Chlorine in PDB 4cg8: Human Choline Kinase A1 in Complex with Compound 14

All present enzymatic activity of Human Choline Kinase A1 in Complex with Compound 14:
2.7.1.32; 2.7.1.82;

The structure of Human Choline Kinase A1 in Complex with Compound 14, PDB code: 4cg8 was solved by B.Rubio-Ruiz, A.Figuerola-Conchas, A.Entrena-Guadix, R.Hurtado-Guerrero, A.Conejo-Garcia, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.75
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	61.554, 61.554, 221.113, 90.00, 90.00, 90.00
R / Rfree (%)	20.282 / 22.377

The binding sites of Chlorine atom in the Human Choline Kinase A1 in Complex with Compound 14 (pdb code 4cg8). 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 Human Choline Kinase A1 in Complex with Compound 14, PDB code: 4cg8:

Chlorine binding site 1 out of 1 in the Human Choline Kinase A1 in Complex with Compound 14


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Choline Kinase A1 in Complex with Compound 14 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1458 b:22.5 occ:1.00 CL A:G8S1458 0.0 22.5 1.0 CBE A:G8S1458 1.8 22.1 1.0 CAE A:G8S1458 2.7 22.1 1.0 CAF A:G8S1458 2.8 22.1 1.0 CD1 A:TYR256 3.5 20.0 1.0 CD1 A:LEU419 3.5 16.4 1.0 CE1 A:TYR256 3.5 21.1 1.0 CG2 A:THR252 3.5 17.4 1.0 CB A:TRP423 3.5 13.8 1.0 CG A:TYR256 3.5 19.3 1.0 CZ A:TYR256 3.7 21.8 1.0 CD2 A:TYR256 3.7 19.8 1.0 O A:LEU419 3.7 12.9 1.0 CE2 A:TYR256 3.8 21.2 1.0 CG A:LEU419 3.8 15.2 1.0 CAO A:G8S1458 4.0 22.4 1.0 CAP A:G8S1458 4.1 21.4 1.0 CA A:TRP423 4.1 13.4 1.0 CD1 A:TRP423 4.1 14.7 1.0 N A:TRP423 4.2 13.1 1.0 CG A:TRP423 4.2 14.2 1.0 CB A:TYR256 4.3 17.7 1.0 OH A:TYR256 4.4 23.4 1.0 C A:LEU419 4.5 13.4 1.0 CBK A:G8S1458 4.6 22.4 1.0 CD2 A:LEU419 4.6 15.9 1.0 O A:THR252 4.9 17.3 1.0 CB A:THR252 4.9 17.9 1.0 CB A:LEU419 4.9 14.3 1.0 CA A:LEU419 5.0 13.7 1.0

B.Rubio-Ruiz, A.Figuerola-Conchas, J.Ramos-Torrecillas, F.Capitan-Canadas, P.Rios-Marco, M.P.Carrasco, M.A.Gallo, A.Espinosa, C.Marco, C.Concepcion, A.Entrena-Guadix, R.Hurtado-Guerrero, A.Conejo-Garcia. Discovery of A New Binding Site on Human Choline Kinase A1: Design, Synthesis, Crystallographic Studies and Biological Evaluation of Asymmetrical Bispyridinium Derivatives J.Med.Chem. V. 57 507 2014.
ISSN: ISSN 0022-2623
PubMed: 24387243
DOI: 10.1021/JM401665X