Fluorine in PDB 7r2b: PI3KDELTA in Complex with An Inhibitor

All present enzymatic activity of PI3KDELTA in Complex with An Inhibitor:
2.7.1.137; 2.7.1.153;

The structure of PI3KDELTA in Complex with An Inhibitor, PDB code: 7r2b 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)	58.14 / 2.70
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	142.29, 64.056, 117.185, 90, 103.19, 90
R / Rfree (%)	22.2 / 26.6

The binding sites of Fluorine atom in the PI3KDELTA in Complex with An Inhibitor (pdb code 7r2b). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the PI3KDELTA in Complex with An Inhibitor, PDB code: 7r2b:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the PI3KDELTA in Complex with An Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of PI3KDELTA in Complex with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:47.5 occ:1.00 F2 A:H5I1101 0.0 47.5 1.0 C16 A:H5I1101 1.3 46.2 1.0 F1 A:H5I1101 2.1 45.9 1.0 F A:H5I1101 2.1 46.9 1.0 C15 A:H5I1101 2.4 44.5 1.0 C5 A:H5I1101 2.9 41.3 1.0 C12 A:H5I1101 3.2 43.0 1.0 O1 A:H5I1101 3.2 40.8 1.0 N6 A:H5I1101 3.2 44.3 1.0 C6 A:H5I1101 3.4 42.0 1.0 CE A:MET752 3.4 63.5 1.0 CG A:PRO758 4.0 41.2 1.0 C4 A:H5I1101 4.0 41.2 1.0 C3 A:H5I1101 4.2 40.5 1.0 C14 A:H5I1101 4.5 44.0 1.0 C13 A:H5I1101 4.5 42.8 1.0 CB A:PRO758 4.5 40.4 1.0 N A:H5I1101 4.5 40.6 1.0 CE A:LYS779 4.6 51.9 1.0 N1 A:H5I1101 4.7 41.6 1.0 OD2 A:ASP911 4.8 61.7 1.0 NZ A:LYS779 5.0 54.6 1.0

Fluorine binding site 2 out of 3 in the PI3KDELTA in Complex with An Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of PI3KDELTA in Complex with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:46.9 occ:1.00 F A:H5I1101 0.0 46.9 1.0 C16 A:H5I1101 1.3 46.2 1.0 F2 A:H5I1101 2.1 47.5 1.0 F1 A:H5I1101 2.1 45.9 1.0 C15 A:H5I1101 2.4 44.5 1.0 C12 A:H5I1101 3.0 43.0 1.0 C6 A:H5I1101 3.1 42.0 1.0 CE A:MET752 3.2 63.5 1.0 C5 A:H5I1101 3.2 41.3 1.0 CG2 A:ILE777 3.3 36.8 1.0 N6 A:H5I1101 3.4 44.3 1.0 CD1 A:ILE825 3.8 36.4 1.0 N1 A:H5I1101 3.9 41.6 1.0 CB A:PRO758 3.9 40.4 1.0 CG A:PRO758 4.0 41.2 1.0 CD1 A:ILE777 4.1 38.8 1.0 C4 A:H5I1101 4.1 41.2 1.0 C13 A:H5I1101 4.2 42.8 1.0 CB A:ILE777 4.4 37.0 1.0 C14 A:H5I1101 4.5 44.0 1.0 O1 A:H5I1101 4.5 40.8 1.0 C7 A:H5I1101 4.6 40.8 1.0 CG1 A:ILE777 4.7 37.5 1.0 N2 A:H5I1101 4.8 41.0 1.0 SD A:MET752 4.8 62.2 1.0 N4 A:H5I1101 4.9 43.2 1.0 CE A:LYS779 4.9 51.9 1.0 CD A:LYS779 4.9 48.3 1.0

Fluorine binding site 3 out of 3 in the PI3KDELTA in Complex with An Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of PI3KDELTA in Complex with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:45.9 occ:1.00 F1 A:H5I1101 0.0 45.9 1.0 C16 A:H5I1101 1.3 46.2 1.0 F2 A:H5I1101 2.1 47.5 1.0 F A:H5I1101 2.1 46.9 1.0 C15 A:H5I1101 2.4 44.5 1.0 N6 A:H5I1101 2.6 44.3 1.0 CE A:LYS779 2.9 51.9 1.0 CD A:LYS779 3.2 48.3 1.0 CG A:PRO758 3.4 41.2 1.0 NZ A:LYS779 3.5 54.6 1.0 C12 A:H5I1101 3.7 43.0 1.0 C14 A:H5I1101 3.9 44.0 1.0 CB A:PRO758 3.9 40.4 1.0 CG A:LYS779 3.9 44.4 1.0 CD1 A:ILE825 4.1 36.4 1.0 CB A:LYS779 4.4 41.7 1.0 C6 A:H5I1101 4.4 42.0 1.0 CE A:MET752 4.5 63.5 1.0 C5 A:H5I1101 4.6 41.3 1.0 N5 A:H5I1101 4.6 44.4 1.0 C13 A:H5I1101 4.7 42.8 1.0 O A:HOH1215 4.7 68.2 1.0 CG2 A:ILE777 4.7 36.8 1.0 CD A:PRO758 4.8 39.9 1.0 N4 A:H5I1101 4.8 43.2 1.0

R.A.Fairhurst, P.Furet, P.Imbach-Weese, F.Stauffer, H.Rueeger, C.Mccarthy, S.Ripoche, S.Oswald, B.Arnaud, A.Jary, M.Maira, C.Schnell, D.A.Guthy, M.Wartmann, M.Kiffe, S.Desrayaud, F.Blasco, T.Widmer, F.Seiler, S.Gutmann, M.Knapp, G.Caravatti. Identification of Nvp-CLR457 As An Orally Bioavailable Non-Cns-Penetrant Pan-Class Ia Phosphoinositol-3-Kinase Inhibitor. J.Med.Chem. V. 65 8345 2022.
ISSN: ISSN 0022-2623
PubMed: 35500094
DOI: 10.1021/ACS.JMEDCHEM.2C00267