Chlorine in PDB 4rqv: Crystal Structure of PDK1 in Complex with Atp and the Pif-Pocket Ligand RS2

All present enzymatic activity of Crystal Structure of PDK1 in Complex with Atp and the Pif-Pocket Ligand RS2:
2.7.11.1;

The structure of Crystal Structure of PDK1 in Complex with Atp and the Pif-Pocket Ligand RS2, PDB code: 4rqv was solved by T.J.Rettenmaier, J.A.Wells, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.84 / 1.50
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	148.130, 44.480, 47.659, 90.00, 100.62, 90.00
R / Rfree (%)	13.2 / 16.6

The binding sites of Chlorine atom in the Crystal Structure of PDK1 in Complex with Atp and the Pif-Pocket Ligand RS2 (pdb code 4rqv). 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 Crystal Structure of PDK1 in Complex with Atp and the Pif-Pocket Ligand RS2, PDB code: 4rqv:

Chlorine binding site 1 out of 1 in the Crystal Structure of PDK1 in Complex with Atp and the Pif-Pocket Ligand RS2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of PDK1 in Complex with Atp and the Pif-Pocket Ligand RS2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl406 b:46.0 occ:0.72 CL1 A:R2S406 0.0 46.0 0.7 C02 A:R2S406 1.7 45.1 0.7 HG13 A:ILE118 2.2 44.3 1.0 HD11 A:ILE118 2.5 44.9 1.0 HG13 A:ILE119 2.6 45.6 1.0 HA A:LYS115 2.7 35.5 1.0 C03 A:R2S406 2.7 44.9 0.7 C07 A:R2S406 2.7 44.4 0.7 CG1 A:ILE118 2.8 36.9 1.0 HG12 A:ILE118 2.8 44.3 1.0 O A:LYS115 2.9 33.1 1.0 HG22 A:VAL124 3.0 32.4 1.0 CD1 A:ILE118 3.0 37.4 1.0 HD11 A:LEU155 3.3 30.3 0.6 HD12 A:ILE119 3.4 47.1 1.0 HD12 A:ILE118 3.4 44.9 1.0 CA A:LYS115 3.4 29.6 1.0 CG1 A:ILE119 3.4 38.0 1.0 HD11 A:ILE119 3.5 47.1 1.0 HG2 A:LYS115 3.5 39.1 1.0 HB3 A:LYS115 3.5 36.9 1.0 C A:LYS115 3.6 32.1 1.0 H A:ILE119 3.6 38.1 1.0 CD1 A:ILE119 3.6 39.3 1.0 CG2 A:VAL124 3.7 27.0 1.0 CB A:LYS115 3.8 30.8 1.0 HD13 A:ILE118 3.9 44.9 1.0 N A:ILE119 3.9 31.7 1.0 HG21 A:VAL124 3.9 32.4 1.0 HG23 A:VAL124 3.9 32.4 1.0 C04 A:R2S406 4.0 44.9 0.7 C06 A:R2S406 4.0 44.0 0.7 HG12 A:ILE119 4.0 45.6 1.0 CD1 A:LEU155 4.1 25.3 0.6 CG A:LYS115 4.1 32.5 1.0 CB A:ILE118 4.2 35.9 1.0 HD12 A:LEU155 4.2 30.3 0.6 HA A:ILE119 4.3 41.9 1.0 CB A:ILE119 4.3 36.7 1.0 C A:ILE118 4.3 33.2 1.0 H A:ILE118 4.3 41.4 1.0 HB A:ILE119 4.4 44.0 1.0 HD11 A:LEU155 4.4 30.1 0.4 CA A:ILE119 4.4 34.9 1.0 HB A:ILE118 4.5 43.1 1.0 C05 A:R2S406 4.5 44.8 0.7 HD13 A:LEU155 4.5 30.3 0.6 HD13 A:ILE119 4.6 47.1 1.0 CA A:ILE118 4.6 34.1 1.0 N A:LYS115 4.6 29.4 1.0 O A:GLU114 4.7 30.5 1.0 HG3 A:LYS115 4.7 39.1 1.0 HG A:LEU155 4.7 29.0 0.4 HB2 A:LYS115 4.8 36.9 1.0 HD12 A:LEU155 4.8 30.1 0.4 N A:ILE118 4.8 34.5 1.0 HA A:VAL124 4.8 28.7 1.0 N A:ARG116 4.9 33.7 1.0 HG13 A:VAL124 5.0 31.9 1.0

T.J.Rettenmaier, J.D.Sadowsky, N.D.Thomsen, S.C.Chen, A.K.Doak, M.R.Arkin, J.A.Wells. A Small-Molecule Mimic of A Peptide Docking Motif Inhibits the Protein Kinase PDK1 Proc.Natl.Acad.Sci.Usa 2014.
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