Fluorine in PDB 7jxw: Egfr Kinase (T790M/V948R) in Complex with Osimertinib and Jbj-09-063

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

The structure of Egfr Kinase (T790M/V948R) in Complex with Osimertinib and Jbj-09-063, PDB code: 7jxw 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)	65.64 / 2.50
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	170.248, 73.059, 119.068, 90, 118.57, 90
R / Rfree (%)	27.4 / 31.9

The binding sites of Fluorine atom in the Egfr Kinase (T790M/V948R) in Complex with Osimertinib and Jbj-09-063 (pdb code 7jxw). 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 Osimertinib and Jbj-09-063, PDB code: 7jxw:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Egfr Kinase (T790M/V948R) in Complex with Osimertinib and 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 Osimertinib and Jbj-09-063 within 5.0Å range: probe atom residue distance (Å) B Occ D:F1302 b:75.7 occ:1.00 F36 D:VNS1302 0.0 75.7 1.0 C35 D:VNS1302 1.3 63.5 1.0 C37 D:VNS1302 2.4 48.8 1.0 C34 D:VNS1302 2.4 64.2 1.0 O D:ARG776 3.1 72.0 1.0 C D:ARG776 3.2 72.5 1.0 N D:LEU777 3.3 75.2 1.0 CE D:MET790 3.3 77.2 1.0 CA D:LEU777 3.5 77.7 1.0 SD D:MET790 3.6 79.0 1.0 C38 D:VNS1302 3.6 49.9 1.0 C33 D:VNS1302 3.7 47.6 1.0 CB D:MET790 3.8 76.7 1.0 CB D:CYS775 3.9 77.7 1.0 N D:ARG776 3.9 69.1 1.0 CA D:ARG776 4.0 70.3 1.0 C D:CYS775 4.0 69.7 1.0 CB D:LEU777 4.1 81.4 1.0 C39 D:VNS1302 4.1 32.1 1.0 O D:CYS775 4.2 71.4 1.0 CG D:MET790 4.4 78.3 1.0 OG1 D:THR854 4.5 73.2 1.0 CA D:CYS775 4.6 68.6 1.0 O D:HOH1404 4.7 51.5 1.0 CD1 D:LEU777 4.7 85.7 1.0 C02 D:VNS1302 4.8 56.7 1.0 C D:LEU777 4.8 76.6 1.0 O01 D:VNS1302 4.9 47.2 1.0 C09 D:VNS1302 5.0 40.2 1.0

Fluorine binding site 2 out of 4 in the Egfr Kinase (T790M/V948R) in Complex with Osimertinib and 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 Osimertinib and Jbj-09-063 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1302 b:46.2 occ:1.00 F36 A:VNS1302 0.0 46.2 1.0 C35 A:VNS1302 1.3 41.4 1.0 C34 A:VNS1302 2.4 32.8 1.0 C37 A:VNS1302 2.4 48.0 1.0 N A:LEU777 3.0 48.8 1.0 C A:ARG776 3.2 47.7 1.0 CA A:LEU777 3.4 49.9 1.0 O A:ARG776 3.5 47.0 1.0 CB A:LEU777 3.6 52.7 1.0 C38 A:VNS1302 3.6 39.1 1.0 C33 A:VNS1302 3.6 35.8 1.0 O A:CYS775 3.8 45.4 1.0 CA A:ARG776 3.8 47.2 1.0 N A:ARG776 3.9 46.1 1.0 C A:CYS775 3.9 45.7 1.0 C39 A:VNS1302 4.1 41.0 1.0 CB A:CYS775 4.1 60.4 1.0 CE A:MET790 4.3 50.3 1.0 SD A:MET790 4.4 50.3 1.0 CB A:MET790 4.4 47.9 1.0 CD1 A:LEU777 4.6 52.0 1.0 CA A:CYS775 4.7 46.6 1.0 CG A:LEU777 4.8 59.3 1.0 OG1 A:THR854 4.8 54.2 1.0 O A:MET766 4.8 52.9 1.0 C A:LEU777 4.9 51.1 1.0 C02 A:VNS1302 4.9 29.4 1.0 C09 A:VNS1302 4.9 37.6 1.0 CG A:MET790 5.0 49.0 1.0 N03 A:VNS1302 5.0 45.2 1.0

