Chlorine in PDB 5ctp: Crystal Structure of CK2ALPHA with N-(3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Acetamide Bound

All present enzymatic activity of Crystal Structure of CK2ALPHA with N-(3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Acetamide Bound:
2.7.11.1;

The structure of Crystal Structure of CK2ALPHA with N-(3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Acetamide Bound, PDB code: 5ctp was solved by P.Brear, C.De Fusco, K.H.Georgiou, D.Spring, M.Hyvonen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	83.47 / 2.03
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	65.067, 68.858, 333.876, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 19.9

The binding sites of Chlorine atom in the Crystal Structure of CK2ALPHA with N-(3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Acetamide Bound (pdb code 5ctp). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of CK2ALPHA with N-(3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Acetamide Bound, PDB code: 5ctp:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of CK2ALPHA with N-(3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Acetamide Bound


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 CK2ALPHA with N-(3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Acetamide Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:0.1 occ:1.00 CL A:54R402 0.0 0.1 1.0 C10 A:54R402 1.7 0.2 1.0 C11 A:54R402 2.7 0.6 1.0 C9 A:54R402 2.7 0.8 1.0 C12 A:54R402 3.1 0.8 1.0 C17 A:54R402 3.5 0.9 1.0 SD A:MET225 3.6 74.0 1.0 CE A:MET225 3.8 73.0 1.0 C13 A:54R402 3.9 0.8 1.0 C6 A:54R402 4.0 0.8 1.0 C8 A:54R402 4.0 0.1 1.0 CD2 A:LEU128 4.1 0.3 1.0 CD1 A:PHE121 4.1 99.7 1.0 CE1 A:PHE121 4.2 0.2 1.0 CB A:LEU124 4.4 0.5 1.0 C16 A:54R402 4.5 0.1 1.0 C7 A:54R402 4.5 0.9 1.0 CD1 A:LEU124 4.5 0.7 1.0 O A:PHE121 4.8 0.2 1.0 CG A:MET225 4.8 67.9 1.0 C14 A:54R402 4.8 0.1 1.0 CD1 A:TYR125 4.9 0.8 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of CK2ALPHA with N-(3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Acetamide Bound


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 CK2ALPHA with N-(3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Acetamide Bound within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl404 b:97.2 occ:0.75 CL B:54R404 0.0 97.2 0.8 C8 B:54R404 1.7 27.8 0.2 C10 B:54R404 1.7 93.8 0.8 C9 B:54R404 2.5 31.3 0.2 C11 B:54R404 2.7 91.5 0.8 C7 B:54R404 2.7 24.0 0.2 CE B:MET221 2.7 31.9 1.0 C9 B:54R404 2.7 94.0 0.8 C12 B:54R404 2.8 32.8 0.2 C12 B:54R404 3.1 95.5 0.8 C17 B:54R404 3.1 36.2 0.2 CB B:VAL162 3.1 29.1 1.0 CG1 B:VAL162 3.2 30.3 1.0 C17 B:54R404 3.3 98.4 0.8 CG2 B:VAL162 3.4 28.6 1.0 CD1 B:ILE140 3.6 23.6 1.0 C13 B:54R404 3.7 32.2 0.2 C10 B:54R404 3.8 33.5 0.2 C6 B:54R404 3.9 25.2 0.2 C6 B:54R404 4.0 90.6 0.8 C8 B:54R404 4.0 93.6 0.8 C13 B:54R404 4.0 94.7 0.8 CA B:PRO159 4.1 25.1 1.0 C16 B:54R404 4.1 38.3 0.2 SD B:MET221 4.2 36.6 1.0 C11 B:54R404 4.4 29.4 0.2 C16 B:54R404 4.4 0.0 0.8 C7 B:54R404 4.5 92.3 0.8 O B:PRO159 4.5 27.5 1.0 CA B:VAL162 4.5 25.3 1.0 C14 B:54R404 4.6 34.6 0.2 CD1 B:ILE164 4.6 41.5 1.0 O B:VAL162 4.7 33.4 1.0 CB B:PRO159 4.7 26.6 1.0 C15 B:54R404 4.8 38.7 0.2 CG1 B:ILE140 4.9 24.1 1.0 C B:PRO159 4.9 26.9 1.0 N B:PRO159 4.9 24.2 1.0 C14 B:54R404 4.9 96.5 0.8 C B:VAL162 5.0 34.7 1.0 O B:LYS158 5.0 24.3 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of CK2ALPHA with N-(3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Acetamide Bound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of CK2ALPHA with N-(3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Acetamide Bound within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl404 b:40.6 occ:0.25 CL B:54R404 0.0 40.6 0.2 C8 B:54R404 1.6 93.6 0.8 C10 B:54R404 1.7 33.5 0.2 C7 B:54R404 2.5 92.3 0.8 C9 B:54R404 2.5 94.0 0.8 C11 B:54R404 2.7 29.4 0.2 C9 B:54R404 2.7 31.3 0.2 C12 B:54R404 2.9 95.5 0.8 C13 B:54R404 3.0 94.7 0.8 C12 B:54R404 3.1 32.8 0.2 C13 B:54R404 3.1 32.2 0.2 CD1 B:LEU128 3.4 65.1 1.0 C10 B:54R404 3.8 93.8 0.8 C6 B:54R404 3.8 90.6 0.8 CE B:MET225 3.9 47.2 1.0 C6 B:54R404 4.0 25.2 0.2 SD B:MET225 4.0 50.6 1.0 C8 B:54R404 4.0 27.8 0.2 C17 B:54R404 4.1 98.4 0.8 CD1 B:PHE121 4.1 83.5 1.0 C14 B:54R404 4.1 96.5 0.8 CE1 B:PHE121 4.1 84.4 1.0 C17 B:54R404 4.2 36.2 0.2 C14 B:54R404 4.2 34.6 0.2 CD1 B:ILE164 4.2 41.5 1.0 C11 B:54R404 4.2 91.5 0.8 CG B:LEU128 4.5 65.2 1.0 C7 B:54R404 4.5 24.0 0.2 CG B:PHE121 4.6 80.9 1.0 CZ B:PHE121 4.6 82.9 1.0 C16 B:54R404 4.9 0.0 0.8 CG B:MET225 5.0 41.5 1.0 C15 B:54R404 5.0 99.2 0.8 C5 B:54R404 5.0 89.1 0.8

C.De Fusco, P.Brear, J.Iegre, K.H.Georgiou, H.F.Sore, M.Hyvonen, D.R.Spring. A Fragment-Based Approach Leading to the Discovery of A Novel Binding Site and the Selective CK2 Inhibitor CAM4066. Bioorg. Med. Chem. V. 25 3471 2017.
ISSN: ESSN 1464-3391
PubMed: 28495381
DOI: 10.1016/J.BMC.2017.04.037