Fluorine in PDB 4i24: Structure of T790M Egfr Kinase Domain Co-Crystallized with Dacomitinib

All present enzymatic activity of Structure of T790M Egfr Kinase Domain Co-Crystallized with Dacomitinib:
2.7.10.1;

The structure of Structure of T790M Egfr Kinase Domain Co-Crystallized with Dacomitinib, PDB code: 4i24 was solved by K.S.Gajiwala, J.Feng, R.Ferre, K.Ryan, O.Brodsky, A.Stewart, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.55 / 1.80
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	35.848, 76.385, 77.961, 67.17, 80.53, 85.67
R / Rfree (%)	20.9 / 23.9

The structure of Structure of T790M Egfr Kinase Domain Co-Crystallized with Dacomitinib also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Structure of T790M Egfr Kinase Domain Co-Crystallized with Dacomitinib (pdb code 4i24). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of T790M Egfr Kinase Domain Co-Crystallized with Dacomitinib, PDB code: 4i24:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of T790M Egfr Kinase Domain Co-Crystallized with Dacomitinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of T790M Egfr Kinase Domain Co-Crystallized with Dacomitinib within 5.0Å range: probe atom residue distance (Å) B Occ A:F9001 b:27.2 occ:1.00 F21 A:1C99001 0.0 27.2 1.0 C18 A:1C99001 1.3 25.6 1.0 C19 A:1C99001 2.4 24.7 1.0 C17 A:1C99001 2.4 28.3 1.0 CL A:1C99001 3.0 31.7 1.0 O A:HOH9258 3.2 44.8 1.0 SD A:MET790 3.5 27.6 1.0 CD A:LYS745 3.5 37.5 1.0 CB A:LYS745 3.6 33.3 1.0 CD1 A:LEU788 3.6 28.8 1.0 C16 A:1C99001 3.7 25.1 1.0 C20 A:1C99001 3.7 24.3 1.0 CB A:LEU788 3.9 26.4 1.0 CG A:LYS745 4.1 36.2 1.0 C15 A:1C99001 4.2 24.2 1.0 CG A:LEU788 4.4 27.5 1.0 OD1 A:ASP855 4.5 32.1 1.0 CG A:MET790 4.5 25.8 1.0 CD1 A:LEU858 4.5 42.1 1.0 CE A:LYS745 4.8 41.1 1.0 CA A:LYS745 4.9 33.2 1.0 CE A:MET790 5.0 24.1 1.0

Fluorine binding site 2 out of 2 in the Structure of T790M Egfr Kinase Domain Co-Crystallized with Dacomitinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of T790M Egfr Kinase Domain Co-Crystallized with Dacomitinib within 5.0Å range: probe atom residue distance (Å) B Occ B:F9001 b:23.6 occ:1.00 F21 B:1C99001 0.0 23.6 1.0 C18 B:1C99001 1.3 22.3 1.0 C19 B:1C99001 2.4 21.3 1.0 C17 B:1C99001 2.4 23.1 1.0 CL B:1C99001 3.0 27.4 1.0 O B:HOH9145 3.0 37.9 1.0 SD B:MET790 3.5 27.3 1.0 CD1 B:LEU788 3.5 23.8 1.0 CB B:LYS745 3.6 28.1 1.0 CD B:LYS745 3.7 33.0 1.0 C16 B:1C99001 3.7 22.7 1.0 C20 B:1C99001 3.7 23.3 1.0 CB B:LEU788 3.8 22.8 1.0 C15 B:1C99001 4.2 21.0 1.0 CG B:LYS745 4.2 28.9 1.0 CG B:LEU788 4.3 22.7 1.0 CD1 B:LEU858 4.5 38.3 1.0 CG B:MET790 4.5 22.9 1.0 OD2 B:ASP855 4.7 32.5 1.0 CE B:LYS745 4.9 35.1 1.0 CA B:LYS745 5.0 27.6 1.0 CE B:MET790 5.0 23.0 1.0

K.S.Gajiwala, J.Feng, R.Ferre, K.Ryan, O.Brodsky, S.Weinrich, J.C.Kath, A.Stewart. Insights Into the Aberrant Activity of Mutant Egfr Kinase Domain and Drug Recognition. Structure V. 21 209 2013.
ISSN: ISSN 0969-2126
PubMed: 23273428
DOI: 10.1016/J.STR.2012.11.014