Chlorine in PDB 7ea0: Crystal Structure of Human Pyruvate Dehydrogenase Kinase 2 in Complex with Compound 1

All present enzymatic activity of Crystal Structure of Human Pyruvate Dehydrogenase Kinase 2 in Complex with Compound 1:
2.7.11.2;

The structure of Crystal Structure of Human Pyruvate Dehydrogenase Kinase 2 in Complex with Compound 1, PDB code: 7ea0 was solved by T.Orita, S.Doi, T.Iwanaga, T.Adachi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	93.57 / 2.34
Space group	P 64
Cell size a, b, c (Å), α, β, γ (°)	108.041, 108.041, 83.999, 90, 90, 120
R / Rfree (%)	19.3 / 21.5

The binding sites of Chlorine atom in the Crystal Structure of Human Pyruvate Dehydrogenase Kinase 2 in Complex with Compound 1 (pdb code 7ea0). 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 Human Pyruvate Dehydrogenase Kinase 2 in Complex with Compound 1, PDB code: 7ea0:

Chlorine binding site 1 out of 1 in the Crystal Structure of Human Pyruvate Dehydrogenase Kinase 2 in Complex with Compound 1


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 Human Pyruvate Dehydrogenase Kinase 2 in Complex with Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:57.6 occ:1.00 OH A:TYR88 3.0 51.5 1.0 NH1 A:ARG162 3.1 66.9 1.0 O A:ACT503 3.1 59.4 1.0 ND1 A:HIS123 3.3 61.2 1.0 CG2 A:VAL126 3.5 66.7 1.0 CE1 A:TYR88 3.6 55.5 1.0 CH3 A:ACT503 3.6 62.5 1.0 CB A:HIS123 3.6 60.4 1.0 CD A:ARG162 3.6 50.8 1.0 CZ A:TYR88 3.6 48.8 1.0 CG1 A:VAL126 3.7 48.9 1.0 CG A:ARG162 3.8 47.9 1.0 C A:ACT503 3.8 67.2 1.0 CB A:VAL126 3.8 57.6 1.0 CG A:HIS123 3.9 60.0 1.0 CZ A:ARG162 4.1 58.8 1.0 CB A:ARG162 4.1 39.7 1.0 CZ A:PHE158 4.2 44.8 1.0 NE A:ARG162 4.2 57.4 1.0 O A:HIS123 4.4 61.1 1.0 CE1 A:HIS123 4.4 58.6 1.0 CE2 A:PHE158 4.6 48.7 1.0 CA A:HIS123 4.7 61.0 1.0 CD1 A:TYR88 4.8 49.8 1.0 CE2 A:TYR88 4.8 54.8 1.0 CA A:ARG162 4.9 39.4 1.0 OXT A:ACT503 5.0 71.7 1.0

T.Akaki, Y.Bessho, T.Ito, S.Fujioka, M.Ubukata, G.Mori, K.Yamanaka, T.Orita, S.Doi, T.Iwanaga, K.Ikegashira, Y.Hantani, I.Nakanishi, T.Adachi. Fragment-Based Lead Discovery to Identify Novel Inhibitors That Target the Atp Binding Site of Pyruvate Dehydrogenase Kinases. Bioorg.Med.Chem. V. 44 16283 2021.
ISSN: ESSN 1464-3391
PubMed: 34274549
DOI: 10.1016/J.BMC.2021.116283