Fluorine in PDB 3pyy: Discovery and Characterization of A Cell-Permeable, Small-Molecule C- Abl Kinase Activator That Binds to the Myristoyl Binding Site

The structure of Discovery and Characterization of A Cell-Permeable, Small-Molecule C- Abl Kinase Activator That Binds to the Myristoyl Binding Site, PDB code: 3pyy was solved by J.Yang, N.Campobasso, M.P.Biju, K.Fisher, X.Q.Pan, J.Cottom, S.Galbraith, T.Ho, H.Zhang, X.Hong, P.Ward, G.Hofmann, B.Siegfried, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.96 / 1.85
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	74.391, 95.432, 115.502, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 20.4

The binding sites of Fluorine atom in the Discovery and Characterization of A Cell-Permeable, Small-Molecule C- Abl Kinase Activator That Binds to the Myristoyl Binding Site (pdb code 3pyy). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Discovery and Characterization of A Cell-Permeable, Small-Molecule C- Abl Kinase Activator That Binds to the Myristoyl Binding Site, PDB code: 3pyy:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Discovery and Characterization of A Cell-Permeable, Small-Molecule C- Abl Kinase Activator That Binds to the Myristoyl Binding Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Discovery and Characterization of A Cell-Permeable, Small-Molecule C- Abl Kinase Activator That Binds to the Myristoyl Binding Site within 5.0Å range: probe atom residue distance (Å) B Occ A:F538 b:22.2 occ:1.00 F25 A:3YY538 0.0 22.2 1.0 C14 A:3YY538 1.4 21.5 1.0 C8 A:3YY538 2.4 20.0 1.0 C9 A:3YY538 2.4 19.2 1.0 CD2 A:LEU448 3.3 21.4 1.0 CG2 A:ILE451 3.4 17.9 1.0 CB A:ALA363 3.6 22.1 1.0 CB A:ILE451 3.6 18.0 1.0 C4 A:3YY538 3.6 21.4 1.0 C5 A:3YY538 3.6 18.8 1.0 O A:LEU448 3.8 17.6 1.0 CD1 A:ILE451 3.9 18.2 1.0 CA A:LEU448 4.0 17.8 1.0 C11 A:3YY538 4.1 21.6 1.0 CB A:LEU448 4.2 17.4 1.0 CG1 A:ILE451 4.3 18.1 1.0 CG A:LEU448 4.4 20.3 1.0 C A:LEU448 4.4 17.9 1.0 O A:LEU359 4.4 19.6 1.0 CZ A:PHE512 4.6 30.1 1.0 CG1 A:VAL487 4.6 20.1 1.0 CE1 A:PHE512 4.6 28.9 1.0 N A:ALA452 4.7 16.9 1.0 CA A:ALA363 4.8 19.4 1.0 CA A:ILE451 4.9 18.0 1.0 C A:ILE451 5.0 18.9 1.0

Fluorine binding site 2 out of 2 in the Discovery and Characterization of A Cell-Permeable, Small-Molecule C- Abl Kinase Activator That Binds to the Myristoyl Binding Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Discovery and Characterization of A Cell-Permeable, Small-Molecule C- Abl Kinase Activator That Binds to the Myristoyl Binding Site within 5.0Å range: probe atom residue distance (Å) B Occ B:F532 b:23.0 occ:1.00 F25 B:3YY532 0.0 23.0 1.0 C14 B:3YY532 1.4 21.1 1.0 C8 B:3YY532 2.4 22.7 1.0 C9 B:3YY532 2.4 21.6 1.0 CD2 B:LEU448 3.3 18.6 1.0 CG2 B:ILE451 3.4 21.9 1.0 CB B:ILE451 3.5 19.1 1.0 CB B:ALA363 3.6 22.8 1.0 C4 B:3YY532 3.6 22.9 1.0 C5 B:3YY532 3.6 20.8 1.0 O B:LEU448 3.7 20.3 1.0 CD1 B:ILE451 3.8 20.8 1.0 CA B:LEU448 3.9 15.8 1.0 C11 B:3YY532 4.1 23.8 1.0 CB B:LEU448 4.2 18.6 1.0 CG1 B:ILE451 4.2 21.9 1.0 C B:LEU448 4.3 21.0 1.0 CG B:LEU448 4.3 19.7 1.0 O B:LEU359 4.4 19.9 1.0 CG1 B:VAL487 4.6 20.5 1.0 CE1 B:PHE512 4.6 21.7 1.0 N B:ALA452 4.6 17.8 1.0 CZ B:PHE512 4.7 24.2 1.0 CA B:ALA363 4.8 21.4 1.0 CA B:ILE451 4.8 19.1 1.0 C B:ILE451 4.9 20.0 1.0

J.Yang, N.Campobasso, M.P.Biju, K.Fisher, X.Q.Pan, J.Cottom, S.Galbraith, T.Ho, H.Zhang, X.Hong, P.Ward, G.Hofmann, B.Siegfried, F.Zappacosta, Y.Washio, P.Cao, J.Qu, S.Bertrand, D.Y.Wang, M.S.Head, H.Li, S.Moores, Z.Lai, K.Johanson, G.Burton, C.Erickson-Miller, G.Simpson, P.Tummino, R.A.Copeland, A.Oliff. Discovery and Characterization of A Cell-Permeable, Small-Molecule C-Abl Kinase Activator That Binds to the Myristoyl Binding Site. Chem.Biol. V. 18 177 2011.
ISSN: ISSN 1074-5521
PubMed: 21338916
DOI: 10.1016/J.CHEMBIOL.2010.12.013