Fluorine in PDB 4gu9: Focal Adhesion Kinase Catalytic Domain in Complex with (2-Fluoro- Phenyl)-(1H-Pyrazolo[3,4-D]Pyrimidin-4-Yl)-Amine

All present enzymatic activity of Focal Adhesion Kinase Catalytic Domain in Complex with (2-Fluoro- Phenyl)-(1H-Pyrazolo[3,4-D]Pyrimidin-4-Yl)-Amine:
2.7.10.2;

The structure of Focal Adhesion Kinase Catalytic Domain in Complex with (2-Fluoro- Phenyl)-(1H-Pyrazolo[3,4-D]Pyrimidin-4-Yl)-Amine, PDB code: 4gu9 was solved by D.Musil, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.00 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	46.541, 88.288, 136.761, 90.00, 90.00, 90.00
R / Rfree (%)	17.8 / 22.1

The binding sites of Fluorine atom in the Focal Adhesion Kinase Catalytic Domain in Complex with (2-Fluoro- Phenyl)-(1H-Pyrazolo[3,4-D]Pyrimidin-4-Yl)-Amine (pdb code 4gu9). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Focal Adhesion Kinase Catalytic Domain in Complex with (2-Fluoro- Phenyl)-(1H-Pyrazolo[3,4-D]Pyrimidin-4-Yl)-Amine, PDB code: 4gu9:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Focal Adhesion Kinase Catalytic Domain in Complex with (2-Fluoro- Phenyl)-(1H-Pyrazolo[3,4-D]Pyrimidin-4-Yl)-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Focal Adhesion Kinase Catalytic Domain in Complex with (2-Fluoro- Phenyl)-(1H-Pyrazolo[3,4-D]Pyrimidin-4-Yl)-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:67.2 occ:1.00 F13 A:4GU701 0.0 67.2 1.0 C12 A:4GU701 1.3 65.2 1.0 C15 A:4GU701 2.4 67.2 1.0 C9 A:4GU701 2.4 60.7 1.0 N4 A:4GU701 2.7 53.0 1.0 CG2 A:VAL436 3.3 43.2 1.0 C17 A:4GU701 3.6 67.2 1.0 C14 A:4GU701 3.7 63.7 1.0 CB A:VAL436 3.7 43.3 1.0 O A:GLU430 3.9 60.4 1.0 CG1 A:VAL436 4.1 41.1 1.0 C1 A:4GU701 4.1 47.5 1.0 C16 A:4GU701 4.1 66.2 1.0 C A:GLU430 4.2 60.4 1.0 CA A:GLY431 4.3 55.3 1.0 N A:GLY431 4.4 56.5 1.0 C A:GLY429 4.6 54.9 1.0 N A:GLU430 4.6 54.5 1.0 O A:GLY429 4.7 54.2 1.0 CA A:GLY429 4.9 49.4 1.0 NZ A:LYS454 4.9 69.0 1.0 C2 A:4GU701 4.9 41.2 1.0

Fluorine binding site 2 out of 2 in the Focal Adhesion Kinase Catalytic Domain in Complex with (2-Fluoro- Phenyl)-(1H-Pyrazolo[3,4-D]Pyrimidin-4-Yl)-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Focal Adhesion Kinase Catalytic Domain in Complex with (2-Fluoro- Phenyl)-(1H-Pyrazolo[3,4-D]Pyrimidin-4-Yl)-Amine within 5.0Å range: probe atom residue distance (Å) B Occ B:F701 b:63.4 occ:1.00 F13 B:4GU701 0.0 63.4 1.0 C12 B:4GU701 1.3 62.6 1.0 C15 B:4GU701 2.4 65.1 1.0 C9 B:4GU701 2.4 59.1 1.0 N4 B:4GU701 2.8 51.9 1.0 CG2 B:VAL436 3.6 36.5 1.0 C17 B:4GU701 3.6 65.5 1.0 C14 B:4GU701 3.7 61.8 1.0 CB B:VAL436 3.7 37.3 1.0 CG1 B:VAL436 4.0 35.9 1.0 C1 B:4GU701 4.1 46.6 1.0 C16 B:4GU701 4.1 63.5 1.0 O B:GLU430 4.3 57.0 1.0 C B:GLY429 4.4 54.7 1.0 CA B:GLY429 4.5 47.9 1.0 C B:GLU430 4.5 56.7 1.0 O B:GLY429 4.6 54.7 1.0 N B:GLU430 4.6 52.9 1.0 N B:GLY431 4.8 51.7 1.0 O B:ILE428 4.8 51.6 1.0 CA B:GLY431 4.9 50.0 1.0 N6 B:4GU701 4.9 45.9 1.0 C2 B:4GU701 5.0 39.6 1.0 N B:GLY429 5.0 47.9 1.0

T.Heinrich, J.Seenisamy, L.Emmanuvel, S.S.Kulkarni, J.Bomke, F.Rohdich, H.Greiner, C.Esdar, M.Krier, U.Gradler, D.Musil. Fragment-Based Discovery of New Highly Substituted 1H-Pyrrolo[2,3-B]- and 3H-Imidazolo[4,5-B]-Pyridines As Focal Adhesion Kinase Inhibitors. J.Med.Chem. V. 56 1160 2013.
ISSN: ISSN 0022-2623
PubMed: 23294348
DOI: 10.1021/JM3016014