Fluorine in PDB 3l9l: Crystal Structure of Pka with Compound 36

All present enzymatic activity of Crystal Structure of Pka with Compound 36:
2.7.11.11;

The structure of Crystal Structure of Pka with Compound 36, PDB code: 3l9l was solved by X.Huang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	118.039, 114.424, 71.807, 90.00, 125.79, 90.00
R / Rfree (%)	21.9 / 26.2

The binding sites of Fluorine atom in the Crystal Structure of Pka with Compound 36 (pdb code 3l9l). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Pka with Compound 36, PDB code: 3l9l:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Crystal Structure of Pka with Compound 36


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 Pka with Compound 36 within 5.0Å range: probe atom residue distance (Å) B Occ A:F351 b:22.4 occ:1.00 F1 A:L9L351 0.0 22.4 1.0 C19 A:L9L351 1.4 18.1 1.0 F2 A:L9L351 2.2 20.1 1.0 C15 A:L9L351 2.3 18.6 1.0 F3 A:L9L351 2.3 22.3 1.0 C16 A:L9L351 3.0 15.2 1.0 C14 A:L9L351 3.4 16.9 1.0 O A:LEU49 3.5 18.6 1.0 C21 A:L9L351 3.7 15.8 1.0 C A:LEU49 3.7 20.1 1.0 C5 A:L9L351 3.8 13.8 1.0 CB A:LEU49 3.9 18.6 1.0 N A:GLY50 3.9 21.6 1.0 CA A:GLY50 4.0 23.9 1.0 C4 A:L9L351 4.1 15.1 1.0 CB A:VAL57 4.2 17.5 1.0 CE2 A:PHE327 4.2 20.7 1.0 CG1 A:VAL57 4.3 15.8 1.0 C17 A:L9L351 4.3 17.0 1.0 CD2 A:PHE327 4.5 21.2 1.0 CA A:LEU49 4.5 19.4 1.0 CG2 A:VAL57 4.6 18.2 1.0 C13 A:L9L351 4.7 16.8 1.0 S1 A:L9L351 4.8 15.8 1.0 C18 A:L9L351 4.9 16.4 1.0 C A:GLY50 4.9 24.1 1.0 O A:HOH474 5.0 23.5 1.0 O A:HOH618 5.0 46.4 1.0

Fluorine binding site 2 out of 6 in the Crystal Structure of Pka with Compound 36


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Pka with Compound 36 within 5.0Å range: probe atom residue distance (Å) B Occ A:F351 b:20.1 occ:1.00 F2 A:L9L351 0.0 20.1 1.0 C19 A:L9L351 1.3 18.1 1.0 F1 A:L9L351 2.2 22.4 1.0 F3 A:L9L351 2.3 22.3 1.0 C15 A:L9L351 2.3 18.6 1.0 C16 A:L9L351 2.9 15.2 1.0 O A:LEU49 3.1 18.6 1.0 O A:HOH474 3.1 23.5 1.0 CD A:GLU127 3.3 22.5 1.0 O A:HOH618 3.3 46.4 1.0 CD2 A:PHE327 3.4 21.2 1.0 OE2 A:GLU127 3.5 25.4 1.0 OE1 A:GLU127 3.5 22.9 1.0 C14 A:L9L351 3.6 16.9 1.0 CE2 A:PHE327 3.6 20.7 1.0 CG A:GLU127 3.6 21.0 1.0 C A:LEU49 3.9 20.1 1.0 CA A:GLY50 4.2 23.9 1.0 C17 A:L9L351 4.3 17.0 1.0 N A:GLY50 4.5 21.6 1.0 O A:HOH429 4.7 16.9 1.0 CG A:PHE327 4.7 19.7 1.0 CB A:LEU49 4.7 18.6 1.0 C13 A:L9L351 4.8 16.8 1.0 OH A:TYR330 4.9 30.9 1.0 CZ A:PHE327 4.9 21.6 1.0 C18 A:L9L351 5.0 16.4 1.0 CA A:LEU49 5.0 19.4 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure of Pka with Compound 36


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Pka with Compound 36 within 5.0Å range: probe atom residue distance (Å) B Occ A:F351 b:22.3 occ:1.00 F3 A:L9L351 0.0 22.3 1.0 C19 A:L9L351 1.4 18.1 1.0 F2 A:L9L351 2.3 20.1 1.0 F1 A:L9L351 2.3 22.4 1.0 C15 A:L9L351 2.4 18.6 1.0 C14 A:L9L351 2.8 16.9 1.0 CE2 A:PHE327 3.0 20.7 1.0 C21 A:L9L351 3.4 15.8 1.0 CD2 A:LEU173 3.6 16.7 1.0 CG A:GLU127 3.6 21.0 1.0 CD2 A:PHE327 3.7 21.2 1.0 C16 A:L9L351 3.8 15.2 1.0 CZ A:PHE327 4.0 21.6 1.0 C4 A:L9L351 4.0 15.1 1.0 C5 A:L9L351 4.1 13.8 1.0 CD A:GLU127 4.2 22.5 1.0 C13 A:L9L351 4.2 16.8 1.0 CD1 A:LEU173 4.4 17.6 1.0 OE1 A:GLU127 4.5 22.9 1.0 C8 A:L9L351 4.6 15.3 1.0 CG A:LEU173 4.6 17.7 1.0 OE2 A:GLU127 4.8 25.4 1.0 O A:LEU49 4.8 18.6 1.0 CB A:GLU127 4.9 20.7 1.0 C17 A:L9L351 4.9 17.0 1.0 O1 A:L9L351 5.0 15.9 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of Pka with Compound 36


