Chlorine in PDB 4gv1: Pkb Alpha in Complex with AZD5363

All present enzymatic activity of Pkb Alpha in Complex with AZD5363:
2.7.11.1;

The structure of Pkb Alpha in Complex with AZD5363, PDB code: 4gv1 was solved by M.Addie, P.Ballard, G.Bird, D.Buttar, G.Currie, B.Davies, J.Debreczeni, H.Dry, P.Dudley, R.Greenwood, G.Hatter, A.Jestel, P.D.Johnson, J.G.Kettle, C.Lane, G.Lamont, A.Leach, R.W.A.Luke, D.Ogilvie, K.Page, M.Pass, S.Steinbacher, H.Steuber, S.Pearson, L.Ruston, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	54.55 / 1.49
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	46.852, 58.556, 150.472, 90.00, 90.00, 90.00
R / Rfree (%)	18.1 / 21

The binding sites of Chlorine atom in the Pkb Alpha in Complex with AZD5363 (pdb code 4gv1). 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 Pkb Alpha in Complex with AZD5363, PDB code: 4gv1:

Chlorine binding site 1 out of 1 in the Pkb Alpha in Complex with AZD5363


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Pkb Alpha in Complex with AZD5363 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:26.0 occ:1.00 CL3 A:0XZ501 0.0 26.0 1.0 C27 A:0XZ501 1.7 17.2 1.0 C28 A:0XZ501 2.7 15.8 1.0 C26 A:0XZ501 2.7 18.0 1.0 C A:GLY162 3.4 18.0 1.0 N A:LYS163 3.5 15.8 1.0 CD A:LYS179 3.5 17.3 1.0 O A:GLY162 3.6 17.3 1.0 CD2 A:LEU181 3.7 16.4 1.0 CG A:LYS179 3.8 11.9 1.0 CA A:GLY162 3.8 18.4 1.0 O A:HOH853 3.9 31.2 1.0 O A:LYS163 4.0 12.7 1.0 C25 A:0XZ501 4.0 16.1 1.0 C29 A:0XZ501 4.0 22.4 1.0 CA A:LYS163 4.0 15.5 1.0 N A:GLY162 4.0 20.9 1.0 C A:LYS163 4.0 12.6 1.0 CG2 A:VAL164 4.1 12.2 1.0 O1 A:GOL503 4.3 37.8 1.0 C24 A:0XZ501 4.5 16.1 1.0 N A:VAL164 4.7 10.6 1.0 C A:PHE161 4.7 25.1 1.0 O A:ILE180 4.9 13.4 1.0 CE A:LYS179 4.9 21.3 1.0 C1 A:GOL503 4.9 46.3 1.0 CB A:LYS179 5.0 12.6 1.0

M.Addie, P.Ballard, D.Buttar, C.Crafter, G.Currie, B.R.Davies, J.Debreczeni, H.Dry, P.Dudley, R.Greenwood, P.D.Johnson, J.G.Kettle, C.Lane, G.Lamont, A.Leach, R.W.Luke, J.Morris, D.Ogilvie, K.Page, M.Pass, S.Pearson, L.Ruston. Discovery of 4-Amino-N-[(1S)-1-(4-Chlorophenyl) -3-Hydroxypropyl]-1-(7H-Pyrrolo[2,3-D]Pyrimidin-4-Yl) Piperidine-4-Carboxamide (AZD5363), An Orally Bioavailable, Potent Inhibitor of Akt Kinases. J.Med.Chem. V. 56 2059 2013.
ISSN: ISSN 0022-2623
PubMed: 23394218
DOI: 10.1021/JM301762V