Chlorine in PDB 3zh8: A Novel Small Molecule Apkc Inhibitor

All present enzymatic activity of A Novel Small Molecule Apkc Inhibitor:
2.7.11.13;

The structure of A Novel Small Molecule Apkc Inhibitor, PDB code: 3zh8 was solved by S.Kjaer, A.G.Purkiss, B.Kostelecky, P.P.Knowles, E.Soriano, J.Murray-Rust, N.Q.Mcdonald, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.23 / 2.74
Space group	P 31
Cell size a, b, c (Å), α, β, γ (°)	113.580, 113.580, 82.410, 90.00, 90.00, 120.00
R / Rfree (%)	21 / 25.7

The structure of A Novel Small Molecule Apkc Inhibitor also contains other interesting chemical elements:

Iodine

(I)

12 atoms

The binding sites of Chlorine atom in the A Novel Small Molecule Apkc Inhibitor (pdb code 3zh8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the A Novel Small Molecule Apkc Inhibitor, PDB code: 3zh8:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the A Novel Small Molecule Apkc Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of A Novel Small Molecule Apkc Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl912 b:48.0 occ:1.00 N A:ILE470 3.6 45.2 1.0 NZ A:LYS485 3.8 43.5 1.0 CE A:LYS490 3.9 40.0 1.0 CA A:GLN469 4.1 51.2 1.0 C A:GLN469 4.4 47.2 1.0 CG A:GLN469 4.4 53.1 1.0 CB A:ILE470 4.4 39.3 1.0 NZ A:LYS490 4.4 42.2 1.0 CD A:LYS490 4.5 40.2 1.0 CA A:ILE470 4.5 41.7 1.0 CG1 A:ILE470 4.6 37.9 1.0 CB A:GLN469 4.6 52.6 1.0 CG A:LYS490 4.6 40.3 1.0 O A:ILE470 4.8 40.8 1.0 O A:LYS468 4.8 57.1 1.0 CD1 A:ILE470 4.9 37.1 1.0 CE A:LYS485 5.0 42.7 1.0

Chlorine binding site 2 out of 3 in the A Novel Small Molecule Apkc Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of A Novel Small Molecule Apkc Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl912 b:58.2 occ:1.00 N B:ILE470 3.6 36.5 1.0 CE B:LYS490 3.7 28.3 1.0 CA B:GLN469 3.9 40.1 1.0 NZ B:LYS490 4.2 39.4 1.0 CD B:LYS490 4.2 29.6 1.0 CG B:GLN469 4.3 38.7 1.0 C B:GLN469 4.3 37.9 1.0 CE B:LYS485 4.4 43.6 1.0 CG B:LYS490 4.5 32.8 1.0 CB B:ILE470 4.5 36.5 1.0 CB B:GLN469 4.5 39.2 1.0 CA B:ILE470 4.6 35.8 1.0 CG1 B:ILE470 4.7 36.0 1.0 O B:LYS468 4.7 46.0 1.0 O B:ILE470 4.8 35.4 1.0 NZ B:LYS485 4.8 47.1 1.0 N B:GLN469 5.0 43.8 1.0

Chlorine binding site 3 out of 3 in the A Novel Small Molecule Apkc Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of A Novel Small Molecule Apkc Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl912 b:57.7 occ:1.00 O C:HOH2017 3.0 41.7 1.0 N C:ILE470 3.7 63.0 1.0 NZ C:LYS485 3.9 55.2 1.0 CA C:GLN469 4.2 69.6 1.0 CB C:ILE470 4.4 58.8 1.0 C C:GLN469 4.5 67.2 1.0 CG1 C:ILE470 4.5 58.4 1.0 CG C:GLN469 4.6 69.7 1.0 CA C:ILE470 4.6 60.8 1.0 CG C:LYS490 4.8 48.5 1.0 O C:ILE470 4.8 59.5 1.0 CB C:GLN469 4.8 71.3 1.0 O C:LYS468 4.9 71.3 1.0 O C:LEU488 5.0 53.7 1.0

S.Kjaer, M.Linch, A.Purkiss, B.Kostelecky, P.P.Knowles, C.Rosse, P.Riou, C.Soudy, S.Kaye, B.Patel, E.Soriano, J.Murray-Rust, C.Barton, C.Dillon, J.Roffey, P.J.Parker, N.Q.Mcdonald. Adenosine-Binding Motif Mimicry and Cellular Effects of A Thieno[2,3-D]Pyrimidine-Based Chemical Inhibitor of Atypical Protein Kinase C Isozymes. Biochem.J. V. 451 329 2013.
ISSN: ISSN 0264-6021
PubMed: 23418854
DOI: 10.1042/BJ20121871