Chlorine in PDB 5ct0: Crystal Structure of CK2ALPHA with 3-(3-Chloro-4-(Phenyl)Benzylamino) Propan-1-Ol Bound

All present enzymatic activity of Crystal Structure of CK2ALPHA with 3-(3-Chloro-4-(Phenyl)Benzylamino) Propan-1-Ol Bound:
2.7.11.1;

The structure of Crystal Structure of CK2ALPHA with 3-(3-Chloro-4-(Phenyl)Benzylamino) Propan-1-Ol Bound, PDB code: 5ct0 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)	46.19 / 2.01
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	64.551, 67.449, 335.795, 90.00, 90.00, 90.00
R / Rfree (%)	20 / 22

The binding sites of Chlorine atom in the Crystal Structure of CK2ALPHA with 3-(3-Chloro-4-(Phenyl)Benzylamino) Propan-1-Ol Bound (pdb code 5ct0). 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 CK2ALPHA with 3-(3-Chloro-4-(Phenyl)Benzylamino) Propan-1-Ol Bound, PDB code: 5ct0:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of CK2ALPHA with 3-(3-Chloro-4-(Phenyl)Benzylamino) Propan-1-Ol 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 3-(3-Chloro-4-(Phenyl)Benzylamino) Propan-1-Ol Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:76.4 occ:1.00 CL A:54P403 0.0 76.4 1.0 C8 A:54P403 1.7 64.5 1.0 CE A:MET221 2.3 28.7 1.0 C9 A:54P403 2.7 56.1 1.0 C7 A:54P403 2.7 62.8 1.0 C15 A:54P403 2.9 68.1 1.0 C10 A:54P403 3.1 64.3 1.0 CB A:VAL162 3.7 24.6 1.0 CA A:PRO159 3.8 21.8 1.0 CG1 A:VAL162 3.9 25.1 1.0 CG2 A:VAL162 3.9 23.5 1.0 SD A:MET221 3.9 31.7 1.0 C4 A:54P403 4.0 56.5 1.0 C6 A:54P403 4.0 61.8 1.0 C14 A:54P403 4.1 69.3 1.0 CD1 A:ILE140 4.1 21.9 1.0 CB A:PRO159 4.2 24.1 1.0 C11 A:54P403 4.3 65.7 1.0 C5 A:54P403 4.5 58.4 1.0 O A:PRO159 4.5 26.5 1.0 N A:PRO159 4.5 21.5 1.0 CG A:PRO159 4.6 26.7 1.0 C A:PRO159 4.7 27.1 1.0 CG A:MET221 4.9 27.0 1.0 O A:LYS158 4.9 28.2 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of CK2ALPHA with 3-(3-Chloro-4-(Phenyl)Benzylamino) Propan-1-Ol 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 3-(3-Chloro-4-(Phenyl)Benzylamino) Propan-1-Ol Bound within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:0.2 occ:1.00 CL B:54P401 0.0 0.2 1.0 C8 B:54P401 1.7 0.1 1.0 C9 B:54P401 2.7 0.6 1.0 C7 B:54P401 2.7 0.2 1.0 CE B:MET221 2.9 41.5 1.0 C15 B:54P401 2.9 0.8 1.0 C10 B:54P401 3.1 0.8 1.0 CB B:VAL162 3.4 38.7 1.0 CG1 B:VAL162 3.5 38.6 1.0 CG2 B:VAL162 3.8 37.9 1.0 CD1 B:ILE140 3.9 32.6 1.0 C4 B:54P401 4.0 0.5 1.0 C6 B:54P401 4.0 0.9 1.0 CA B:PRO159 4.1 35.7 1.0 C14 B:54P401 4.1 0.3 1.0 SD B:MET221 4.3 46.0 1.0 C11 B:54P401 4.3 0.7 1.0 C5 B:54P401 4.5 0.6 1.0 O B:PRO159 4.5 36.7 1.0 CB B:PRO159 4.5 37.6 1.0 CD1 B:ILE164 4.6 59.3 1.0 CA B:VAL162 4.8 35.8 1.0 C B:PRO159 4.8 39.2 1.0 O B:VAL162 4.8 42.3 1.0 N B:PRO159 4.9 35.4 1.0 CG B:PRO159 5.0 41.3 1.0

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