Fluorine binding site 3 out of 4 in the Egfr Kinase (T790M/V948R) in Complex with Osimertinib and 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 Osimertinib and Jbj-09-063 within 5.0Å range: probe atom residue distance (Å) B Occ C:F1302 b:42.2 occ:1.00 F36 C:VNS1302 0.0 42.2 1.0 C35 C:VNS1302 1.3 37.4 1.0 C37 C:VNS1302 2.4 36.2 1.0 C34 C:VNS1302 2.4 29.7 1.0 C C:ARG776 3.0 34.5 1.0 N C:LEU777 3.1 34.6 1.0 O C:ARG776 3.2 34.9 1.0 CA C:LEU777 3.4 35.4 1.0 C38 C:VNS1302 3.6 31.7 1.0 C33 C:VNS1302 3.7 32.1 1.0 N C:ARG776 3.7 34.5 1.0 CA C:ARG776 3.8 33.9 1.0 C C:CYS775 3.9 42.3 1.0 CB C:CYS775 3.9 52.4 1.0 CB C:LEU777 4.0 36.0 1.0 CE C:MET790 4.0 44.8 1.0 O C:CYS775 4.1 44.2 1.0 C39 C:VNS1302 4.1 27.8 1.0 OG1 C:THR854 4.1 49.7 1.0 SD C:MET790 4.2 40.7 1.0 CB C:MET790 4.3 38.7 1.0 CA C:CYS775 4.6 35.9 1.0 O C:MET766 4.7 44.9 1.0 O C:HOH1404 4.8 29.9 1.0 C C:LEU777 4.8 34.8 1.0 CD1 C:LEU777 4.8 38.3 1.0 CG C:MET790 4.9 43.0 1.0 C09 C:VNS1302 5.0 24.1 1.0 C02 C:VNS1302 5.0 39.7 1.0

Fluorine binding site 4 out of 4 in the Egfr Kinase (T790M/V948R) in Complex with Osimertinib and 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 Osimertinib and Jbj-09-063 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1302 b:45.4 occ:1.00 F36 B:VNS1302 0.0 45.4 1.0 C35 B:VNS1302 1.3 36.0 1.0 C37 B:VNS1302 2.3 42.1 1.0 C34 B:VNS1302 2.4 18.1 1.0 N B:LEU777 3.1 38.4 1.0 C B:ARG776 3.2 36.1 1.0 O B:ARG776 3.3 41.9 1.0 CA B:LEU777 3.4 47.9 1.0 C38 B:VNS1302 3.6 26.1 1.0 CE B:MET790 3.6 33.3 1.0 C33 B:VNS1302 3.6 27.7 1.0 O B:CYS775 3.7 29.8 1.0 CB B:LEU777 3.8 43.2 1.0 N B:ARG776 3.8 31.1 1.0 C B:CYS775 3.8 29.4 1.0 CA B:ARG776 3.8 33.6 1.0 SD B:MET790 4.0 69.1 1.0 CB B:CYS775 4.1 31.3 1.0 C39 B:VNS1302 4.1 27.9 1.0 CB B:MET790 4.3 39.3 1.0 CD1 B:LEU777 4.5 46.7 1.0 CA B:CYS775 4.6 38.1 1.0 OG1 B:THR854 4.7 31.5 1.0 CG B:LEU777 4.8 46.9 1.0 O B:MET766 4.8 43.8 1.0 CG B:MET790 4.9 39.0 1.0 C B:LEU777 4.9 49.0 1.0 C09 B:VNS1302 4.9 37.5 1.0 C02 B:VNS1302 5.0 35.1 1.0

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 Osimertinib and Jbj-09-063 To Be Published.