Fluorine in PDB 5t8i: PI3KDELTA in Complex with the Inhibitor Gs-9901

All present enzymatic activity of PI3KDELTA in Complex with the Inhibitor Gs-9901:
2.7.1.153;

The structure of PI3KDELTA in Complex with the Inhibitor Gs-9901, PDB code: 5t8i was solved by J.R.Somoza, A.Villasenor, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.88 / 2.60
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	64.045, 142.197, 222.590, 90.00, 90.00, 90.00
R / Rfree (%)	25.2 / 31.3

The structure of PI3KDELTA in Complex with the Inhibitor Gs-9901 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the PI3KDELTA in Complex with the Inhibitor Gs-9901 (pdb code 5t8i). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the PI3KDELTA in Complex with the Inhibitor Gs-9901, PDB code: 5t8i:

Fluorine binding site 1 out of 1 in the PI3KDELTA in Complex with the Inhibitor Gs-9901


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 the Inhibitor Gs-9901 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:76.7 occ:1.00 F32 A:77C1101 0.0 76.7 1.0 C03 A:77C1101 1.3 74.8 1.0 C02 A:77C1101 2.3 76.6 1.0 C04 A:77C1101 2.4 77.5 1.0 HG21 A:ILE777 2.4 88.1 1.0 HD13 A:ILE777 2.5 89.8 1.0 H021 A:77C1101 2.6 92.0 1.0 N07 A:77C1101 2.7 79.5 1.0 HG23 A:ILE777 3.0 88.1 1.0 HE2 A:MET752 3.1 98.4 1.0 CG2 A:ILE777 3.2 73.4 1.0 HE1 A:MET752 3.3 98.4 1.0 CD1 A:ILE777 3.4 74.8 1.0 HG12 A:ILE777 3.4 90.2 1.0 HB2 A:PRO758 3.6 91.8 1.0 C01 A:77C1101 3.6 77.5 1.0 CE A:MET752 3.6 82.0 1.0 C05 A:77C1101 3.6 79.2 1.0 HD11 A:ILE777 3.7 89.8 1.0 CG1 A:ILE777 3.8 75.2 1.0 HG2 A:PRO758 3.8 92.5 1.0 HG22 A:ILE777 3.9 88.1 1.0 C08 A:77C1101 4.0 79.9 1.0 HG3 A:PRO758 4.0 92.5 1.0 H331 A:77C1101 4.0 96.5 1.0 CB A:ILE777 4.1 75.1 1.0 HD12 A:ILE777 4.1 89.8 1.0 C06 A:77C1101 4.1 78.5 1.0 H141 A:77C1101 4.2 93.3 1.0 CG A:PRO758 4.2 77.1 1.0 HE3 A:MET752 4.2 98.4 1.0 CB A:PRO758 4.3 76.5 1.0 N14 A:77C1101 4.4 77.7 1.0 H011 A:77C1101 4.5 93.0 1.0 HB A:ILE777 4.5 90.1 1.0 HB3 A:PRO758 4.6 91.8 1.0 HE3 A:TRP760 4.7 89.4 1.0 HG13 A:ILE777 4.7 90.2 1.0 HB2 A:MET752 4.7 97.2 1.0 C13 A:77C1101 4.8 77.1 1.0 C10 A:77C1101 4.8 79.2 1.0 C29 A:77C1101 4.9 75.9 1.0 HD12 A:ILE825 4.9 87.8 1.0 C21 A:77C1101 4.9 77.6 1.0 N09 A:77C1101 4.9 80.2 1.0 SD A:MET752 5.0 88.0 1.0

L.Patel, J.Chandrasekhar, J.Evarts, K.Forseth, A.Haran, C.Ip, A.Kashishian, M.Kim, D.Koditek, S.Koppenol, L.Lad, E.-I.Lepist, M.E.Mcgrath, S.Perreault, K.Puri, A.Villasenor, J.R.Somoza, B.Steiner, J.Therrien, J.Trilberg, G.Phillips. The Discovery of Gs-9901: A Potent, Selective and Metabolically Stable Inhibitor of PI3KD To Be Published.