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Pka with Compound 36 within 5.0Å range: probe atom residue distance (Å) B Occ B:F351 b:23.7 occ:1.00 F1 B:L9L351 0.0 23.7 1.0 C19 B:L9L351 1.4 19.7 1.0 F3 B:L9L351 2.3 22.8 1.0 F2 B:L9L351 2.3 22.0 1.0 C15 B:L9L351 2.4 18.3 1.0 C16 B:L9L351 3.1 17.4 1.0 C B:LEU49 3.5 18.6 1.0 C14 B:L9L351 3.5 16.9 1.0 O B:LEU49 3.5 18.8 1.0 CB B:LEU49 3.6 15.1 1.0 N B:GLY50 3.6 18.2 1.0 CA B:GLY50 3.8 19.7 1.0 CB B:VAL57 3.8 19.4 1.0 CG1 B:VAL57 3.9 16.4 1.0 C21 B:L9L351 3.9 14.4 1.0 C5 B:L9L351 4.1 16.4 1.0 CA B:LEU49 4.2 18.0 1.0 CG2 B:VAL57 4.3 18.3 1.0 CE1 B:PHE327 4.4 18.2 1.0 C4 B:L9L351 4.4 15.5 1.0 C17 B:L9L351 4.4 15.4 1.0 CD1 B:PHE327 4.6 18.6 1.0 C13 B:L9L351 4.8 15.8 1.0 C B:GLY50 4.8 20.8 1.0 O B:HOH365 4.8 15.7 1.0 CG B:LEU49 4.9 16.5 1.0 CD1 B:LEU49 4.9 15.4 1.0 O B:VAL57 4.9 17.6 1.0 S1 B:L9L351 5.0 17.4 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of Pka with Compound 36


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Pka with Compound 36 within 5.0Å range: probe atom residue distance (Å) B Occ B:F351 b:22.0 occ:1.00 F2 B:L9L351 0.0 22.0 1.0 C19 B:L9L351 1.4 19.7 1.0 F3 B:L9L351 2.3 22.8 1.0 C15 B:L9L351 2.3 18.3 1.0 F1 B:L9L351 2.3 23.7 1.0 CD B:GLU127 3.0 19.0 1.0 C16 B:L9L351 3.0 17.4 1.0 O B:HOH365 3.1 15.7 1.0 OE1 B:GLU127 3.1 16.7 1.0 OE2 B:GLU127 3.3 19.4 1.0 O B:LEU49 3.3 18.8 1.0 CG B:GLU127 3.5 17.6 1.0 C14 B:L9L351 3.5 16.9 1.0 CD1 B:PHE327 3.6 18.6 1.0 CE1 B:PHE327 3.7 18.2 1.0 C B:LEU49 4.0 18.6 1.0 C17 B:L9L351 4.3 15.4 1.0 CA B:GLY50 4.3 19.7 1.0 N B:GLY50 4.5 18.2 1.0 C13 B:L9L351 4.6 15.8 1.0 CB B:LEU49 4.7 15.1 1.0 OH B:TYR330 4.8 26.6 1.0 O B:HOH375 4.8 17.8 1.0 CG B:PHE327 4.9 18.4 1.0 C18 B:L9L351 4.9 15.2 1.0 CB B:GLU127 4.9 16.7 1.0 CA B:LEU49 5.0 18.0 1.0

Fluorine binding site 6 out of 6 in the Crystal Structure of Pka with Compound 36


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Pka with Compound 36 within 5.0Å range: probe atom residue distance (Å) B Occ B:F351 b:22.8 occ:1.00 F3 B:L9L351 0.0 22.8 1.0 C19 B:L9L351 1.4 19.7 1.0 F1 B:L9L351 2.3 23.7 1.0 F2 B:L9L351 2.3 22.0 1.0 C15 B:L9L351 2.4 18.3 1.0 C14 B:L9L351 2.7 16.9 1.0 C21 B:L9L351 3.2 14.4 1.0 CE1 B:PHE327 3.3 18.2 1.0 CD2 B:LEU173 3.7 16.1 1.0 C16 B:L9L351 3.8 17.4 1.0 CG B:GLU127 3.8 17.6 1.0 C4 B:L9L351 3.8 15.5 1.0 C5 B:L9L351 3.9 16.4 1.0 CD1 B:PHE327 4.0 18.6 1.0 C13 B:L9L351 4.2 15.8 1.0 CD B:GLU127 4.2 19.0 1.0 CZ B:PHE327 4.3 18.9 1.0 C8 B:L9L351 4.5 13.8 1.0 OE1 B:GLU127 4.5 16.7 1.0 CD1 B:LEU173 4.6 14.6 1.0 CG B:LEU173 4.7 15.9 1.0 OE2 B:GLU127 4.8 19.4 1.0 O B:LEU49 4.9 18.8 1.0 C17 B:L9L351 4.9 15.4 1.0 CB B:LEU49 4.9 15.1 1.0 O1 B:L9L351 4.9 15.4 1.0 C18 B:L9L351 5.0 15.2 1.0

Q.Zeng, J.G.Allen, M.P.Bourbeau, X.Wang, G.Yao, S.Tadesse, J.T.Rider, C.C.Yuan, F.T.Hong, M.R.Lee, S.Zhang, J.A.Lofgren, D.J.Freeman, S.Yang, C.Li, E.Tominey, X.Huang, D.Hoffman, H.K.Yamane, C.Fotsch, C.Dominguez, R.Hungate, X.Zhang. Azole-Based Inhibitors of Akt/Pkb For the Treatment of Cancer. Bioorg.Med.Chem.Lett. V. 20 1559 2010.
ISSN: ISSN 0960-894X
PubMed: 20137943
DOI: 10.1016/J.BMCL.2010.01.067