Fluorine in PDB 3nax: PDK1 in Complex with Inhibitor MP7

All present enzymatic activity of PDK1 in Complex with Inhibitor MP7:
2.7.11.1;

The structure of PDK1 in Complex with Inhibitor MP7, PDB code: 3nax was solved by Y.Yan, S.K.Munshi, T.Allison, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	11.41 / 1.75
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	44.668, 44.943, 42.204, 109.27, 90.50, 62.43
R / Rfree (%)	16.4 / 19.5

The binding sites of Fluorine atom in the PDK1 in Complex with Inhibitor MP7 (pdb code 3nax). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the PDK1 in Complex with Inhibitor MP7, PDB code: 3nax:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the PDK1 in Complex with Inhibitor MP7


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of PDK1 in Complex with Inhibitor MP7 within 5.0Å range: probe atom residue distance (Å) B Occ A:F363 b:18.4 occ:1.00 F A:MP7363 0.0 18.4 1.0 C10 A:MP7363 1.3 13.6 1.0 C11 A:MP7363 2.3 11.2 1.0 C9 A:MP7363 2.4 13.1 1.0 F12 A:MP7363 2.7 14.8 1.0 CD2 A:HIS203 3.3 14.3 1.0 CE1 A:PHE142 3.4 20.5 1.0 CD1 A:PHE142 3.4 19.1 1.0 CG2 A:ILE221 3.4 13.0 1.0 C6 A:MP7363 3.6 10.4 1.0 C8 A:MP7363 3.7 14.0 1.0 CD2 A:LEU196 3.9 16.9 1.0 NE2 A:HIS203 4.0 14.6 1.0 C7 A:MP7363 4.1 13.8 1.0 CB A:ILE221 4.2 13.3 1.0 O A:THR222 4.2 12.7 1.0 O A:ILE221 4.3 12.5 1.0 CD1 A:LEU196 4.3 18.1 1.0 C A:THR222 4.4 12.7 1.0 CG A:HIS203 4.4 13.4 1.0 C A:ILE221 4.5 12.7 1.0 CZ A:PHE142 4.6 20.2 1.0 N A:ASP223 4.7 10.1 1.0 CB A:ASP223 4.7 10.4 1.0 CG A:PHE142 4.7 15.8 1.0 C5 A:MP7363 4.7 13.1 1.0 CG A:LEU196 4.8 16.9 1.0 N A:THR222 4.9 10.2 1.0 CB A:HIS203 4.9 10.2 1.0 CA A:ASP223 4.9 8.7 1.0 CA A:ILE221 5.0 10.5 1.0

Fluorine binding site 2 out of 2 in the PDK1 in Complex with Inhibitor MP7


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of PDK1 in Complex with Inhibitor MP7 within 5.0Å range: probe atom residue distance (Å) B Occ A:F363 b:14.8 occ:1.00 F12 A:MP7363 0.0 14.8 1.0 C9 A:MP7363 1.3 13.1 1.0 C10 A:MP7363 2.4 13.6 1.0 C8 A:MP7363 2.4 14.0 1.0 F A:MP7363 2.7 18.4 1.0 CB A:ALA227 3.2 10.9 1.0 CD2 A:LEU196 3.4 16.9 1.0 CD1 A:LEU196 3.6 18.1 1.0 C11 A:MP7363 3.6 11.2 1.0 C7 A:MP7363 3.6 13.8 1.0 CG2 A:ILE201 3.7 14.9 1.0 CD2 A:HIS203 3.8 14.3 1.0 CG A:LEU196 4.0 16.9 1.0 C6 A:MP7363 4.1 10.4 1.0 CA A:HIS203 4.3 9.7 1.0 CG A:HIS203 4.3 13.4 1.0 CB A:HIS203 4.3 10.2 1.0 CB A:ASP223 4.4 10.4 1.0 CA A:ALA227 4.6 10.7 1.0 CG A:ASP223 4.7 12.7 1.0 N A:HIS203 4.7 10.0 1.0 NE2 A:HIS203 4.7 14.6 1.0 O A:ILE202 4.8 13.5 1.0 OD1 A:ASP223 4.8 13.4 1.0 C A:ILE202 5.0 13.4 1.0

K.Nagashima, S.D.Shumway, S.Sathyanarayanan, A.H.Chen, B.Dolinski, Y.Xu, H.Keilhack, T.Nguyen, M.Wiznerowicz, L.Li, B.A.Lutterbach, A.Chi, C.Paweletz, T.Allison, Y.Yan, S.K.Munshi, A.Klippel, M.Kraus, E.V.Bobkova, S.Deshmukh, Z.Xu, U.Mueller, A.A.Szewczak, B.S.Pan, V.Richon, R.Pollock, P.Blume-Jensen, A.Northrup, J.N.Andersen. Genetic and Pharmacological Inhibition of PDK1 in Cancer Cells: Characterization of A Selective Allosteric Kinase Inhibitor. J.Biol.Chem. V. 286 6433 2011.
ISSN: ISSN 0021-9258
PubMed: 21118801
DOI: 10.1074/JBC.M110.156463