Fluorine in PDB 4jps: Co-Crystal Structures of the Lipid Kinase PI3K Alpha with Pan and Isoform Selective Inhibitors

All present enzymatic activity of Co-Crystal Structures of the Lipid Kinase PI3K Alpha with Pan and Isoform Selective Inhibitors:
2.7.1.153; 2.7.11.1;

The structure of Co-Crystal Structures of the Lipid Kinase PI3K Alpha with Pan and Isoform Selective Inhibitors, PDB code: 4jps 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)	50.00 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	104.865, 106.195, 133.667, 90.00, 90.00, 90.00
R / Rfree (%)	20.5 / 22.8

The binding sites of Fluorine atom in the Co-Crystal Structures of the Lipid Kinase PI3K Alpha with Pan and Isoform Selective Inhibitors (pdb code 4jps). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Co-Crystal Structures of the Lipid Kinase PI3K Alpha with Pan and Isoform Selective Inhibitors, PDB code: 4jps:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Co-Crystal Structures of the Lipid Kinase PI3K Alpha with Pan and Isoform Selective Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Co-Crystal Structures of the Lipid Kinase PI3K Alpha with Pan and Isoform Selective Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F1102 b:40.4 occ:1.00 F2 A:1LT1102 0.0 40.4 1.0 C18 A:1LT1102 1.3 41.3 1.0 F A:1LT1102 2.1 43.1 1.0 F1 A:1LT1102 2.1 42.9 1.0 C15 A:1LT1102 2.4 36.9 1.0 C16 A:1LT1102 2.9 37.1 1.0 C17 A:1LT1102 2.9 35.0 1.0 O A:HOH1606 3.0 56.7 1.0 NZ A:LYS802 3.4 58.4 1.0 CD A:LYS802 3.4 41.6 1.0 CE A:LYS802 3.7 46.1 1.0 C13 A:1LT1102 3.8 31.5 1.0 CG A:PRO778 3.9 38.1 1.0 CB A:PRO778 4.3 34.2 1.0 N4 A:1LT1102 4.3 28.3 1.0 CG2 A:ILE800 4.7 28.8 1.0 OG A:SER774 4.7 67.3 1.0 C14 A:1LT1102 4.7 28.9 1.0 CG A:LYS802 4.7 35.5 1.0 CD1 A:ILE848 5.0 38.2 1.0

Fluorine binding site 2 out of 3 in the Co-Crystal Structures of the Lipid Kinase PI3K Alpha with Pan and Isoform Selective Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Co-Crystal Structures of the Lipid Kinase PI3K Alpha with Pan and Isoform Selective Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F1102 b:43.1 occ:1.00 F A:1LT1102 0.0 43.1 1.0 C18 A:1LT1102 1.3 41.3 1.0 F1 A:1LT1102 2.1 42.9 1.0 F2 A:1LT1102 2.1 40.4 1.0 C15 A:1LT1102 2.5 36.9 1.0 N4 A:1LT1102 2.9 28.3 1.0 C17 A:1LT1102 3.0 35.0 1.0 C13 A:1LT1102 3.0 31.5 1.0 NZ A:LYS802 3.2 58.4 1.0 CD1 A:ILE848 3.3 38.2 1.0 O A:HOH1219 3.4 42.7 1.0 CE A:LYS802 3.4 46.1 1.0 O A:HOH1346 3.5 59.4 1.0 C16 A:1LT1102 3.7 37.1 1.0 CD A:LYS802 3.9 41.6 1.0 C12 A:1LT1102 4.0 27.1 1.0 C14 A:1LT1102 4.2 28.9 1.0 O A:HOH1606 4.5 56.7 1.0 CG1 A:ILE848 4.5 32.6 1.0 CG2 A:ILE800 5.0 28.8 1.0

Fluorine binding site 3 out of 3 in the Co-Crystal Structures of the Lipid Kinase PI3K Alpha with Pan and Isoform Selective Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Co-Crystal Structures of the Lipid Kinase PI3K Alpha with Pan and Isoform Selective Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F1102 b:42.9 occ:1.00 F1 A:1LT1102 0.0 42.9 1.0 C18 A:1LT1102 1.3 41.3 1.0 F A:1LT1102 2.1 43.1 1.0 F2 A:1LT1102 2.1 40.4 1.0 C15 A:1LT1102 2.5 36.9 1.0 C16 A:1LT1102 3.0 37.1 1.0 C13 A:1LT1102 3.0 31.5 1.0 CG2 A:ILE800 3.2 28.8 1.0 C14 A:1LT1102 3.5 28.9 1.0 N4 A:1LT1102 3.6 28.3 1.0 CD1 A:ILE848 3.7 38.2 1.0 CD1 A:ILE800 3.7 39.8 1.0 C17 A:1LT1102 3.8 35.0 1.0 CB A:ILE800 4.0 29.2 1.0 CG1 A:ILE800 4.3 29.5 1.0 CD A:LYS802 4.5 41.6 1.0 C12 A:1LT1102 4.5 27.1 1.0 C10 A:1LT1102 4.5 28.1 1.0 CE A:LYS802 4.7 46.1 1.0 CB A:PRO778 4.7 34.2 1.0 SD A:MET772 4.7 39.5 1.0 CG1 A:ILE848 4.8 32.6 1.0 NZ A:LYS802 4.8 58.4 1.0 CB A:ILE848 4.8 32.2 1.0 CE A:MET772 4.8 36.4 1.0 CG A:PRO778 4.9 38.1 1.0 CG2 A:ILE848 4.9 33.7 1.0 C11 A:1LT1102 5.0 28.0 1.0

P.Furet, V.Guagnano, R.A.Fairhurst, P.Imbach-Weese, I.Bruce, M.Knapp, C.Fritsch, F.Blasco, J.Blanz, R.Aichholz, J.Hamon, D.Fabbro, G.Caravatti. Discovery of Nvp-BYL719 A Potent and Selective Phosphatidylinositol-3 Kinase Alpha Inhibitor Selected For Clinical Evaluation. Bioorg.Med.Chem.Lett. V. 23 3741 2013.
ISSN: ISSN 0960-894X
PubMed: 23726034
DOI: 10.1016/J.BMCL.2013.05.007