Chlorine in PDB 2q8h: Structure of Pyruvate Dehydrogenase Kinase Isoform 1 in Complex with Dichloroacetate (Dca)

All present enzymatic activity of Structure of Pyruvate Dehydrogenase Kinase Isoform 1 in Complex with Dichloroacetate (Dca):
2.7.11.2;

The structure of Structure of Pyruvate Dehydrogenase Kinase Isoform 1 in Complex with Dichloroacetate (Dca), PDB code: 2q8h was solved by M.Kato, J.Li, J.L.Chuang, D.T.Chuang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.00
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	98.323, 98.323, 110.559, 90.00, 90.00, 90.00
R / Rfree (%)	23 / 27.7

The structure of Structure of Pyruvate Dehydrogenase Kinase Isoform 1 in Complex with Dichloroacetate (Dca) also contains other interesting chemical elements:

Potassium

(K)

1 atom

The binding sites of Chlorine atom in the Structure of Pyruvate Dehydrogenase Kinase Isoform 1 in Complex with Dichloroacetate (Dca) (pdb code 2q8h). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of Pyruvate Dehydrogenase Kinase Isoform 1 in Complex with Dichloroacetate (Dca), PDB code: 2q8h:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Pyruvate Dehydrogenase Kinase Isoform 1 in Complex with Dichloroacetate (Dca)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Pyruvate Dehydrogenase Kinase Isoform 1 in Complex with Dichloroacetate (Dca) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl438 b:70.2 occ:1.00 CL1 A:TF4438 0.0 70.2 1.0 C1 A:TF4438 1.8 68.5 1.0 C A:TF4438 2.7 68.1 1.0 NE A:ARG188 2.8 53.3 1.0 O2 A:TF4438 2.9 68.3 1.0 CD A:ARG188 3.0 50.2 1.0 CL2 A:TF4438 3.1 66.3 1.0 CZ A:ARG188 3.7 54.3 1.0 O A:TF4438 3.7 68.4 1.0 NH2 A:ARG192 4.0 52.0 1.0 CD A:ARG192 4.0 49.7 1.0 NH2 A:ARG188 4.2 54.9 1.0 O A:HIS149 4.2 54.5 1.0 CG2 A:VAL152 4.3 46.5 1.0 CG A:ARG188 4.5 44.7 1.0 NH1 A:ARG188 4.6 51.3 1.0 NE A:ARG192 4.7 51.9 1.0 CZ A:ARG192 4.7 54.0 1.0 OH A:TYR114 4.7 39.6 1.0 CB A:VAL152 4.8 46.3 1.0

Chlorine binding site 2 out of 2 in the Structure of Pyruvate Dehydrogenase Kinase Isoform 1 in Complex with Dichloroacetate (Dca)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Pyruvate Dehydrogenase Kinase Isoform 1 in Complex with Dichloroacetate (Dca) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl438 b:66.3 occ:1.00 CL2 A:TF4438 0.0 66.3 1.0 C1 A:TF4438 1.8 68.5 1.0 C A:TF4438 2.7 68.1 1.0 O A:TF4438 2.8 68.4 1.0 CL1 A:TF4438 3.1 70.2 1.0 CG2 A:ILE145 3.9 49.6 1.0 O2 A:TF4438 3.9 68.3 1.0 CD1 A:LEU195 4.0 42.6 1.0 CG2 A:ILE191 4.1 38.8 1.0 OG A:SER117 4.5 42.2 1.0 CD2 A:LEU87 4.7 44.3 1.0 CB A:SER117 5.0 40.5 1.0

M.Kato, J.Li, J.L.Chuang, D.T.Chuang. Distinct Structural Mechanisms For Inhibition of Pyruvate Dehydrogenase Kinase Isoforms By AZD7545, Dichloroacetate, and Radicicol. Structure V. 15 992 2007.
ISSN: ISSN 0969-2126
PubMed: 17683942
DOI: 10.1016/J.STR.2007.07.001