Chlorine in PDB 6q6y: PI3K Delta in Complex with N(2CHLORO5PHENYLPYRIDIN3YL) Benzenesulfonamide

All present enzymatic activity of PI3K Delta in Complex with N(2CHLORO5PHENYLPYRIDIN3YL) Benzenesulfonamide:
2.7.1.153;

The structure of PI3K Delta in Complex with N(2CHLORO5PHENYLPYRIDIN3YL) Benzenesulfonamide, PDB code: 6q6y was solved by M.A.Convery, P.Rowland, K.Down, N.Barton, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	69.13 / 2.03
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	141.690, 64.210, 116.370, 90.00, 102.62, 90.00
R / Rfree (%)	17.4 / 20.9

The binding sites of Chlorine atom in the PI3K Delta in Complex with N(2CHLORO5PHENYLPYRIDIN3YL) Benzenesulfonamide (pdb code 6q6y). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the PI3K Delta in Complex with N(2CHLORO5PHENYLPYRIDIN3YL) Benzenesulfonamide, PDB code: 6q6y:

Chlorine binding site 1 out of 1 in the PI3K Delta in Complex with N(2CHLORO5PHENYLPYRIDIN3YL) Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of PI3K Delta in Complex with N(2CHLORO5PHENYLPYRIDIN3YL) Benzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl4001 b:82.0 occ:1.00 CL A:HKQ4001 0.0 82.0 1.0 C A:HKQ4001 1.7 78.4 1.0 N A:HKQ4001 2.6 78.0 1.0 C4 A:HKQ4001 2.7 77.3 1.0 N1 A:HKQ4001 3.0 80.3 1.0 OD1 A:ASP911 3.3 86.5 1.0 CA A:ASP911 3.6 55.2 1.0 O A:HOH4112 3.7 59.0 1.0 CB A:ASP911 3.7 59.8 1.0 NZ A:LYS779 3.8 88.8 1.0 C1 A:HKQ4001 3.8 75.6 1.0 N A:ASP911 3.9 52.8 1.0 CG A:ASP911 3.9 84.0 1.0 C3 A:HKQ4001 4.0 75.7 1.0 O A:HOH4134 4.0 67.8 1.0 CD1 A:ILE825 4.1 40.4 1.0 CE A:LYS779 4.4 77.2 1.0 C2 A:HKQ4001 4.5 73.7 1.0 S A:HKQ4001 4.6 83.5 1.0 OD1 A:ASP787 4.6 63.9 1.0 CD A:LYS779 4.7 63.7 1.0 C6 A:HKQ4001 4.9 87.8 1.0 O A:HKQ4001 4.9 84.3 1.0 C A:ASP911 5.0 58.4 1.0

N.Barton, M.Convery, A.W.J.Cooper, K.Down, J.N.Hamblin, G.Inglis, S.Peace, J.Rowedder, P.Rowland, J.A.Taylor, N.Wellaway. Discovery of Potent, Efficient, and Selective Inhibitors of Phosphoinositide 3-Kinase Delta Through A Deconstruction and Regrowth Approach. J.Med.Chem. V. 61 11061 2018.
ISSN: ISSN 0022-2623
PubMed: 30532965
DOI: 10.1021/ACS.JMEDCHEM.8B01556