Fluorine in PDB 3bel: X-Ray Structure of Egfr in Complex with Oxime Inhibitor

All present enzymatic activity of X-Ray Structure of Egfr in Complex with Oxime Inhibitor:
2.7.10.1;

The structure of X-Ray Structure of Egfr in Complex with Oxime Inhibitor, PDB code: 3bel was solved by M.C.Abad, G.Xu, M.P.Neeper, G.T.Struble, M.D.Gaul, P.J.Connolly, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.499, 67.686, 103.252, 90.00, 90.00, 90.00
R / Rfree (%)	24.1 / 28.1

The binding sites of Fluorine atom in the X-Ray Structure of Egfr in Complex with Oxime Inhibitor (pdb code 3bel). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the X-Ray Structure of Egfr in Complex with Oxime Inhibitor, PDB code: 3bel:

Fluorine binding site 1 out of 1 in the X-Ray Structure of Egfr in Complex with Oxime Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Structure of Egfr in Complex with Oxime Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:31.5 occ:1.00 F1 A:POX1 0.0 31.5 1.0 C3 A:POX1 1.3 31.7 1.0 C2 A:POX1 2.4 30.8 1.0 C4 A:POX1 2.4 31.2 1.0 OG1 A:THR790 3.1 29.8 1.0 C A:ARG776 3.2 38.6 1.0 O A:ARG776 3.2 37.2 1.0 CB A:CYS775 3.3 33.8 1.0 N A:LEU777 3.4 38.1 1.0 N A:ARG776 3.5 36.9 1.0 C A:CYS775 3.5 36.2 1.0 C5 A:POX1 3.7 29.9 1.0 C1 A:POX1 3.7 29.5 1.0 O A:CYS775 3.7 36.7 1.0 CA A:ARG776 3.7 39.0 1.0 CB A:THR790 3.8 28.4 1.0 CA A:LEU777 3.9 38.6 1.0 OG1 A:THR854 3.9 29.9 1.0 CA A:CYS775 4.0 35.2 1.0 C6 A:POX1 4.2 29.8 1.0 O A:HOH1030 4.2 33.3 1.0 CG2 A:THR790 4.5 26.0 1.0 CB A:LEU777 4.5 36.8 1.0 SG A:CYS775 4.8 40.1 1.0 N1 A:POX1 4.9 33.0 1.0 C7 A:POX1 4.9 31.8 1.0 CB A:THR854 5.0 28.9 1.0

G.Xu, L.L.Searle, T.V.Hughes, A.K.Beck, P.J.Connolly, M.C.Abad, M.P.Neeper, G.T.Struble, B.A.Springer, S.L.Emanuel, R.H.Gruninger, N.Pandey, M.Adams, S.Moreno-Mazza, A.R.Fuentes-Pesquera, S.A.Middleton, L.M.Greenberger. Discovery of Novel 4-Amino-6-Arylaminopyrimidine-5-Carbaldehyde Oximes As Dual Inhibitors of Egfr and Erbb-2 Protein Tyrosine Kinases. Bioorg.Med.Chem.Lett. V. 18 3495 2008.
ISSN: ISSN 0960-894X
PubMed: 18508264
DOI: 10.1016/J.BMCL.2008.05.024