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

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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 Aug 2 08:05:49 2024

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