Chlorine in PDB 8bcy: Human PI3KDELTA in Complex with Compound 13

All present enzymatic activity of Human PI3KDELTA in Complex with Compound 13:
2.7.1.137; 2.7.1.153;

The structure of Human PI3KDELTA in Complex with Compound 13, PDB code: 8bcy was solved by D.Pala, R.Mazzucato, A.M.Capelli, F.Rancati, M.Biagetti, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	86.51 / 2.43
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	90.603, 108.809, 142.623, 90, 90, 90
R / Rfree (%)	22.4 / 26.3

The binding sites of Chlorine atom in the Human PI3KDELTA in Complex with Compound 13 (pdb code 8bcy). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human PI3KDELTA in Complex with Compound 13, PDB code: 8bcy:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human PI3KDELTA in Complex with Compound 13


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 13 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1101 b:73.4 occ:1.00 CL20 A:I3H1101 0.0 73.4 1.0 C19 A:I3H1101 1.7 74.1 1.0 C18 A:I3H1101 2.7 78.4 1.0 C21 A:I3H1101 2.7 96.6 1.0 O A:PRO758 3.0 68.3 1.0 CL22 A:I3H1101 3.2 84.7 1.0 C A:PRO758 3.3 65.8 1.0 CB A:PRO758 3.5 69.3 1.0 C A:LEU759 3.5 65.0 1.0 CG A:PRO758 3.6 76.8 1.0 O A:LEU759 3.6 62.1 1.0 CG2 A:ILE777 3.7 55.8 1.0 N A:TRP760 3.7 61.7 1.0 N A:LEU759 3.8 56.8 1.0 CB A:TRP760 3.9 71.8 1.0 C17 A:I3H1101 4.0 91.8 1.0 C23 A:I3H1101 4.0 89.7 1.0 CA A:PRO758 4.0 72.5 1.0 CA A:LEU759 4.1 61.9 1.0 CA A:TRP760 4.1 65.2 1.0 CE3 A:TRP760 4.4 62.0 1.0 CG1 A:ILE777 4.5 61.4 1.0 C16 A:I3H1101 4.5 100.7 1.0 N A:MET752 4.6 92.2 1.0 CA A:PHE751 4.6 79.2 1.0 CB A:ILE777 4.7 52.9 1.0 CG A:MET752 4.7 96.3 1.0 CD A:PRO758 4.7 72.6 1.0 N A:PRO758 4.8 78.1 1.0 C A:PHE751 4.9 93.5 1.0 CG A:TRP760 5.0 70.3 1.0 CD1 A:ILE777 5.0 65.5 1.0

Chlorine binding site 2 out of 2 in the Human PI3KDELTA in Complex with Compound 13


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human PI3KDELTA in Complex with Compound 13 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1101 b:84.7 occ:1.00 CL22 A:I3H1101 0.0 84.7 1.0 C21 A:I3H1101 1.7 96.6 1.0 C23 A:I3H1101 2.7 89.7 1.0 C19 A:I3H1101 2.7 74.1 1.0 CL20 A:I3H1101 3.2 73.4 1.0 C A:PHE751 3.4 93.5 1.0 O A:PHE751 3.6 94.7 1.0 N A:MET752 3.6 92.2 1.0 CA A:PHE751 3.8 79.2 1.0 CB A:TRP760 3.9 71.8 1.0 C16 A:I3H1101 4.0 100.7 1.0 CB A:MET752 4.0 94.6 1.0 C18 A:I3H1101 4.0 78.4 1.0 CE3 A:TRP760 4.2 62.0 1.0 N A:PHE751 4.3 80.7 1.0 CA A:MET752 4.3 101.0 1.0 CG A:MET752 4.4 96.3 1.0 CG A:TRP760 4.5 70.3 1.0 C17 A:I3H1101 4.5 91.8 1.0 CD2 A:TRP760 4.5 63.5 1.0 CG2 A:THR750 4.6 73.3 1.0 O A:PRO758 4.7 68.3 1.0 C A:THR750 4.8 77.4 1.0 O A:THR750 4.9 75.9 1.0

R.Mazzucato, M.Roberti, A.M.Capelli, F.Rancati, M.Biagetti, C.Fiorelli, P.Bruno, P.Ronchi, S.Bertolini, M.Corsi, D.Pala. Application of An "Inhalation By Design" Approach to the Identification and in-Vitro Evaluation of Novel Purine Based PI3K Delta Inhibitors. Eur.J.Med.Chem. V. 254 15331 2023.
ISSN: ISSN 0223-5234
PubMed: 37094451
DOI: 10.1016/J.EJMECH.2023.115331