Fluorine in PDB 7jxi: Egfr Kinase (T790M/V948R) in Complex with Pf-06747775

All present enzymatic activity of Egfr Kinase (T790M/V948R) in Complex with Pf-06747775:
2.7.10.1;

The structure of Egfr Kinase (T790M/V948R) in Complex with Pf-06747775, PDB code: 7jxi 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)	85.50 / 3.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	70.63, 100.778, 87.155, 90, 101.17, 90
R / Rfree (%)	27.6 / 31.2

The binding sites of Fluorine atom in the Egfr Kinase (T790M/V948R) in Complex with Pf-06747775 (pdb code 7jxi). 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 Pf-06747775, PDB code: 7jxi:
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 Pf-06747775


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 Pf-06747775 within 5.0Å range: probe atom residue distance (Å) B Occ D:F1101 b:41.9 occ:1.00 F25 D:8BS1101 0.0 41.9 1.0 C2 D:8BS1101 1.4 47.2 1.0 C3 D:8BS1101 2.4 48.2 1.0 C1 D:8BS1101 2.4 40.9 1.0 C5 D:8BS1101 3.0 45.1 1.0 CG2 D:VAL726 3.3 45.3 1.0 N4 D:8BS1101 3.3 44.0 1.0 N26 D:8BS1101 3.7 46.6 1.0 C D:SER720 3.9 41.0 1.0 O D:GLY719 3.9 49.0 1.0 CB D:VAL726 3.9 43.6 1.0 C D:GLY719 3.9 50.4 1.0 N D:SER720 3.9 47.1 1.0 CA D:SER720 4.0 43.2 1.0 NZ D:LYS745 4.1 47.8 1.0 O D:SER720 4.2 42.6 1.0 N D:GLY721 4.2 41.6 1.0 O30 D:8BS1101 4.3 59.9 1.0 CE D:LYS745 4.4 52.8 1.0 C27 D:8BS1101 4.5 49.7 1.0 N D:VAL726 4.7 43.9 1.0 C6 D:8BS1101 4.7 48.5 1.0 CA D:GLY719 4.7 49.1 1.0 O D:GLY724 4.9 49.6 1.0 N11 D:8BS1101 4.9 40.1 1.0 CA D:VAL726 4.9 43.4 1.0 CA D:GLY721 5.0 41.7 1.0 CG1 D:VAL726 5.0 48.2 1.0

Fluorine binding site 2 out of 4 in the Egfr Kinase (T790M/V948R) in Complex with Pf-06747775


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 Pf-06747775 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:59.6 occ:1.00 F25 A:8BS1101 0.0 59.6 1.0 C2 A:8BS1101 1.4 60.0 1.0 C3 A:8BS1101 2.3 48.4 1.0 C1 A:8BS1101 2.4 58.8 1.0 C5 A:8BS1101 2.6 50.0 1.0 N4 A:8BS1101 2.8 47.8 1.0 CA A:GLY719 3.0 62.9 1.0 C A:GLY719 3.3 63.2 1.0 N A:GLY719 3.4 61.0 1.0 O A:GLY719 3.5 61.4 1.0 CB A:VAL726 3.6 59.4 1.0 N26 A:8BS1101 3.7 57.4 1.0 CG2 A:VAL726 3.8 62.1 1.0 N A:SER720 3.9 67.8 1.0 C A:LEU718 3.9 66.3 1.0 O A:LEU718 4.1 67.1 1.0 C6 A:8BS1101 4.1 51.6 1.0 CG1 A:VAL726 4.3 50.0 1.0 N11 A:8BS1101 4.5 45.7 1.0 CB A:LEU718 4.7 56.0 1.0 CA A:VAL726 4.8 58.5 1.0 N A:VAL726 4.8 63.8 1.0 C27 A:8BS1101 4.8 49.1 1.0 CA A:LEU718 4.9 63.0 1.0 O A:VAL726 5.0 64.2 1.0

Fluorine binding site 3 out of 4 in the Egfr Kinase (T790M/V948R) in Complex with Pf-06747775


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 Pf-06747775 within 5.0Å range: probe atom residue distance (Å) B Occ C:F1101 b:77.4 occ:1.00 F25 C:8BS1101 0.0 77.4 1.0 C2 C:8BS1101 1.4 68.1 1.0 C3 C:8BS1101 2.4 47.3 1.0 C1 C:8BS1101 2.4 63.3 1.0 C C:GLY719 2.8 59.5 1.0 N4 C:8BS1101 2.9 45.6 1.0 N C:SER720 3.0 57.5 1.0 C5 C:8BS1101 3.0 57.6 1.0 CA C:GLY719 3.1 65.7 1.0 O C:GLY719 3.3 60.1 1.0 N26 C:8BS1101 3.6 47.8 1.0 O C:SER720 3.7 84.9 1.0 CA C:SER720 3.7 60.4 1.0 C C:SER720 3.8 74.0 1.0 N C:GLY719 3.8 61.0 1.0 CG2 C:VAL726 3.8 52.3 1.0 CB C:VAL726 3.9 56.3 1.0 C6 C:8BS1101 4.3 53.8 1.0 C C:LEU718 4.4 55.5 1.0 O C:LEU718 4.5 57.9 1.0 N C:GLY721 4.6 69.6 1.0 N C:VAL726 4.7 57.4 1.0 N11 C:8BS1101 4.7 56.1 1.0 CG1 C:VAL726 4.7 51.4 1.0 C27 C:8BS1101 4.9 51.5 1.0 CA C:VAL726 4.9 56.2 1.0

Fluorine binding site 4 out of 4 in the Egfr Kinase (T790M/V948R) in Complex with Pf-06747775


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 Pf-06747775 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1101 b:60.5 occ:1.00 F25 B:8BS1101 0.0 60.5 1.0 C2 B:8BS1101 1.4 52.5 1.0 C3 B:8BS1101 2.3 41.6 1.0 C1 B:8BS1101 2.4 51.6 1.0 N4 B:8BS1101 2.7 38.1 1.0 C5 B:8BS1101 2.8 40.7 1.0 CG2 B:VAL726 3.2 58.2 1.0 CB B:VAL726 3.7 61.4 1.0 O B:SER720 3.7 59.4 1.0 N B:SER720 3.7 65.8 1.0 C B:GLY719 3.7 57.2 1.0 N26 B:8BS1101 3.7 50.7 1.0 C B:SER720 3.8 51.5 1.0 O B:GLY719 4.0 52.7 1.0 CA B:SER720 4.1 60.2 1.0 C6 B:8BS1101 4.1 54.3 1.0 CA B:GLY719 4.1 61.6 1.0 N B:GLY721 4.3 54.4 1.0 O30 B:8BS1101 4.3 57.1 1.0 CG1 B:VAL726 4.4 50.4 1.0 CZ B:PHE723 4.4 57.2 1.0 C27 B:8BS1101 4.5 45.7 1.0 N11 B:8BS1101 4.5 54.5 1.0 NH2 D:ARG962 4.6 61.8 1.0 N B:GLY719 4.7 61.4 1.0 CA B:GLY721 4.8 57.6 1.0 NH2 B:ARG841 4.9 38.1 1.0 CE2 B:PHE723 4.9 54.0 1.0 CA B:VAL726 4.9 54.6 1.0 N B:VAL726 5.0 58.9 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 (T790M/V948R) Kinase in Complex with Pf-06747775 To Be Published.