) 66.69 / 1.83
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 57.318, 74.598, 150.569, 90, 98.69, 90
R / Rfree (%) 18.4 / 21.8

Other elements in 7jxq:

The structure of Egfr Kinase (T790M/V948R) in Complex with Allosteric Inhibitor Jbj-09- 063 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 Allosteric Inhibitor Jbj-09- 063 (pdb code 7jxq). 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 Kinase (T790M/V948R) in Complex with Allosteric Inhibitor Jbj-09- 063, PDB code: 7jxq:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 7jxq

Go back to Fluorine Binding Sites List in 7jxq
Fluorine binding site 1 out of 4 in the Egfr Kinase (T790M/V948R) in Complex with 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 Kinase (T790M/V948R) in Complex with Allosteric Inhibitor Jbj-09- 063 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F1103

b:28.2
occ:1.00
 F36 D:VNS1103 0.0 28.2 1.0
C35 D:VNS1103 1.3 30.7 1.0
C34 D:VNS1103 2.4 27.0 1.0
C37 D:VNS1103 2.4 26.6 1.0
N D:LEU777 3.0 27.5 1.0
C D:ARG776 3.1 26.2 1.0
O D:ARG776 3.2 27.6 1.0
CA D:LEU777 3.3 25.4 1.0
CE D:MET790 3.7 25.2 1.0
C38 D:VNS1103 3.7 26.4 1.0
C33 D:VNS1103 3.7 29.0 1.0
O D:CYS775 3.7 28.1 1.0
C D:CYS775 3.8 34.7 1.0
CB D:LEU777 3.9 24.5 1.0
N D:ARG776 3.9 30.6 1.0
CA D:ARG776 3.9 28.5 1.0
CB D:CYS775 4.0 26.9 1.0
SD D:MET790 4.0 32.1 1.0
CB D:MET790 4.1 23.6 1.0
C39 D:VNS1103 4.1 28.0 1.0
OG1 D:THR854 4.4 25.5 1.0
CA D:CYS775 4.6 27.2 1.0
CD1 D:LEU777 4.7 27.7 1.0
C D:LEU777 4.7 27.0 1.0
O D:HOH1224 4.7 26.4 1.0
CG D:MET790 4.8 24.1 1.0
C02 D:VNS1103 4.9 28.9 1.0
CG D:LEU777 4.9 29.1 1.0
C09 D:VNS1103 5.0 27.3 1.0

Fluorine binding site 2 out of 4 in 7jxq

Go back to Fluorine Binding Sites List in 7jxq
Fluorine binding site 2 out of 4 in the Egfr Kinase (T790M/V948R) in Complex with 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 Kinase (T790M/V948R) in Complex with Allosteric Inhibitor Jbj-09- 063 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1102

b:29.4
occ:1.00
 F36 A:VNS1102 0.0 29.4 1.0
C35 A:VNS1102 1.3 24.4 1.0
C34 A:VNS1102 2.4 29.6 1.0
C37 A:VNS1102 2.4 27.6 1.0
N A:LEU777 3.0 30.0 1.0
C A:ARG776 3.1 28.5 1.0
O A:ARG776 3.3 27.1 1.0
CA A:LEU777 3.4 27.7 1.0
CE A:MET790 3.6 25.7 1.0
C33 A:VNS1102 3.6 25.0 1.0
O A:CYS775 3.6 29.4 1.0
C38 A:VNS1102 3.6 30.1 1.0
C A:CYS775 3.8 33.2 1.0
CB A:LEU777 3.9 27.6 1.0
N A:ARG776 3.9 28.3 1.0
CB A:CYS775 3.9 30.4 1.0
CA A:ARG776 3.9 32.0 1.0
SD A:MET790 4.0 29.7 1.0
C39 A:VNS1102 4.1 29.7 1.0
CB A:MET790 4.2 26.2 1.0
OG1 A:THR854 4.4 28.1 1.0
CA A:CYS775 4.5 28.4 1.0
CD1 A:LEU777 4.7 36.3 1.0
C A:LEU777 4.8 27.2 1.0
O A:HOH1230 4.8 29.6 1.0
CG A:MET790 4.8 23.0 1.0
C09 A:VNS1102 4.9 30.1 1.0
CG A:LEU777 4.9 35.9 1.0
C02 A:VNS1102 5.0 34.8 1.0

