Fluorine in PDB 5tob: Selectivity Switch Between Fak and PYK2: Macrocyclization of Fak Inhibitors Improves PYK2 Potency

All present enzymatic activity of Selectivity Switch Between Fak and PYK2: Macrocyclization of Fak Inhibitors Improves PYK2 Potency:
2.7.10.2;

The structure of Selectivity Switch Between Fak and PYK2: Macrocyclization of Fak Inhibitors Improves PYK2 Potency, PDB code: 5tob was solved by Z.E.Newby, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.70 / 2.12
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	37.584, 93.808, 42.519, 90.00, 92.53, 90.00
R / Rfree (%)	20.6 / 26.2

The binding sites of Fluorine atom in the Selectivity Switch Between Fak and PYK2: Macrocyclization of Fak Inhibitors Improves PYK2 Potency (pdb code 5tob). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Selectivity Switch Between Fak and PYK2: Macrocyclization of Fak Inhibitors Improves PYK2 Potency, PDB code: 5tob:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Selectivity Switch Between Fak and PYK2: Macrocyclization of Fak Inhibitors Improves PYK2 Potency


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Selectivity Switch Between Fak and PYK2: Macrocyclization of Fak Inhibitors Improves PYK2 Potency within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:9.5 occ:1.00 F29 A:YAM701 0.0 9.5 1.0 C8 A:YAM701 1.4 14.9 1.0 F28 A:YAM701 2.1 18.0 1.0 F27 A:YAM701 2.2 13.7 1.0 C6 A:YAM701 2.4 13.8 1.0 N10 A:YAM701 2.9 14.0 1.0 C5 A:YAM701 3.0 13.7 1.0 O A:HOH855 3.1 25.8 1.0 C7 A:YAM701 3.4 10.6 1.0 O A:HOH872 3.4 18.9 1.0 OD2 A:ASP567 3.9 43.2 1.0 CG1 A:VAL487 4.0 7.7 1.0 CG2 A:VAL487 4.0 8.0 1.0 CB A:VAL487 4.1 10.3 1.0 CD2 A:LEU556 4.1 4.6 1.0 C17 A:YAM701 4.2 19.0 1.0 N4 A:YAM701 4.2 13.4 1.0 C12 A:YAM701 4.3 18.7 1.0 CG A:LEU556 4.4 17.4 1.0 N2 A:YAM701 4.6 9.5 1.0 CE A:MET502 4.7 13.7 1.0 CG A:ASP567 4.7 34.9 1.0 C13 A:YAM701 4.7 18.4 1.0 C3 A:YAM701 4.8 12.8 1.0 CA A:GLY566 4.9 9.6 1.0 N A:ASP567 4.9 15.0 1.0 CD1 A:LEU556 4.9 13.9 1.0

Fluorine binding site 2 out of 3 in the Selectivity Switch Between Fak and PYK2: Macrocyclization of Fak Inhibitors Improves PYK2 Potency


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Selectivity Switch Between Fak and PYK2: Macrocyclization of Fak Inhibitors Improves PYK2 Potency within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:18.0 occ:1.00 F28 A:YAM701 0.0 18.0 1.0 C8 A:YAM701 1.4 14.9 1.0 F29 A:YAM701 2.1 9.5 1.0 F27 A:YAM701 2.2 13.7 1.0 C6 A:YAM701 2.4 13.8 1.0 C7 A:YAM701 2.8 10.6 1.0 CB A:VAL487 3.4 10.3 1.0 O A:GLU503 3.4 9.2 1.0 CB A:MET502 3.5 12.8 1.0 C5 A:YAM701 3.7 13.7 1.0 CE A:MET502 3.7 13.7 1.0 CG1 A:VAL487 3.7 7.7 1.0 CG2 A:VAL487 3.8 8.0 1.0 CG A:MET502 4.1 14.2 1.0 N2 A:YAM701 4.1 9.5 1.0 CE1 A:TYR505 4.2 18.5 1.0 N10 A:YAM701 4.2 14.0 1.0 CD1 A:TYR505 4.5 10.5 1.0 C A:GLU503 4.6 14.8 1.0 CA A:VAL487 4.7 10.3 1.0 SD A:MET502 4.8 14.5 1.0 N4 A:YAM701 4.8 13.4 1.0 CA A:MET502 4.8 14.3 1.0 C3 A:YAM701 4.9 12.8 1.0 N A:GLU503 4.9 12.0 1.0 C A:MET502 4.9 17.7 1.0 O A:LYS488 5.0 10.1 1.0

Fluorine binding site 3 out of 3 in the Selectivity Switch Between Fak and PYK2: Macrocyclization of Fak Inhibitors Improves PYK2 Potency


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Selectivity Switch Between Fak and PYK2: Macrocyclization of Fak Inhibitors Improves PYK2 Potency within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:13.7 occ:1.00 F27 A:YAM701 0.0 13.7 1.0 C8 A:YAM701 1.4 14.9 1.0 F29 A:YAM701 2.2 9.5 1.0 F28 A:YAM701 2.2 18.0 1.0 C6 A:YAM701 2.4 13.8 1.0 N10 A:YAM701 3.1 14.0 1.0 C5 A:YAM701 3.1 13.7 1.0 CB A:MET502 3.4 12.8 1.0 CG A:MET502 3.4 14.2 1.0 C7 A:YAM701 3.5 10.6 1.0 O A:HOH855 3.7 25.8 1.0 CB A:ALA455 4.0 12.4 1.0 CE A:MET502 4.2 13.7 1.0 OD2 A:ASP567 4.2 43.2 1.0 C12 A:YAM701 4.3 18.7 1.0 N4 A:YAM701 4.3 13.4 1.0 CD A:LYS457 4.4 34.4 1.0 CG A:LYS457 4.6 21.9 1.0 SD A:MET502 4.6 14.5 1.0 O A:GLU503 4.6 9.2 1.0 N2 A:YAM701 4.6 9.5 1.0 CA A:MET502 4.9 14.3 1.0 C3 A:YAM701 4.9 12.8 1.0 O A:HOH872 5.0 18.9 1.0

J.Farand, N.Mai, J.Chandrasekhar, Z.E.Newby, J.Van Veldhuizen, J.Loyer-Drew, C.Venkataramani, J.Guerrero, A.Kwok, N.Li, Y.Zherebina, S.Wilbert, J.Zablocki, G.Phillips, W.J.Watkins, R.Mourey, G.T.Notte. Selectivity Switch Between Fak and PYK2: Macrocyclization of Fak Inhibitors Improves PYK2 Potency. Bioorg. Med. Chem. Lett. V. 26 5926 2016.
ISSN: ESSN 1464-3405
PubMed: 27876318
DOI: 10.1016/J.BMCL.2016.10.092