Chlorine in PDB 2uw6: Structure of Pka-Pkb Chimera Complexed with (S)-2-(4- Chloro-Phenyl)-2-(4-1H-Pyrazol-4-Yl)-Phenyl)-Ethylamine

The structure of Structure of Pka-Pkb Chimera Complexed with (S)-2-(4- Chloro-Phenyl)-2-(4-1H-Pyrazol-4-Yl)-Phenyl)-Ethylamine, PDB code: 2uw6 was solved by T.G.Davies, G.Saxty, S.J.Woodhead, V.Berdini, M.L.Verdonk, P.G.Wyatt, R.G.Boyle, D.Barford, R.Downham, M.D.Garrett, R.A.Carr, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.05 / 2.23
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	72.959, 75.003, 79.927, 90.00, 90.00, 90.00
R / Rfree (%)	19 / 24.4

The binding sites of Chlorine atom in the Structure of Pka-Pkb Chimera Complexed with (S)-2-(4- Chloro-Phenyl)-2-(4-1H-Pyrazol-4-Yl)-Phenyl)-Ethylamine (pdb code 2uw6). 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 (S)-2-(4- Chloro-Phenyl)-2-(4-1H-Pyrazol-4-Yl)-Phenyl)-Ethylamine, PDB code: 2uw6:

Chlorine binding site 1 out of 1 in the Structure of Pka-Pkb Chimera Complexed with (S)-2-(4- Chloro-Phenyl)-2-(4-1H-Pyrazol-4-Yl)-Phenyl)-Ethylamine


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 (S)-2-(4- Chloro-Phenyl)-2-(4-1H-Pyrazol-4-Yl)-Phenyl)-Ethylamine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1351 b:29.1 occ:1.00 CL8 A:GVO1351 0.0 29.1 1.0 C7 A:GVO1351 1.7 27.3 1.0 C6 A:GVO1351 2.7 25.1 1.0 C9 A:GVO1351 2.7 26.5 1.0 OH A:TYR330 3.2 21.8 1.0 O A:THR51 3.4 39.7 1.0 CE2 A:TYR330 3.4 22.5 1.0 N A:THR51 3.5 30.0 1.0 CZ A:TYR330 3.6 22.5 1.0 CA A:GLY50 3.8 23.6 1.0 CD I:ARG18 3.9 22.8 1.0 C5 A:GVO1351 4.0 26.3 1.0 C10 A:GVO1351 4.0 26.3 1.0 C A:GLY50 4.1 25.2 1.0 O I:HOH2015 4.1 35.6 1.0 C A:THR51 4.2 37.1 1.0 NE I:ARG18 4.4 23.6 1.0 CD2 A:TYR330 4.4 20.0 1.0 CA A:THR51 4.5 33.8 1.0 O A:HOH2183 4.5 22.4 1.0 C4 A:GVO1351 4.6 23.2 1.0 CE1 A:TYR330 4.7 21.6 1.0 CZ I:ARG18 5.0 26.3 1.0

G.Saxty, S.J.Woodhead, V.Berdini, T.G.Davies, M.L.Verdonk, P.G.Wyatt, R.G.Boyle, D.Barford, R.Downham, M.D.Garrett, R.A.Carr. Identification of Inhibitors of Protein Kinase B Using Fragment-Based Lead Discovery J.Med.Chem. V. 50 2293 2007.
ISSN: ISSN 0022-2623
PubMed: 17451234
DOI: 10.1021/JM070091B