Chlorine in PDB 4hni: Crystal Structure of CK1E in Complex with PF4800567

All present enzymatic activity of Crystal Structure of CK1E in Complex with PF4800567:
2.7.11.1;

The structure of Crystal Structure of CK1E in Complex with PF4800567, PDB code: 4hni was solved by X.Huang, A.M.Long, H.Zhao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.74
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	111.108, 111.108, 155.426, 90.00, 90.00, 90.00
R / Rfree (%)	23.7 / 27.3

The binding sites of Chlorine atom in the Crystal Structure of CK1E in Complex with PF4800567 (pdb code 4hni). 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 Structure of CK1E in Complex with PF4800567, PDB code: 4hni:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of CK1E in Complex with PF4800567


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 CK1E in Complex with PF4800567 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:63.8 occ:1.00 CL1 A:16W301 0.0 63.8 1.0 C6 A:16W301 1.7 51.0 1.0 C1 A:16W301 2.4 48.2 1.0 C5 A:16W301 2.8 50.0 1.0 O A:ASP149 3.0 31.8 1.0 CD1 A:PHE150 3.5 35.3 1.0 C2 A:16W301 3.7 46.0 1.0 CA A:PHE150 3.9 36.2 1.0 CE1 A:PHE150 3.9 34.1 1.0 C A:ASP149 4.0 32.9 1.0 OH A:TYR56 4.0 31.7 1.0 CE A:MET82 4.0 32.5 1.0 C4 A:16W301 4.1 48.6 1.0 CD A:LYS38 4.1 47.6 1.0 CG A:PHE150 4.2 36.3 1.0 CE2 A:TYR56 4.3 28.2 1.0 N A:PHE150 4.4 34.2 1.0 C3 A:16W301 4.4 46.6 1.0 CB A:PHE150 4.5 36.4 1.0 CZ A:TYR56 4.6 30.4 1.0 NZ A:LYS38 4.7 51.0 1.0 O2 A:16W301 4.7 43.8 1.0 C12 A:16W301 4.7 36.8 1.0 C A:PHE150 4.8 37.6 1.0 CZ A:PHE150 4.9 33.5 1.0 O A:PHE150 4.9 41.0 1.0 CE A:LYS38 4.9 49.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of CK1E in Complex with PF4800567


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of CK1E in Complex with PF4800567 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:61.0 occ:1.00 CL1 B:16W301 0.0 61.0 1.0 C6 B:16W301 1.7 50.4 1.0 C1 B:16W301 2.6 47.7 1.0 C5 B:16W301 2.7 48.7 1.0 CE B:MET80 3.3 44.0 1.0 O B:ASP149 3.5 33.7 1.0 CD B:LYS38 3.8 28.7 1.0 C2 B:16W301 3.9 45.7 1.0 C4 B:16W301 4.0 48.2 1.0 CE2 B:TYR56 4.0 30.0 1.0 CE B:MET82 4.1 27.3 1.0 CE B:LYS38 4.1 29.7 1.0 SD B:MET80 4.2 46.0 1.0 CG B:LYS38 4.3 29.2 1.0 OH B:TYR56 4.3 30.9 1.0 CB B:GLU52 4.4 50.3 1.0 CA B:PHE150 4.4 31.0 1.0 C3 B:16W301 4.5 46.9 1.0 NZ B:LYS38 4.5 30.8 1.0 C B:ASP149 4.6 32.2 1.0 CZ B:TYR56 4.6 31.9 1.0 CB B:LYS38 4.9 28.0 1.0 CD2 B:PHE150 4.9 30.6 1.0 CD2 B:TYR56 4.9 27.4 1.0 CB B:MET80 5.0 32.9 1.0 O B:PHE150 5.0 33.5 1.0 C B:PHE150 5.0 30.9 1.0

A.M.Long, H.Zhao, X.Huang. Structural Basis For the Potent and Selective Inhibition of Casein Kinase 1 Epsilon. J.Med.Chem. V. 55 10307 2012.
ISSN: ISSN 0022-2623
PubMed: 23106386
DOI: 10.1021/JM301336N