Fluorine in PDB 5fee: Egfr Kinase Domain T790M Mutant in Complex with A Covalent Aminobenzimidazole Inhibitor.

All present enzymatic activity of Egfr Kinase Domain T790M Mutant in Complex with A Covalent Aminobenzimidazole Inhibitor.:
2.7.10.1;

The structure of Egfr Kinase Domain T790M Mutant in Complex with A Covalent Aminobenzimidazole Inhibitor., PDB code: 5fee was solved by M.Didonato, G.Spraggon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	59.24 / 2.70
Space group	I 2 3
Cell size a, b, c (Å), α, β, γ (°)	145.097, 145.097, 145.097, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 22.9

The binding sites of Fluorine atom in the Egfr Kinase Domain T790M Mutant in Complex with A Covalent Aminobenzimidazole Inhibitor. (pdb code 5fee). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Egfr Kinase Domain T790M Mutant in Complex with A Covalent Aminobenzimidazole Inhibitor., PDB code: 5fee:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Egfr Kinase Domain T790M Mutant in Complex with A Covalent Aminobenzimidazole Inhibitor.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Egfr Kinase Domain T790M Mutant in Complex with A Covalent Aminobenzimidazole Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:88.6 occ:1.00 F18 A:5X41101 0.0 88.6 1.0 C17 A:5X41101 1.3 94.8 1.0 F19 A:5X41101 2.1 0.5 1.0 F20 A:5X41101 2.1 0.6 1.0 C16 A:5X41101 2.4 87.2 1.0 C21 A:5X41101 3.2 77.7 1.0 CD A:LYS745 3.2 75.1 1.0 C15 A:5X41101 3.3 82.6 1.0 CG2 A:VAL726 3.6 61.5 1.0 NZ A:LYS745 3.8 94.6 1.0 CE A:LYS745 4.1 83.0 1.0 CG A:LYS745 4.3 70.6 1.0 CB A:LYS745 4.3 73.1 1.0 C12 A:5X41101 4.4 75.0 1.0 CE A:MET790 4.4 75.3 1.0 C14 A:5X41101 4.5 78.5 1.0 CG1 A:VAL726 4.5 66.4 1.0 CB A:VAL726 4.7 69.4 1.0 SD A:MET790 4.7 76.8 1.0 C27 A:5X41101 4.9 93.4 1.0 C13 A:5X41101 4.9 76.9 1.0

Fluorine binding site 2 out of 3 in the Egfr Kinase Domain T790M Mutant in Complex with A Covalent Aminobenzimidazole Inhibitor.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Egfr Kinase Domain T790M Mutant in Complex with A Covalent Aminobenzimidazole Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:0.5 occ:1.00 F19 A:5X41101 0.0 0.5 1.0 C17 A:5X41101 1.3 94.8 1.0 F18 A:5X41101 2.1 88.6 1.0 F20 A:5X41101 2.1 0.6 1.0 C16 A:5X41101 2.3 87.2 1.0 C21 A:5X41101 2.8 77.7 1.0 C15 A:5X41101 3.5 82.6 1.0 C27 A:5X41101 3.8 93.4 1.0 C12 A:5X41101 4.1 75.0 1.0 C28 A:5X41101 4.4 98.1 1.0 CD1 A:LEU844 4.4 55.3 1.0 CG2 A:VAL726 4.5 61.5 1.0 C14 A:5X41101 4.6 78.5 1.0 OG1 A:THR854 4.8 87.8 1.0 C13 A:5X41101 4.9 76.9 1.0 CG2 A:THR854 4.9 72.1 1.0 C26 A:5X41101 4.9 77.9 1.0 N10 A:5X41101 4.9 60.4 1.0

Fluorine binding site 3 out of 3 in the Egfr Kinase Domain T790M Mutant in Complex with A Covalent Aminobenzimidazole Inhibitor.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Egfr Kinase Domain T790M Mutant in Complex with A Covalent Aminobenzimidazole Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:0.6 occ:1.00 F20 A:5X41101 0.0 0.6 1.0 C17 A:5X41101 1.4 94.8 1.0 F19 A:5X41101 2.1 0.5 1.0 F18 A:5X41101 2.1 88.6 1.0 C16 A:5X41101 2.5 87.2 1.0 C15 A:5X41101 2.8 82.6 1.0 OG1 A:THR854 3.5 87.8 1.0 C21 A:5X41101 3.7 77.7 1.0 NZ A:LYS745 3.8 94.6 1.0 C14 A:5X41101 4.2 78.5 1.0 N A:ASP855 4.5 92.9 1.0 CG2 A:THR854 4.5 72.1 1.0 CD A:LYS745 4.6 75.1 1.0 SD A:MET790 4.6 76.8 1.0 CB A:ASP855 4.6 0.4 1.0 CB A:THR854 4.6 76.7 1.0 CA A:ASP855 4.6 0.0 1.0 CE A:LYS745 4.8 83.0 1.0 CD1 A:LEU844 4.8 55.3 1.0 C12 A:5X41101 4.8 75.0 1.0

G.Lelais, R.Epple, T.H.Marsilje, Y.O.Long, M.Mcneill, B.Chen, W.Lu, J.Anumolu, S.Badiger, B.Bursulaya, M.Didonato, R.Fong, J.Juarez, J.Li, M.Manuia, D.E.Mason, P.Gordon, T.Groessl, K.Johnson, Y.Jia, S.Kasibhatla, C.Li, J.Isbell, G.Spraggon, S.Bender, P.Y.Michellys. Discovery of (R,E)-N-(7-Chloro-1-(1-[4-(Dimethylamino) But-2-Enoyl]Azepan-3-Yl)-1H-Benzo[D]Imidazol-2-Yl) -2-Methylisonicotinamide (EGF816), A Novel, Potent, and Wt Sparing Covalent Inhibitor of Oncogenic (L858R, EX19DEL) and Resistant (T790M) Egfr Mutants For the Treatment of Egfr Mutant Non-Small-Cell Lung Cancers. J.Med.Chem. V. 59 6671 2016.
ISSN: ISSN 0022-2623
PubMed: 27433829
DOI: 10.1021/ACS.JMEDCHEM.5B01985