Fluorine in PDB 3w2p: Egfr Kinase Domain T790M/L858R Mutant with Compound 2

All present enzymatic activity of Egfr Kinase Domain T790M/L858R Mutant with Compound 2:
2.7.10.1;

The structure of Egfr Kinase Domain T790M/L858R Mutant with Compound 2, PDB code: 3w2p was solved by S.Sogabe, Y.Kawakita, S.Igaki, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.00 / 2.05
Space group	I 2 3
Cell size a, b, c (Å), α, β, γ (°)	144.980, 144.980, 144.980, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 20.6

The structure of Egfr Kinase Domain T790M/L858R Mutant with Compound 2 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Egfr Kinase Domain T790M/L858R Mutant with Compound 2 (pdb code 3w2p). 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/L858R Mutant with Compound 2, PDB code: 3w2p:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Egfr Kinase Domain T790M/L858R Mutant with Compound 2


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/L858R Mutant with Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:67.8 occ:1.00 F16 A:W2P1101 0.0 67.8 1.0 C15 A:W2P1101 1.4 63.2 1.0 F17 A:W2P1101 2.2 60.9 1.0 F18 A:W2P1101 2.2 63.5 1.0 C13 A:W2P1101 2.4 56.9 1.0 C14 A:W2P1101 2.9 51.9 1.0 C12 A:W2P1101 3.6 53.2 1.0 CD A:LYS745 3.8 51.2 1.0 NZ A:LYS745 3.8 49.1 1.0 CE A:LYS745 3.9 51.9 1.0 C8 A:W2P1101 4.2 47.5 1.0 O A:HOH2066 4.6 69.1 1.0 C5 A:W2P1101 4.7 44.3 1.0 C11 A:W2P1101 4.7 52.3 1.0 CD1 A:PHE723 4.8 77.7 1.0 CB A:PHE723 4.9 71.5 1.0 O A:HOH2045 5.0 50.2 1.0 C10 A:W2P1101 5.0 48.1 1.0 O A:HOH2052 5.0 52.4 1.0

Fluorine binding site 2 out of 3 in the Egfr Kinase Domain T790M/L858R Mutant with Compound 2


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/L858R Mutant with Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:60.9 occ:1.00 F17 A:W2P1101 0.0 60.9 1.0 C15 A:W2P1101 1.4 63.2 1.0 F16 A:W2P1101 2.2 67.8 1.0 F18 A:W2P1101 2.2 63.5 1.0 C13 A:W2P1101 2.4 56.9 1.0 C14 A:W2P1101 3.1 51.9 1.0 C12 A:W2P1101 3.3 53.2 1.0 CG1 A:ILE759 3.6 46.0 1.0 CD1 A:ILE759 3.7 48.9 1.0 CD A:LYS745 3.8 51.2 1.0 CE A:LYS745 3.9 51.9 1.0 CD2 A:LEU747 4.0 45.5 1.0 CG2 A:ILE759 4.1 43.9 1.0 CB A:PHE723 4.3 71.5 1.0 C8 A:W2P1101 4.3 47.5 1.0 C11 A:W2P1101 4.5 52.3 1.0 CB A:ILE759 4.5 45.9 1.0 NZ A:LYS745 4.6 49.1 1.0 CG A:LYS745 4.6 47.2 1.0 CG A:PHE723 4.7 75.0 1.0 CD1 A:PHE723 4.8 77.7 1.0 C10 A:W2P1101 4.9 48.1 1.0 CD1 A:LEU788 4.9 43.8 1.0

Fluorine binding site 3 out of 3 in the Egfr Kinase Domain T790M/L858R Mutant with Compound 2


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/L858R Mutant with Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:63.5 occ:1.00 F18 A:W2P1101 0.0 63.5 1.0 C15 A:W2P1101 1.4 63.2 1.0 F17 A:W2P1101 2.2 60.9 1.0 F16 A:W2P1101 2.2 67.8 1.0 C13 A:W2P1101 2.4 56.9 1.0 C12 A:W2P1101 2.8 53.2 1.0 C14 A:W2P1101 3.6 51.9 1.0 OE2 A:GLU762 3.7 43.7 1.0 CG1 A:ILE759 3.8 46.0 1.0 O A:HOH2089 3.9 50.8 1.0 O A:HOH2045 3.9 50.2 1.0 C11 A:W2P1101 4.1 52.3 1.0 CD1 A:ILE759 4.5 48.9 1.0 CD A:GLU762 4.6 44.0 1.0 C8 A:W2P1101 4.7 47.5 1.0 CB A:ILE759 4.8 45.9 1.0 CG2 A:ILE759 4.9 43.9 1.0 CD1 A:PHE723 4.9 77.7 1.0 C10 A:W2P1101 4.9 48.1 1.0

S.Sogabe, Y.Kawakita, S.Igaki, H.Iwata, H.Miki, D.R.Cary, T.Takagi, S.Takagi, Y.Ohta, T.Ishikawa. Structure-Based Approach For the Discovery of Pyrrolo[3,2-D]Pyrimidine-Based Egfr T790M/L858R Mutant Inhibitors. Acs Med.Chem.Lett. V. 4 201 2013.
ISSN: ISSN 1948-5875
PubMed: 24900643
DOI: 10.1021/ML300327Z