Fluorine binding site 3 out of 4 in 7jxq

Go back to Fluorine Binding Sites List in 7jxq
Fluorine binding site 3 out of 4 in the Egfr Kinase (T790M/V948R) in Complex with 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 Kinase (T790M/V948R) in Complex with Allosteric Inhibitor Jbj-09- 063 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1103

b:31.3
occ:1.00
 F36 B:VNS1103 0.0 31.3 1.0
C35 B:VNS1103 1.3 28.8 1.0
C34 B:VNS1103 2.4 33.6 1.0
C37 B:VNS1103 2.4 26.8 1.0
N B:LEU777 3.0 29.5 1.0
C B:ARG776 3.1 27.1 1.0
O B:ARG776 3.2 29.2 1.0
CA B:LEU777 3.4 23.7 1.0
O B:CYS775 3.6 29.8 1.0
C38 B:VNS1103 3.7 27.9 1.0
C33 B:VNS1103 3.7 28.1 1.0
CE B:MET790 3.7 24.3 1.0
C B:CYS775 3.7 32.5 1.0
N B:ARG776 3.8 27.0 1.0
CA B:ARG776 3.9 29.1 1.0
CB B:LEU777 3.9 29.1 1.0
CB B:CYS775 3.9 28.5 1.0
SD B:MET790 4.0 30.3 1.0
C39 B:VNS1103 4.1 32.5 1.0
CB B:MET790 4.2 27.8 1.0
OG1 B:THR854 4.5 28.2 1.0
CA B:CYS775 4.5 27.8 1.0
C B:LEU777 4.8 27.2 1.0
CD1 B:LEU777 4.8 31.0 1.0
CG B:MET790 4.8 28.7 1.0
O B:HOH1243 4.9 28.8 1.0
C09 B:VNS1103 5.0 31.0 1.0
C02 B:VNS1103 5.0 30.9 1.0
CG B:LEU777 5.0 33.9 1.0

Fluorine binding site 4 out of 4 in 7jxq

Go back to Fluorine Binding Sites List in 7jxq
Fluorine binding site 4 out of 4 in the Egfr Kinase (T790M/V948R) in Complex with 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 Kinase (T790M/V948R) in Complex with Allosteric Inhibitor Jbj-09- 063 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1102

b:31.9
occ:1.00
 F36 C:VNS1102 0.0 31.9 1.0
C35 C:VNS1102 1.3 28.8 1.0
C37 C:VNS1102 2.4 34.6 1.0
C34 C:VNS1102 2.4 29.6 1.0
N C:LEU777 3.1 27.5 1.0
C C:ARG776 3.1 26.5 1.0
O C:ARG776 3.3 28.7 1.0
CA C:LEU777 3.4 28.1 1.0
CE C:MET790 3.6 29.6 1.0
O C:CYS775 3.6 30.1 1.0
C38 C:VNS1102 3.6 29.5 1.0
C33 C:VNS1102 3.7 31.4 1.0
C C:CYS775 3.8 33.1 1.0
N C:ARG776 3.9 31.8 1.0
CB C:CYS775 3.9 33.2 1.0
CB C:LEU777 3.9 28.8 1.0
SD C:MET790 3.9 31.9 1.0
CA C:ARG776 4.0 33.4 1.0
C39 C:VNS1102 4.1 33.2 1.0
CB C:MET790 4.2 27.3 1.0
OG1 C:THR854 4.4 30.5 1.0
CA C:CYS775 4.5 31.6 1.0
CD1 C:LEU777 4.7 37.4 1.0
CG C:MET790 4.7 30.4 1.0
C C:LEU777 4.8 28.8 1.0
O C:HOH1276 4.9 30.9 1.0
C02 C:VNS1102 4.9 30.0 1.0
C09 C:VNS1102 5.0 32.2 1.0
CG C:LEU777 5.0 35.1 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 Kinase (T790M/V948R) in Complex with Allosteric Inhibitor Jbj-09-063 To Be Published.
Page generated: Fri Sep 24 13:23:35 2021

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy