Fluorine in PDB 3et7: Crystal Structure of PYK2 Complexed with Pf-2318841

All present enzymatic activity of Crystal Structure of PYK2 Complexed with Pf-2318841:
2.7.10.2;

The structure of Crystal Structure of PYK2 Complexed with Pf-2318841, PDB code: 3et7 was solved by S.Han, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.70
Space group	P 4 21 2
Cell size a, b, c (Å), α, β, γ (°)	106.824, 106.824, 75.185, 90.00, 90.00, 90.00
R / Rfree (%)	24.7 / 32.8

The binding sites of Fluorine atom in the Crystal Structure of PYK2 Complexed with Pf-2318841 (pdb code 3et7). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of PYK2 Complexed with Pf-2318841, PDB code: 3et7:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of PYK2 Complexed with Pf-2318841


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 PYK2 Complexed with Pf-2318841 within 5.0Å range: probe atom residue distance (Å) B Occ A:F999 b:46.1 occ:1.00 F4 A:349999 0.0 46.1 1.0 C2 A:349999 1.4 41.4 1.0 F3 A:349999 2.2 43.5 1.0 C5 A:349999 2.3 33.9 1.0 F1 A:349999 2.4 38.0 1.0 N22 A:349999 2.7 39.6 1.0 C21 A:349999 2.8 35.2 1.0 C6 A:349999 3.4 31.6 1.0 CB A:ALA455 3.8 52.7 1.0 CG A:MET502 3.9 60.3 1.0 C23 A:349999 4.0 34.4 1.0 N20 A:349999 4.0 37.4 1.0 CB A:MET502 4.1 56.0 1.0 CG1 A:VAL439 4.2 47.5 1.0 N7 A:349999 4.4 35.9 1.0 CE A:MET502 4.6 66.3 1.0 OD2 A:ASP567 4.6 50.4 1.0 C8 A:349999 4.6 37.2 1.0 C25 A:349999 4.9 37.4 1.0 C24 A:349999 4.9 44.2 1.0 C A:ALA455 5.0 53.8 1.0 CA A:ALA455 5.0 53.7 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of PYK2 Complexed with Pf-2318841


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 PYK2 Complexed with Pf-2318841 within 5.0Å range: probe atom residue distance (Å) B Occ A:F999 b:43.5 occ:1.00 F3 A:349999 0.0 43.5 1.0 C2 A:349999 1.4 41.4 1.0 F4 A:349999 2.2 46.1 1.0 F1 A:349999 2.2 38.0 1.0 C5 A:349999 2.4 33.9 1.0 N22 A:349999 2.8 39.6 1.0 C21 A:349999 2.9 35.2 1.0 C6 A:349999 3.5 31.6 1.0 CD1 A:LEU556 3.6 34.6 1.0 C25 A:349999 3.8 37.4 1.0 CG1 A:VAL487 3.9 43.0 1.0 OD2 A:ASP567 4.0 50.4 1.0 N20 A:349999 4.1 37.4 1.0 C23 A:349999 4.2 34.4 1.0 O A:GLY566 4.3 52.1 1.0 C24 A:349999 4.5 44.2 1.0 CB A:VAL487 4.5 44.9 1.0 N7 A:349999 4.6 35.9 1.0 C8 A:349999 4.7 37.2 1.0 CE A:MET502 4.8 66.3 1.0 CG2 A:VAL487 4.8 39.8 1.0 CG A:LEU556 4.8 40.0 1.0 C26 A:349999 4.9 41.0 1.0 CG A:ASP567 4.9 56.9 1.0 CD2 A:LEU556 4.9 37.9 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of PYK2 Complexed with Pf-2318841


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 PYK2 Complexed with Pf-2318841 within 5.0Å range: probe atom residue distance (Å) B Occ A:F999 b:38.0 occ:1.00 F1 A:349999 0.0 38.0 1.0 C2 A:349999 1.4 41.4 1.0 F3 A:349999 2.2 43.5 1.0 C5 A:349999 2.3 33.9 1.0 F4 A:349999 2.4 46.1 1.0 C6 A:349999 2.5 31.6 1.0 CB A:MET502 3.4 56.0 1.0 C21 A:349999 3.5 35.2 1.0 CG1 A:VAL487 3.7 43.0 1.0 CB A:VAL487 3.7 44.9 1.0 CG A:MET502 3.8 60.3 1.0 N7 A:349999 3.8 35.9 1.0 O A:GLU503 3.9 55.8 1.0 CE A:MET502 4.0 66.3 1.0 N22 A:349999 4.2 39.6 1.0 CG2 A:VAL487 4.3 39.8 1.0 CE1 A:TYR505 4.5 34.9 1.0 SD A:MET502 4.5 64.0 1.0 N20 A:349999 4.6 37.4 1.0 C8 A:349999 4.6 37.2 1.0 CD1 A:TYR505 4.7 30.6 1.0 OD2 A:ASP567 4.8 50.4 1.0 CA A:MET502 4.8 56.0 1.0 CD1 A:LEU556 4.8 34.6 1.0 CB A:ALA455 4.8 52.7 1.0 C A:MET502 4.9 57.4 1.0 CA A:VAL487 5.0 45.0 1.0

D.P.Walker, F.C.Bi, A.S.Kalgutkar, J.N.Bauman, S.X.Zhao, J.R.Soglia, G.E.Aspnes, D.W.Kung, J.Klug-Mcleod, M.P.Zawistoski, M.A.Mcglynn, R.Oliver, M.Dunn, J.C.Li, D.T.Richter, B.A.Cooper, J.C.Kath, C.A.Hulford, C.L.Autry, M.J.Luzzio, E.J.Ung, W.G.Roberts, P.C.Bonnette, L.Buckbinder, A.Mistry, M.C.Griffor, S.Han, A.Guzman-Perez. Trifluoromethylpyrimidine-Based Inhibitors of Proline-Rich Tyrosine Kinase 2 (PYK2): Structure-Activity Relationships and Strategies For the Elimination of Reactive Metabolite Formation. Bioorg.Med.Chem.Lett. V. 18 6071 2008.
ISSN: ISSN 0960-894X
PubMed: 18951788
DOI: 10.1016/J.BMCL.2008.10.030