Fluorine in PDB 5t7f: PI3KDELTA in Complex with the Inhibitor Gs-643624

All present enzymatic activity of PI3KDELTA in Complex with the Inhibitor Gs-643624:
2.7.1.153;

The structure of PI3KDELTA in Complex with the Inhibitor Gs-643624, PDB code: 5t7f 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)	45.90 / 2.60
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	64.226, 142.794, 221.067, 90.00, 90.06, 90.00
R / Rfree (%)	23 / 29.4

The structure of PI3KDELTA in Complex with the Inhibitor Gs-643624 also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the PI3KDELTA in Complex with the Inhibitor Gs-643624 (pdb code 5t7f). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the PI3KDELTA in Complex with the Inhibitor Gs-643624, PDB code: 5t7f:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the PI3KDELTA in Complex with the Inhibitor Gs-643624


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-643624 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:56.7 occ:1.00 F33 A:76C1101 0.0 56.7 1.0 C30 A:76C1101 1.3 52.4 1.0 C29 A:76C1101 2.4 50.3 1.0 C31 A:76C1101 2.4 57.2 1.0 C32 A:76C1101 2.8 51.7 1.0 OG1 A:THR833 3.4 51.9 1.0 N28 A:76C1101 3.6 43.6 1.0 OD1 A:ASP832 3.6 63.6 1.0 C26 A:76C1101 3.6 52.0 1.0 CG2 A:THR833 3.8 49.5 1.0 CB A:ASN836 3.9 61.8 1.0 ND2 A:ASN836 3.9 66.9 1.0 C27 A:76C1101 4.0 40.8 1.0 CG A:ASN836 4.1 66.4 1.0 CB A:THR833 4.2 57.5 1.0 N A:THR833 4.5 56.6 1.0 CG A:ASP832 4.7 58.2 1.0 N15 A:76C1101 4.9 52.6 1.0 OD1 A:ASN836 4.9 68.8 1.0

Fluorine binding site 2 out of 2 in the PI3KDELTA in Complex with the Inhibitor Gs-643624


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 the Inhibitor Gs-643624 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1101 b:62.7 occ:1.00 F33 B:76C1101 0.0 62.7 1.0 C30 B:76C1101 1.3 54.5 1.0 C29 B:76C1101 2.4 56.1 1.0 C31 B:76C1101 2.4 54.9 1.0 C32 B:76C1101 2.8 56.1 1.0 OG1 B:THR833 3.5 55.8 1.0 N28 B:76C1101 3.6 47.4 1.0 C26 B:76C1101 3.6 54.2 1.0 CG2 B:THR833 3.7 57.0 1.0 OD1 B:ASP832 3.7 65.5 1.0 CB B:ASN836 3.8 63.8 1.0 ND2 B:ASN836 3.8 68.4 1.0 CG B:ASN836 4.0 65.5 1.0 C27 B:76C1101 4.0 45.4 1.0 CB B:THR833 4.2 57.6 1.0 N B:THR833 4.6 59.2 1.0 N15 B:76C1101 4.9 52.8 1.0 CG B:ASP832 4.9 61.7 1.0 OD1 B:ASN836 4.9 66.5 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.