Fluorine in PDB 5o83: Discovery of CDZ173 (Leniolisib), Representing A Structurally Novel Class of PI3K Delta-Selective Inhibitors

All present enzymatic activity of Discovery of CDZ173 (Leniolisib), Representing A Structurally Novel Class of PI3K Delta-Selective Inhibitors:
2.7.1.153;

The structure of Discovery of CDZ173 (Leniolisib), Representing A Structurally Novel Class of PI3K Delta-Selective Inhibitors, PDB code: 5o83 was solved by S.Gutmann, G.Rummel, B.Shrestha, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	58.10 / 2.90
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	142.120, 63.990, 116.540, 90.00, 102.89, 90.00
R / Rfree (%)	23 / 27.4

The binding sites of Fluorine atom in the Discovery of CDZ173 (Leniolisib), Representing A Structurally Novel Class of PI3K Delta-Selective Inhibitors (pdb code 5o83). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Discovery of CDZ173 (Leniolisib), Representing A Structurally Novel Class of PI3K Delta-Selective Inhibitors, PDB code: 5o83:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Discovery of CDZ173 (Leniolisib), Representing A Structurally Novel Class of PI3K Delta-Selective Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Discovery of CDZ173 (Leniolisib), Representing A Structurally Novel Class of PI3K Delta-Selective Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:44.5 occ:1.00 F2 A:9NQ1101 0.0 44.5 1.0 C20 A:9NQ1101 1.3 43.9 1.0 F A:9NQ1101 2.1 45.1 1.0 F1 A:9NQ1101 2.1 45.0 1.0 C18 A:9NQ1101 2.4 39.9 1.0 O1 A:9NQ1101 2.7 40.8 1.0 C16 A:9NQ1101 2.9 38.5 1.0 CD A:LYS779 3.1 44.6 1.0 CD1 A:ILE825 3.4 37.4 1.0 CE A:LYS779 3.4 53.7 1.0 C19 A:9NQ1101 3.5 36.5 1.0 NZ A:LYS779 3.8 66.0 1.0 CB A:LYS779 3.8 31.3 1.0 CG A:PRO758 3.9 33.8 1.0 C17 A:9NQ1101 3.9 42.2 1.0 CG A:LYS779 4.0 37.8 1.0 CB A:PRO758 4.1 28.9 1.0 N5 A:9NQ1101 4.2 36.5 1.0 CG2 A:ILE777 4.4 30.3 1.0 CG1 A:ILE825 4.7 27.7 1.0 C14 A:9NQ1101 4.7 33.4 1.0 C15 A:9NQ1101 4.9 34.7 1.0

Fluorine binding site 2 out of 3 in the Discovery of CDZ173 (Leniolisib), Representing A Structurally Novel Class of PI3K Delta-Selective Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Discovery of CDZ173 (Leniolisib), Representing A Structurally Novel Class of PI3K Delta-Selective Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:45.1 occ:1.00 F A:9NQ1101 0.0 45.1 1.0 C20 A:9NQ1101 1.3 43.9 1.0 F2 A:9NQ1101 2.1 44.5 1.0 F1 A:9NQ1101 2.1 45.0 1.0 C18 A:9NQ1101 2.4 39.9 1.0 C19 A:9NQ1101 2.7 36.5 1.0 CG2 A:ILE777 3.4 30.3 1.0 CB A:PRO758 3.4 28.9 1.0 CE A:MET752 3.4 38.0 1.0 CG A:PRO758 3.5 33.8 1.0 SD A:MET752 3.7 41.9 1.0 C16 A:9NQ1101 3.7 38.5 1.0 C14 A:9NQ1101 4.1 33.4 1.0 O1 A:9NQ1101 4.1 40.8 1.0 CD1 A:ILE825 4.3 37.4 1.0 CD1 A:ILE777 4.4 35.7 1.0 CB A:ILE777 4.6 29.5 1.0 CD A:LYS779 4.7 44.6 1.0 N5 A:9NQ1101 4.7 36.5 1.0 CD A:PRO758 4.8 30.2 1.0 C15 A:9NQ1101 4.9 34.7 1.0 CG1 A:ILE777 4.9 30.1 1.0 N4 A:9NQ1101 4.9 32.7 1.0 CA A:PRO758 5.0 27.9 1.0

Fluorine binding site 3 out of 3 in the Discovery of CDZ173 (Leniolisib), Representing A Structurally Novel Class of PI3K Delta-Selective Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Discovery of CDZ173 (Leniolisib), Representing A Structurally Novel Class of PI3K Delta-Selective Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:45.0 occ:1.00 F1 A:9NQ1101 0.0 45.0 1.0 C20 A:9NQ1101 1.3 43.9 1.0 F2 A:9NQ1101 2.1 44.5 1.0 F A:9NQ1101 2.1 45.1 1.0 C18 A:9NQ1101 2.4 39.9 1.0 O1 A:9NQ1101 3.2 40.8 1.0 C16 A:9NQ1101 3.2 38.5 1.0 C19 A:9NQ1101 3.3 36.5 1.0 CG A:PRO758 3.8 33.8 1.0 OD1 A:ASP911 4.2 70.8 1.0 CD A:LYS779 4.2 44.6 1.0 NZ A:LYS779 4.3 66.0 1.0 CB A:SER754 4.5 41.2 1.0 N5 A:9NQ1101 4.5 36.5 1.0 CB A:PRO758 4.5 28.9 1.0 C14 A:9NQ1101 4.5 33.4 1.0 CE A:MET752 4.6 38.0 1.0 C17 A:9NQ1101 4.6 42.2 1.0 CE A:LYS779 4.7 53.7 1.0 OD2 A:ASP911 4.7 75.2 1.0 CG A:ASP911 4.9 68.4 1.0 CD A:PRO758 4.9 30.2 1.0 C15 A:9NQ1101 5.0 34.7 1.0

K.Hoegenauer, N.Soldermann, F.Zecri, R.S.Strang, N.Graveleau, R.M.Wolf, N.G.Cooke, A.B.Smith, G.J.Hollingworth, J.Blanz, S.Gutmann, G.Rummel, A.Littlewood-Evans, C.Burkhart. Discovery of CDZ173 (Leniolisib), Representing A Structurally Novel Class of PI3K Delta-Selective Inhibitors. Acs Med Chem Lett V. 8 975 2017.
ISSN: ISSN 1948-5875
PubMed: 28947947
DOI: 10.1021/ACSMEDCHEMLETT.7B00293