Fluorine in PDB 3ekn: Insulin Receptor Kinase Complexed with An Inhibitor

All present enzymatic activity of Insulin Receptor Kinase Complexed with An Inhibitor:
2.7.10.1;

The structure of Insulin Receptor Kinase Complexed with An Inhibitor, PDB code: 3ekn was solved by S.Chamberlain, C.Atkins, F.Deanda, M.Dumble, R.Gerding, A.Groy, S.Korenchuk, R.Kumar, H.Lei, R.Mook, G.Moorthy, A.Redman, J.Rowland, L.Shewchuk, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	55.05 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	58.092, 69.522, 89.961, 90.00, 90.00, 90.00
R / Rfree (%)	21.1 / 27.4

The binding sites of Fluorine atom in the Insulin Receptor Kinase Complexed with An Inhibitor (pdb code 3ekn). 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 Insulin Receptor Kinase Complexed with An Inhibitor, PDB code: 3ekn:

Fluorine binding site 1 out of 1 in the Insulin Receptor Kinase Complexed with An Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Insulin Receptor Kinase Complexed with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:26.3 occ:1.00 F1 A:GS31 0.0 26.3 1.0 C14 A:GS31 1.4 27.5 1.0 C15 A:GS31 2.4 27.0 1.0 C13 A:GS31 2.4 25.8 1.0 N4 A:GS31 2.5 28.4 1.0 C16 A:GS31 2.7 27.9 1.0 O A:GLN1004 2.9 29.5 1.0 O A:HOH1341 3.0 27.4 1.0 O A:HOH1439 3.3 35.0 1.0 C12 A:GS31 3.6 25.3 1.0 C10 A:GS31 3.6 26.0 1.0 CA A:GLY1005 3.7 29.7 1.0 O2 A:GS31 3.7 30.4 1.0 C A:GLN1004 3.8 29.6 1.0 N A:GLY1005 4.1 29.4 1.0 C11 A:GS31 4.1 25.4 1.0 O A:HOH1342 4.1 23.3 1.0 C A:GLY1005 4.6 29.9 1.0 N3 A:GS31 4.8 25.0 1.0 CA A:GLN1004 5.0 29.8 1.0

S.D.Chamberlain, A.M.Redman, J.W.Wilson, F.Deanda, J.B.Shotwell, R.Gerding, H.Lei, B.Yang, K.L.Stevens, A.M.Hassell, L.M.Shewchuk, M.A.Leesnitzer, J.L.Smith, P.Sabbatini, C.Atkins, A.Groy, J.L.Rowand, R.Kumar, R.A.Mook, G.Moorthy, S.Patnaik. Optimization of 4,6-Bis-Anilino-1H-Pyrrolo[2,3-D]Pyrimidine Igf-1R Tyrosine Kinase Inhibitors Towards Jnk Selectivity. Bioorg.Med.Chem.Lett. V. 19 360 2009.
ISSN: ISSN 0960-894X
PubMed: 19071018
DOI: 10.1016/J.BMCL.2008.11.077