Chlorine in PDB 2bu8: Crystal Structures of Human Pyruvate Dehydrogenase Kinase 2 Containing Physiological and Synthetic Ligands

All present enzymatic activity of Crystal Structures of Human Pyruvate Dehydrogenase Kinase 2 Containing Physiological and Synthetic Ligands:
2.7.1.99;

The structure of Crystal Structures of Human Pyruvate Dehydrogenase Kinase 2 Containing Physiological and Synthetic Ligands, PDB code: 2bu8 was solved by T.R.Knoechel, A.D.Tucker, C.M.Robinson, C.Phillips, W.Taylor, P.J.Bungay, S.A.Kasten, T.E.Roche, D.G.Brown, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.50
Space group	P 64
Cell size a, b, c (Å), α, β, γ (°)	110.699, 110.699, 84.609, 90.00, 90.00, 120.00
R / Rfree (%)	n/a / n/a

The structure of Crystal Structures of Human Pyruvate Dehydrogenase Kinase 2 Containing Physiological and Synthetic Ligands also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the Crystal Structures of Human Pyruvate Dehydrogenase Kinase 2 Containing Physiological and Synthetic Ligands (pdb code 2bu8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structures of Human Pyruvate Dehydrogenase Kinase 2 Containing Physiological and Synthetic Ligands, PDB code: 2bu8:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structures of Human Pyruvate Dehydrogenase Kinase 2 Containing Physiological and Synthetic Ligands


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structures of Human Pyruvate Dehydrogenase Kinase 2 Containing Physiological and Synthetic Ligands within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1379 b:53.0 occ:1.00 CL1 A:TF41379 0.0 53.0 1.0 C1 A:TF41379 1.8 55.4 1.0 C A:TF41379 2.8 61.4 1.0 CL2 A:TF41379 2.9 48.9 1.0 O2 A:TF41379 2.9 61.0 1.0 CG2 A:ILE111 3.4 79.2 1.0 NE2 A:HIS115 3.6 65.5 1.0 CD2 A:LEU53 3.7 50.9 1.0 CD2 A:HIS115 3.7 66.1 1.0 CG2 A:ILE157 3.9 39.2 1.0 O A:TF41379 3.9 65.6 1.0 CE1 A:HIS115 4.0 64.3 1.0 CG A:HIS115 4.2 67.8 1.0 ND1 A:HIS115 4.3 66.9 1.0 OG A:SER83 4.4 65.8 1.0 CB A:SER83 4.5 64.6 1.0 O A:ILE111 4.6 80.8 1.0 CE2 A:TYR80 4.7 72.7 1.0 CD1 A:ILE161 4.8 51.8 1.0 CB A:ILE111 4.9 79.1 1.0 CG A:LEU53 4.9 52.7 1.0

Chlorine binding site 2 out of 2 in the Crystal Structures of Human Pyruvate Dehydrogenase Kinase 2 Containing Physiological and Synthetic Ligands


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structures of Human Pyruvate Dehydrogenase Kinase 2 Containing Physiological and Synthetic Ligands within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1379 b:48.9 occ:1.00 CL2 A:TF41379 0.0 48.9 1.0 C1 A:TF41379 1.8 55.4 1.0 C A:TF41379 2.7 61.4 1.0 CL1 A:TF41379 2.9 53.0 1.0 O A:TF41379 3.2 65.6 1.0 O2 A:TF41379 3.7 61.0 1.0 CA A:ARG112 3.8 85.6 1.0 CG A:ARG158 3.8 62.5 1.0 CD1 A:ILE161 3.8 51.8 1.0 O A:ILE111 4.1 80.8 1.0 CG2 A:ILE157 4.1 39.2 1.0 N A:ARG112 4.3 82.9 1.0 C A:ILE111 4.4 81.1 1.0 CG2 A:ILE111 4.4 79.2 1.0 CD2 A:HIS115 4.5 66.1 1.0 CB A:ARG112 4.5 87.5 1.0 CB A:HIS115 4.5 68.5 1.0 CG A:HIS115 4.5 67.8 1.0 O A:ARG112 4.6 83.5 1.0 C A:ARG112 4.7 85.5 1.0 CD A:ARG158 4.7 67.1 1.0 CG A:ARG112 4.7 90.6 1.0 CA A:ARG158 4.8 48.7 1.0 N A:ARG158 4.9 46.2 1.0 CB A:ARG158 4.9 53.8 1.0

T.R.Knoechel, A.D.Tucker, C.M.Robinson, C.Phillips, W.Taylor, P.J.Bungay, S.A.Kasten, T.E.Roche, D.G.Brown. Regulatory Roles of the N-Terminal Domain Based on Crystal Structures of Human Pyruvate Dehydrogenase Kinase 2 Containing Physiological and Synthetic Ligands. Biochemistry V. 45 402 2006.
ISSN: ISSN 0006-2960
PubMed: 16401071
DOI: 10.1021/BI051402S