Fluorine in PDB 3sd5: Crystal Structure of PI3K Gamma with 5-(2,4-Dimorpholinopyrimidin-6- Yl)-4-(Trifluoromethyl)Pyridin-2-Amine

All present enzymatic activity of Crystal Structure of PI3K Gamma with 5-(2,4-Dimorpholinopyrimidin-6- Yl)-4-(Trifluoromethyl)Pyridin-2-Amine:
2.7.1.153;

The structure of Crystal Structure of PI3K Gamma with 5-(2,4-Dimorpholinopyrimidin-6- Yl)-4-(Trifluoromethyl)Pyridin-2-Amine, PDB code: 3sd5 was solved by M.S.Knapp, R.A.Elling, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	54.17 / 3.20
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	144.264, 67.848, 106.633, 90.00, 96.09, 90.00
R / Rfree (%)	21.3 / 26.1

The binding sites of Fluorine atom in the Crystal Structure of PI3K Gamma with 5-(2,4-Dimorpholinopyrimidin-6- Yl)-4-(Trifluoromethyl)Pyridin-2-Amine (pdb code 3sd5). 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 PI3K Gamma with 5-(2,4-Dimorpholinopyrimidin-6- Yl)-4-(Trifluoromethyl)Pyridin-2-Amine, PDB code: 3sd5:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of PI3K Gamma with 5-(2,4-Dimorpholinopyrimidin-6- Yl)-4-(Trifluoromethyl)Pyridin-2-Amine


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 PI3K Gamma with 5-(2,4-Dimorpholinopyrimidin-6- Yl)-4-(Trifluoromethyl)Pyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:64.3 occ:1.00 F27 A:SD51 0.0 64.3 1.0 C26 A:SD51 1.3 66.0 1.0 F28 A:SD51 2.1 64.3 1.0 F29 A:SD51 2.1 66.0 1.0 C04 A:SD51 2.4 70.0 1.0 C03 A:SD51 2.7 67.2 1.0 CG A:PRO810 3.4 69.4 1.0 C05 A:SD51 3.7 74.5 1.0 CB A:LYS833 3.7 43.1 1.0 CB A:PRO810 3.9 68.2 1.0 C02 A:SD51 4.0 66.0 1.0 CD A:PRO810 4.2 74.7 1.0 C08 A:SD51 4.3 76.1 1.0 C09 A:SD51 4.4 76.2 1.0 OD2 A:ASP836 4.6 67.3 1.0 C06 A:SD51 4.7 72.3 1.0 CG2 A:ILE831 4.7 40.3 1.0 CE A:MET804 4.8 0.4 1.0 OG A:SER806 4.9 0.6 1.0 CB A:LYS808 4.9 0.2 1.0 N01 A:SD51 4.9 62.9 1.0 N07 A:SD51 4.9 69.7 1.0 CA A:LYS833 5.0 49.7 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of PI3K Gamma with 5-(2,4-Dimorpholinopyrimidin-6- Yl)-4-(Trifluoromethyl)Pyridin-2-Amine


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 PI3K Gamma with 5-(2,4-Dimorpholinopyrimidin-6- Yl)-4-(Trifluoromethyl)Pyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:64.3 occ:1.00 F28 A:SD51 0.0 64.3 1.0 C26 A:SD51 1.3 66.0 1.0 F27 A:SD51 2.1 64.3 1.0 F29 A:SD51 2.1 66.0 1.0 C04 A:SD51 2.4 70.0 1.0 C09 A:SD51 2.8 76.2 1.0 C05 A:SD51 3.1 74.5 1.0 C03 A:SD51 3.3 67.2 1.0 C08 A:SD51 3.3 76.1 1.0 CE A:MET804 3.7 0.4 1.0 OG A:SER806 3.8 0.6 1.0 C10 A:SD51 3.9 76.5 1.0 C25 A:SD51 4.0 83.2 1.0 CG A:PRO810 4.0 69.4 1.0 N20 A:SD51 4.3 79.2 1.0 CB A:SER806 4.3 0.9 1.0 C06 A:SD51 4.4 72.3 1.0 CD A:PRO810 4.5 74.7 1.0 C02 A:SD51 4.5 66.0 1.0 N13 A:SD51 4.6 75.3 1.0 OD2 A:ASP964 4.9 68.8 1.0 N07 A:SD51 5.0 69.7 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of PI3K Gamma with 5-(2,4-Dimorpholinopyrimidin-6- Yl)-4-(Trifluoromethyl)Pyridin-2-Amine


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 PI3K Gamma with 5-(2,4-Dimorpholinopyrimidin-6- Yl)-4-(Trifluoromethyl)Pyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:66.0 occ:1.00 F29 A:SD51 0.0 66.0 1.0 C26 A:SD51 1.3 66.0 1.0 F27 A:SD51 2.1 64.3 1.0 F28 A:SD51 2.1 64.3 1.0 C04 A:SD51 2.4 70.0 1.0 C08 A:SD51 2.9 76.1 1.0 C05 A:SD51 3.0 74.5 1.0 C09 A:SD51 3.0 76.2 1.0 CG A:PRO810 3.3 69.4 1.0 C03 A:SD51 3.5 67.2 1.0 CG2 A:ILE831 3.6 40.3 1.0 CE A:MET804 3.6 0.4 1.0 N13 A:SD51 3.7 75.3 1.0 C10 A:SD51 3.9 76.5 1.0 CD1 A:ILE831 4.1 42.2 1.0 CB A:PRO810 4.1 68.2 1.0 C06 A:SD51 4.3 72.3 1.0 C12 A:SD51 4.4 73.6 1.0 CD A:PRO810 4.4 74.7 1.0 N11 A:SD51 4.5 75.5 1.0 N20 A:SD51 4.6 79.2 1.0 CD1 A:ILE879 4.7 32.7 1.0 C02 A:SD51 4.7 66.0 1.0 CB A:ILE831 4.7 43.2 1.0 CG1 A:ILE831 4.8 42.6 1.0 CB A:LYS833 4.9 43.1 1.0 C25 A:SD51 4.9 83.2 1.0 N07 A:SD51 5.0 69.7 1.0

S.M.Maira, S.Pecchi, A.Huang, M.Burger, M.Knapp, D.Sterker, C.Schnell, D.Guthy, T.Nagel, M.Wiesmann, S.Brachmann, C.Fritsch, M.Dorsch, P.Chene, K.Shoemaker, A.De Pover, D.Menezes, G.Martiny-Baron, D.Fabbro, C.J.Wilson, R.Schlegel, F.Hofmann, C.Garcia-Echeverria, W.R.Sellers, C.F.Voliva. Identification and Characterization of Nvp-BKM120, An Orally Available Pan-Class I PI3-Kinase Inhibitor. Mol.Cancer Ther. V. 11 317 2012.
ISSN: ISSN 1535-7163
PubMed: 22188813
DOI: 10.1158/1535-7163.MCT-11-0474