Chlorine in PDB 6oco: Human PI3KDELTA in Complex with Compound 6

All present enzymatic activity of Human PI3KDELTA in Complex with Compound 6:
2.7.1.153;

The structure of Human PI3KDELTA in Complex with Compound 6, PDB code: 6oco was solved by C.A.Lesburg, M.A.Augustin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	86.54 / 2.58
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	91.017, 108.981, 142.394, 90.00, 90.00, 90.00
R / Rfree (%)	25.9 / 29.6

The binding sites of Chlorine atom in the Human PI3KDELTA in Complex with Compound 6 (pdb code 6oco). 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 Human PI3KDELTA in Complex with Compound 6, PDB code: 6oco:

Chlorine binding site 1 out of 1 in the Human PI3KDELTA in Complex with Compound 6


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human PI3KDELTA in Complex with Compound 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1101 b:94.9 occ:1.00 CL1 A:M5V1101 0.0 94.9 1.0 C12 A:M5V1101 1.7 90.9 1.0 C14 A:M5V1101 2.7 89.7 1.0 C11 A:M5V1101 2.7 91.5 1.0 NZ A:LYS708 3.7 0.1 1.0 CA A:MET752 3.7 88.4 1.0 N A:ASP753 3.8 89.2 1.0 C10 A:M5V1101 4.0 91.2 1.0 O A:PHE751 4.0 86.6 1.0 C8 A:M5V1101 4.0 87.5 1.0 C A:MET752 4.3 89.0 1.0 CB A:MET752 4.5 89.2 1.0 C9 A:M5V1101 4.5 90.6 1.0 N A:MET752 4.6 87.3 1.0 C A:PHE751 4.6 85.6 1.0 CG A:MET752 4.8 91.7 1.0 CE A:LYS708 4.8 0.7 1.0 CB A:ASP753 4.9 90.7 1.0 CA A:ASP753 5.0 89.5 1.0

H.Zhou, M.A.Mcgowan, K.Lipford, M.Christopher, X.Fradera, D.Witter, C.A.Lesburg, C.Li, J.L.Methot, J.Lampe, A.Achab, L.Shaffer, P.Goldenblatt, S.Shah, A.Bass, G.Schroeder, D.Chen, H.Zeng, M.A.Augustin, J.D.Katz. Discovery and Optimization of Heteroaryl Piperazines As Potent and Selective PI3K Delta Inhibitors. Bioorg.Med.Chem.Lett. V. 30 26715 2020.
ISSN: ESSN 1464-3405
PubMed: 31757666
DOI: 10.1016/J.BMCL.2019.126715