Chlorine in PDB 3ocb: AKT1 Kinase Domain with Pyrrolopyrimidine Inhibitor

The structure of AKT1 Kinase Domain with Pyrrolopyrimidine Inhibitor, PDB code: 3ocb was solved by T.H.Morales, G.P.A.Vigers, B.J.Brandhuber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.72 / 2.70
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	86.265, 56.013, 91.650, 90.00, 104.27, 90.00
R / Rfree (%)	21.4 / 28.2

The binding sites of Chlorine atom in the AKT1 Kinase Domain with Pyrrolopyrimidine Inhibitor (pdb code 3ocb). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the AKT1 Kinase Domain with Pyrrolopyrimidine Inhibitor, PDB code: 3ocb:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the AKT1 Kinase Domain with Pyrrolopyrimidine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of AKT1 Kinase Domain with Pyrrolopyrimidine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:64.2 occ:1.00 CL1 A:XM11 0.0 64.2 1.0 C25 A:XM11 1.7 61.3 1.0 C24 A:XM11 2.7 60.4 1.0 C26 A:XM11 2.7 59.5 1.0 C A:GLY162 3.3 68.3 1.0 N A:LYS163 3.3 67.7 1.0 O A:GLY162 3.4 68.4 1.0 CA A:LYS163 3.6 67.1 1.0 C A:LYS163 3.6 66.5 1.0 CG A:LYS179 3.7 63.0 1.0 O A:LYS163 3.8 66.3 1.0 CD A:LYS179 4.0 62.4 1.0 CA A:GLY162 4.0 69.0 1.0 CG2 A:VAL164 4.0 65.2 1.0 C27 A:XM11 4.0 58.2 1.0 C23 A:XM11 4.0 58.9 1.0 N A:GLY162 4.1 69.9 1.0 N A:VAL164 4.2 65.8 1.0 C22 A:XM11 4.5 57.9 1.0 CD2 A:LEU181 4.6 64.3 1.0 N A:GLY159 4.6 71.4 1.0 C A:PHE161 4.8 70.7 1.0 O A:GLY157 4.9 70.4 1.0 CA A:GLY159 4.9 71.5 1.0

Chlorine binding site 2 out of 2 in the AKT1 Kinase Domain with Pyrrolopyrimidine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of AKT1 Kinase Domain with Pyrrolopyrimidine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2 b:68.8 occ:1.00 CL1 B:XM12 0.0 68.8 1.0 C25 B:XM12 1.7 66.7 1.0 C26 B:XM12 2.7 66.2 1.0 C24 B:XM12 2.7 66.0 1.0 C B:GLY162 3.5 73.6 1.0 N B:LYS163 3.6 72.8 1.0 O B:GLY162 3.7 73.5 1.0 CG B:LYS179 3.9 63.1 1.0 CD B:LYS179 3.9 63.2 1.0 C B:LYS163 4.0 71.3 1.0 CA B:LYS163 4.0 72.1 1.0 CG2 B:VAL164 4.0 69.5 1.0 N B:GLY162 4.0 75.2 1.0 O B:LYS163 4.0 71.3 1.0 C27 B:XM12 4.0 65.6 1.0 CA B:GLY162 4.0 74.3 1.0 C23 B:XM12 4.0 65.5 1.0 CD2 B:LEU181 4.0 66.2 1.0 N B:GLY159 4.4 75.6 1.0 C22 B:XM12 4.5 65.4 1.0 N B:VAL164 4.5 70.3 1.0 CA B:GLY159 4.6 75.9 1.0 C B:PHE161 4.8 75.9 1.0 O B:ILE180 5.0 65.7 1.0

J.F.Blake, N.C.Kallan, D.Xiao, R.Xu, J.R.Bencsik, N.J.Skelton, K.L.Spencer, I.S.Mitchell, R.D.Woessner, S.L.Gloor, T.Risom, S.D.Gross, M.Martinson, T.H.Morales, G.P.Vigers, B.J.Brandhuber. Discovery of Pyrrolopyrimidine Inhibitors of Akt. Bioorg.Med.Chem.Lett. V. 20 5607 2010.
ISSN: ISSN 0960-894X
PubMed: 20810279
DOI: 10.1016/J.BMCL.2010.08.053