Chlorine 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:

Fluorine

(F)

2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine where determined in the PI3KDELTA in Complex with the Inhibitor Gs-643624, PDB code: 5t7f:
Jump to Chlorine binding site number: 1; 2;

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1101 b:70.5 occ:1.00 CL2 A:76C1101 0.0 70.5 1.0 C20 A:76C1101 1.7 48.2 1.0 C21 A:76C1101 2.6 45.7 1.0 C17 A:76C1101 2.8 46.9 1.0 O25 A:76C1101 2.9 56.5 1.0 C16 A:76C1101 3.3 49.4 1.0 C A:PHE751 3.5 48.9 1.0 O A:PHE751 3.6 51.6 1.0 CG2 A:THR750 3.6 30.0 1.0 CB A:TRP760 3.7 41.7 1.0 N A:MET752 3.7 54.3 1.0 C22 A:76C1101 4.0 47.4 1.0 CA A:PHE751 4.0 49.9 1.0 C18 A:76C1101 4.1 43.5 1.0 N A:PHE751 4.1 44.5 1.0 CA A:MET752 4.1 59.7 1.0 CE3 A:TRP760 4.1 43.9 1.0 CG A:TRP760 4.2 47.7 1.0 CB A:MET752 4.3 56.4 1.0 CD2 A:TRP760 4.3 45.7 1.0 C23 A:76C1101 4.5 37.0 1.0 C A:THR750 4.6 47.1 1.0 OG1 A:THR750 4.6 45.4 1.0 N15 A:76C1101 4.7 52.6 1.0 CB A:THR750 4.7 40.6 1.0 O A:THR750 4.9 42.6 1.0 CA A:TRP760 5.0 38.2 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1101 b:73.6 occ:1.00 CL2 B:76C1101 0.0 73.6 1.0 C20 B:76C1101 1.7 47.9 1.0 C21 B:76C1101 2.6 46.3 1.0 C17 B:76C1101 2.8 51.4 1.0 O25 B:76C1101 2.9 55.3 1.0 C16 B:76C1101 3.3 53.9 1.0 C B:PHE751 3.5 47.6 1.0 O B:PHE751 3.6 51.6 1.0 N B:MET752 3.7 49.6 1.0 CG2 B:THR750 3.7 33.2 1.0 CB B:TRP760 3.8 35.7 1.0 C22 B:76C1101 4.0 49.8 1.0 CA B:PHE751 4.0 48.5 1.0 CA B:MET752 4.0 56.6 1.0 CE3 B:TRP760 4.1 43.3 1.0 C18 B:76C1101 4.1 47.6 1.0 N B:PHE751 4.1 50.8 1.0 CB B:MET752 4.2 55.4 1.0 CG B:TRP760 4.3 50.7 1.0 CD2 B:TRP760 4.4 49.3 1.0 C23 B:76C1101 4.5 41.9 1.0 C B:THR750 4.6 50.4 1.0 OG1 B:THR750 4.6 51.2 1.0 N15 B:76C1101 4.7 52.8 1.0 CB B:THR750 4.7 43.8 1.0 O B:THR750 4.9 43.9 1.0 CZ3 B:TRP760 5.0 47.1 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.