Chlorine in PDB 5mo8: Crystal Structure of CK2ALPHA with N-(3-(((2-Chloro-[1,1'-Biphenyl]-4- Yl)Methyl)Amino)Propyl)Methanesulfonamide Bound

All present enzymatic activity of Crystal Structure of CK2ALPHA with N-(3-(((2-Chloro-[1,1'-Biphenyl]-4- Yl)Methyl)Amino)Propyl)Methanesulfonamide Bound:
2.7.11.1;

The structure of Crystal Structure of CK2ALPHA with N-(3-(((2-Chloro-[1,1'-Biphenyl]-4- Yl)Methyl)Amino)Propyl)Methanesulfonamide Bound, PDB code: 5mo8 was solved by P.Brear, C.De Fusco, K.Georgiou, J.Iegre, H.Sore, M.Hyvonen, D.Spring, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	167.46 / 1.82
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	64.596, 67.495, 334.921, 90.00, 90.00, 90.00
R / Rfree (%)	20.5 / 21.9

The binding sites of Chlorine atom in the Crystal Structure of CK2ALPHA with N-(3-(((2-Chloro-[1,1'-Biphenyl]-4- Yl)Methyl)Amino)Propyl)Methanesulfonamide Bound (pdb code 5mo8). 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 N-(3-(((2-Chloro-[1,1'-Biphenyl]-4- Yl)Methyl)Amino)Propyl)Methanesulfonamide Bound, PDB code: 5mo8:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of CK2ALPHA with N-(3-(((2-Chloro-[1,1'-Biphenyl]-4- Yl)Methyl)Amino)Propyl)Methanesulfonamide 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-(((2-Chloro-[1,1'-Biphenyl]-4- Yl)Methyl)Amino)Propyl)Methanesulfonamide Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:72.0 occ:1.00 CL A:C98404 0.0 72.0 1.0 C17 A:C98404 1.7 64.8 1.0 C18 A:C98404 2.7 58.8 1.0 C16 A:C98404 2.7 60.0 1.0 C20 A:C98404 3.0 61.8 1.0 C19 A:C98404 3.1 60.2 1.0 CZ A:PHE121 3.4 73.2 1.0 SD A:MET225 3.5 41.5 1.0 CB A:PRO159 3.6 21.1 1.0 CG A:PRO159 3.6 26.8 1.0 CG A:MET225 3.9 33.9 1.0 CE2 A:PHE121 3.9 75.1 1.0 C13 A:C98404 4.0 50.8 1.0 C15 A:C98404 4.0 56.0 1.0 CE1 A:PHE121 4.1 74.2 1.0 CE A:MET221 4.1 28.4 1.0 C21 A:C98404 4.2 61.6 1.0 CA A:PRO159 4.3 19.5 1.0 C24 A:C98404 4.3 59.6 1.0 C14 A:C98404 4.5 53.8 1.0 CD2 A:PHE121 4.8 72.0 1.0 CE A:MET225 4.8 37.8 1.0 CD A:PRO159 4.8 21.9 1.0 CD1 A:PHE121 5.0 73.3 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of CK2ALPHA with N-(3-(((2-Chloro-[1,1'-Biphenyl]-4- Yl)Methyl)Amino)Propyl)Methanesulfonamide 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-(((2-Chloro-[1,1'-Biphenyl]-4- Yl)Methyl)Amino)Propyl)Methanesulfonamide Bound within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:93.1 occ:1.00 CL B:C98401 0.0 93.1 1.0 C17 B:C98401 1.7 93.3 1.0 C18 B:C98401 2.7 92.2 1.0 C16 B:C98401 2.7 92.5 1.0 C19 B:C98401 3.1 93.8 1.0 C24 B:C98401 3.3 94.3 1.0 CD1 B:ILE164 3.5 65.7 1.0 CD2 B:LEU124 3.7 0.4 1.0 CD1 B:LEU128 3.9 95.8 1.0 C20 B:C98401 4.0 95.2 1.0 C13 B:C98401 4.0 90.0 1.0 C15 B:C98401 4.0 90.9 1.0 CD2 B:LEU128 4.3 96.9 1.0 C23 B:C98401 4.3 95.0 1.0 CG B:LEU124 4.5 0.2 1.0 C14 B:C98401 4.5 90.5 1.0 CG B:LEU128 4.7 96.3 1.0 CG1 B:ILE164 4.8 57.2 1.0 C21 B:C98401 4.8 95.2 1.0 C22 B:C98401 5.0 95.0 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