Chlorine in PDB 2uw0: Structure of Pka-Pkb Chimera Complexed with 6-(4-(4-(4- Chloro-Phenyl)-Piperidin-4-Yl)-Phenyl)-9H-Purine

The structure of Structure of Pka-Pkb Chimera Complexed with 6-(4-(4-(4- Chloro-Phenyl)-Piperidin-4-Yl)-Phenyl)-9H-Purine, PDB code: 2uw0 was solved by T.G.Davies, A.Donald, T.Mchardy, M.G.Rowlands, L.J.Hunter, R.G.Boyle, G.W.Aherne, M.D.Garrett, I.Collins, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.22 / 2.0
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	73.293, 74.423, 79.954, 90.00, 90.00, 90.00
R / Rfree (%)	20.1 / 24.8

The binding sites of Chlorine atom in the Structure of Pka-Pkb Chimera Complexed with 6-(4-(4-(4- Chloro-Phenyl)-Piperidin-4-Yl)-Phenyl)-9H-Purine (pdb code 2uw0). 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 Structure of Pka-Pkb Chimera Complexed with 6-(4-(4-(4- Chloro-Phenyl)-Piperidin-4-Yl)-Phenyl)-9H-Purine, PDB code: 2uw0:

Chlorine binding site 1 out of 1 in the Structure of Pka-Pkb Chimera Complexed with 6-(4-(4-(4- Chloro-Phenyl)-Piperidin-4-Yl)-Phenyl)-9H-Purine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Pka-Pkb Chimera Complexed with 6-(4-(4-(4- Chloro-Phenyl)-Piperidin-4-Yl)-Phenyl)-9H-Purine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1351 b:29.8 occ:1.00 CL1 A:GVK1351 0.0 29.8 1.0 C2 A:GVK1351 1.7 24.5 1.0 C7 A:GVK1351 2.7 26.4 1.0 C3 A:GVK1351 2.7 24.7 1.0 C A:GLY55 3.5 29.1 1.0 O A:GLY55 3.6 29.0 1.0 O A:HOH2049 3.7 43.5 1.0 N A:ARG56 3.8 25.7 1.0 CA A:GLY55 3.8 29.0 1.0 CD1 A:LEU74 3.9 17.0 1.0 CA A:GLY52 3.9 30.4 1.0 C6 A:GVK1351 4.0 23.3 1.0 C4 A:GVK1351 4.0 23.7 1.0 N A:GLY52 4.0 29.6 1.0 CE A:LYS72 4.1 18.8 1.0 N A:GLY55 4.1 29.3 1.0 O A:HOH2015 4.2 41.4 1.0 CA A:ARG56 4.4 25.9 1.0 O A:HOH2062 4.4 21.2 0.5 C5 A:GVK1351 4.5 25.2 1.0 C A:GLY52 4.6 30.5 1.0 C A:ARG56 4.7 22.3 1.0 NZ A:LYS72 4.7 15.8 1.0 CG A:LYS72 4.7 19.1 1.0 O A:ARG56 4.8 23.7 1.0 C A:THR51 4.8 28.6 1.0 C A:PHE54 4.9 29.3 1.0 CE2 A:PHE54 4.9 33.1 1.0 CD A:LYS72 4.9 17.7 1.0

A.Donald, T.Mchardy, M.G.Rowlands, L.J.Hunter, T.G.Davies, V.Berdini, R.G.Boyle, G.W.Aherne, M.D.Garrett, I.Collins. Rapid Evolution of 6-Phenylpurine Inhibitors of Protein Kinase B Through Structure-Based Design J.Med.Chem. V. 50 2289 2007.
ISSN: ISSN 0022-2623
PubMed: 17451235
DOI: 10.1021/JM0700924