Fluorine in PDB 3w32: Egfr Kinase Domain Complexed with Compound 20A

All present enzymatic activity of Egfr Kinase Domain Complexed with Compound 20A:
2.7.10.1;

The structure of Egfr Kinase Domain Complexed with Compound 20A, PDB code: 3w32 was solved by S.Sogabe, Y.Kawakita, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.00 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	46.443, 68.306, 103.273, 90.00, 90.00, 90.00
R / Rfree (%)	20 / 23.6

The structure of Egfr Kinase Domain Complexed with Compound 20A also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Egfr Kinase Domain Complexed with Compound 20A (pdb code 3w32). 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 Complexed with Compound 20A, PDB code: 3w32:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Egfr Kinase Domain Complexed with Compound 20A


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 Complexed with Compound 20A within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:35.1 occ:1.00 F35 A:W321101 0.0 35.1 1.0 C25 A:W321101 1.4 27.6 1.0 F36 A:W321101 2.1 34.1 1.0 F37 A:W321101 2.2 32.1 1.0 C10 A:W321101 2.4 25.9 1.0 CE1 A:PHE856 2.9 33.4 1.0 C2 A:W321101 3.1 30.3 1.0 O A:CYS775 3.2 35.8 1.0 OG1 A:THR854 3.2 25.5 1.0 CZ A:PHE856 3.3 31.1 1.0 C6 A:W321101 3.3 28.6 1.0 CB A:CYS775 3.4 29.3 1.0 C A:CYS775 3.6 31.1 1.0 CA A:THR854 3.7 27.2 1.0 CD1 A:PHE856 3.8 39.4 1.0 N A:ASP855 3.9 26.2 1.0 CB A:THR854 4.0 24.7 1.0 CA A:CYS775 4.1 33.0 1.0 N A:ARG776 4.2 27.9 1.0 C A:THR854 4.3 28.1 1.0 CE2 A:PHE856 4.3 41.4 1.0 O A:ILE853 4.3 31.7 1.0 C1 A:W321101 4.4 31.5 1.0 CA A:ARG776 4.4 26.2 1.0 C12 A:W321101 4.5 32.5 1.0 O A:HOH2010 4.6 31.5 1.0 N A:CYS775 4.6 31.1 1.0 C A:ARG776 4.6 25.1 1.0 CG A:PHE856 4.7 37.4 1.0 N A:LEU777 4.8 32.8 1.0 N A:THR854 4.9 25.2 1.0 C4 A:W321101 4.9 30.0 1.0 CD2 A:PHE856 4.9 35.1 1.0 SG A:CYS775 4.9 36.3 1.0

Fluorine binding site 2 out of 3 in the Egfr Kinase Domain Complexed with Compound 20A


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 Complexed with Compound 20A within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:34.1 occ:1.00 F36 A:W321101 0.0 34.1 1.0 C25 A:W321101 1.3 27.6 1.0 F35 A:W321101 2.1 35.1 1.0 F37 A:W321101 2.2 32.1 1.0 C10 A:W321101 2.3 25.9 1.0 C6 A:W321101 2.6 28.6 1.0 OG1 A:THR790 3.4 34.0 1.0 C A:ARG776 3.5 25.1 1.0 O A:ARG776 3.5 28.6 1.0 N A:LEU777 3.6 32.8 1.0 C2 A:W321101 3.6 30.3 1.0 OG1 A:THR854 3.8 25.5 1.0 CB A:THR790 3.9 30.0 1.0 CB A:CYS775 3.9 29.3 1.0 N A:ARG776 3.9 27.9 1.0 CA A:ARG776 4.0 26.2 1.0 CA A:LEU777 4.0 39.5 1.0 O A:HOH2010 4.0 31.5 1.0 C12 A:W321101 4.0 32.5 1.0 C A:CYS775 4.0 31.1 1.0 O A:CYS775 4.1 35.8 1.0 CD1 A:LEU777 4.4 35.2 1.0 CB A:LEU777 4.5 37.8 1.0 CG2 A:THR790 4.5 31.2 1.0 CA A:CYS775 4.7 33.0 1.0 O A:HOH2027 4.7 33.8 1.0 C1 A:W321101 4.7 31.5 1.0 C4 A:W321101 4.8 30.0 1.0 O34 A:W321101 4.9 30.2 1.0 CZ A:PHE856 4.9 31.1 1.0 CE1 A:PHE856 4.9 33.4 1.0 CB A:THR854 5.0 24.7 1.0

Fluorine binding site 3 out of 3 in the Egfr Kinase Domain Complexed with Compound 20A


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 Complexed with Compound 20A within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:32.1 occ:1.00 F37 A:W321101 0.0 32.1 1.0 C25 A:W321101 1.4 27.6 1.0 F35 A:W321101 2.2 35.1 1.0 F36 A:W321101 2.2 34.1 1.0 C10 A:W321101 2.3 25.9 1.0 C2 A:W321101 2.8 30.3 1.0 CZ A:PHE856 3.2 31.1 1.0 N A:LEU777 3.2 32.8 1.0 C6 A:W321101 3.5 28.6 1.0 O A:MET766 3.6 34.5 1.0 O A:CYS775 3.6 35.8 1.0 C A:ARG776 3.6 25.1 1.0 CE1 A:PHE856 3.7 33.4 1.0 CA A:ARG776 3.7 26.2 1.0 CE2 A:PHE856 3.8 41.4 1.0 CB A:LEU777 3.9 37.8 1.0 CA A:LEU777 3.9 39.5 1.0 CB A:MET766 3.9 31.5 1.0 C A:CYS775 4.1 31.1 1.0 C1 A:W321101 4.1 31.5 1.0 N A:ARG776 4.2 27.9 1.0 C A:MET766 4.2 32.1 1.0 O A:ARG776 4.4 28.6 1.0 CA A:MET766 4.4 27.2 1.0 CD1 A:LEU777 4.6 35.2 1.0 C12 A:W321101 4.6 32.5 1.0 CD1 A:PHE856 4.7 39.4 1.0 CD2 A:PHE856 4.7 35.1 1.0 CG A:MET766 4.8 36.4 1.0 CG A:LEU777 4.8 41.9 1.0 C4 A:W321101 4.9 30.0 1.0 CB A:CYS775 5.0 29.3 1.0

Y.Kawakita, M.Seto, T.Ohashi, T.Tamura, T.Yusa, H.Miki, H.Iwata, H.Kamiguchi, T.Tanaka, S.Sogabe, Y.Ohta, T.Ishikawa. Design and Synthesis of Novel Pyrimido[4,5-B]Azepine Derivatives As HER2/Egfr Dual Inhibitors Bioorg.Med.Chem. V. 21 2250 2013.
ISSN: ISSN 0968-0896
PubMed: 23490150
DOI: 10.1016/J.BMC.2013.02.014