Fluorine in PDB 2yiy: Crystal Structure of Compound 8 Bound to TAK1-Tab

All present enzymatic activity of Crystal Structure of Compound 8 Bound to TAK1-Tab:
2.7.11.25;

The structure of Crystal Structure of Compound 8 Bound to TAK1-Tab, PDB code: 2yiy was solved by D.G.Brown, C.Phillips, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.04 / 2.49
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	58.401, 133.422, 145.769, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 24.5

The binding sites of Fluorine atom in the Crystal Structure of Compound 8 Bound to TAK1-Tab (pdb code 2yiy). 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 Crystal Structure of Compound 8 Bound to TAK1-Tab, PDB code: 2yiy:

Fluorine binding site 1 out of 1 in the Crystal Structure of Compound 8 Bound to TAK1-Tab


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Compound 8 Bound to TAK1-Tab within 5.0Å range: probe atom residue distance (Å) B Occ A:F4000 b:40.4 occ:1.00 F32 A:YIY4000 0.0 40.4 1.0 CAG A:YIY4000 1.3 40.3 1.0 CAM A:YIY4000 2.3 39.7 1.0 CBA A:YIY4000 2.4 38.7 1.0 CA A:GLU77 3.4 36.9 1.0 CG1 A:VAL76 3.4 40.9 1.0 N A:GLU77 3.4 39.5 1.0 CBD A:YIY4000 3.6 39.4 1.0 C A:VAL76 3.6 45.1 1.0 CAF A:YIY4000 3.7 38.8 1.0 O A:VAL76 3.7 45.1 1.0 O A:HOH2013 3.9 54.7 1.0 CB A:GLU77 3.9 37.1 1.0 O A:HOH2017 4.0 47.4 1.0 NE2 A:GLN80 4.0 74.7 1.0 CAL A:YIY4000 4.1 40.0 1.0 CB A:VAL76 4.2 43.2 1.0 CD A:GLN80 4.3 74.6 1.0 CB A:GLN80 4.5 41.1 1.0 OE1 A:GLN80 4.5 68.5 1.0 O A:HOH2045 4.5 40.5 1.0 CA A:VAL76 4.5 41.2 1.0 C A:GLU77 4.6 41.7 1.0 CG A:GLU77 4.6 37.5 1.0 NBH A:YIY4000 4.7 40.9 1.0 O A:GLU77 4.8 40.8 1.0 O A:ALA73 4.9 41.8 1.0

M.P.Green, A.Bell, K.Bess, D.G.Brown, K.Campany, P.Dodd, C.Hewson, S.J.Hughes, I.Kilty, C.Phillips, R.T.Smith, W.V.Hoorn, L.Jones. The Discovery and Synthesis of Selective Dfg-Out Tak-1 Inhibitors To Be Published.