Chlorine in PDB 5h8g: Crystal Structure of CK2 with Compound 7B

All present enzymatic activity of Crystal Structure of CK2 with Compound 7B:
2.7.11.1;

The structure of Crystal Structure of CK2 with Compound 7B, PDB code: 5h8g was solved by A.D.Ferguson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	21.22 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	47.810, 78.810, 81.880, 90.00, 90.00, 90.00
R / Rfree (%)	15.9 / 19.8

The binding sites of Chlorine atom in the Crystal Structure of CK2 with Compound 7B (pdb code 5h8g). 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 CK2 with Compound 7B, PDB code: 5h8g:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of CK2 with Compound 7B


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 CK2 with Compound 7B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:25.1 occ:1.00 O A:HOH635 2.9 25.6 1.0 OG A:SER51 3.1 15.5 1.0 CA A:GLY48 3.4 22.8 1.0 N A:TYR50 3.4 29.9 1.0 N A:SER51 3.5 18.2 1.0 N A:LYS49 3.5 28.0 1.0 C1 A:EDO416 3.5 33.0 1.0 C A:GLY48 3.6 29.8 1.0 C8 A:5Y4421 3.8 9.1 1.0 CB A:SER51 3.9 17.3 1.0 O A:HOH653 3.9 37.3 1.0 C A:TYR50 3.9 25.4 1.0 CA A:TYR50 4.0 29.4 1.0 CB A:TYR50 4.1 32.5 1.0 C10 A:5Y4421 4.1 17.2 1.0 C11 A:5Y4421 4.1 16.8 1.0 N A:GLY48 4.2 22.4 1.0 C2 A:EDO416 4.2 30.0 1.0 CA A:SER51 4.2 17.4 1.0 O A:HOH656 4.3 28.7 1.0 C A:LYS49 4.4 35.1 1.0 CA A:LYS49 4.5 29.8 1.0 O A:GLY48 4.5 27.9 1.0 N2 A:5Y4421 4.5 19.9 1.0 CD1 A:TYR50 4.7 41.7 1.0 O A:SER51 4.7 17.4 1.0 O1 A:EDO416 4.7 38.5 1.0 N1 A:5Y4421 4.8 10.3 1.0 C9 A:5Y4421 4.8 15.0 1.0 O A:TYR50 4.8 23.5 1.0 O2 A:EDO416 4.8 22.0 1.0 C A:SER51 4.8 19.2 1.0 CG A:TYR50 4.9 39.3 1.0 OD2 A:ASP175 4.9 10.7 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of CK2 with Compound 7B


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 CK2 with Compound 7B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:12.7 occ:1.00 ND1 A:HIS148 2.9 6.2 1.0 O A:HOH555 3.0 8.5 1.0 O A:HOH691 3.2 10.6 1.0 N A:ALA315 3.2 5.2 1.0 CG A:HIS148 3.8 5.8 1.0 CB A:THR314 3.8 11.5 1.0 CE1 A:HIS148 3.8 5.6 1.0 CB A:ALA315 3.9 4.8 1.0 CB A:HIS148 3.9 3.9 1.0 CA A:THR314 3.9 8.3 1.0 CG2 A:VAL11 4.0 11.6 1.0 C A:THR314 4.0 9.9 1.0 CA A:ALA315 4.1 5.0 1.0 CE2 A:TYR12 4.4 8.9 1.0 CD2 A:TYR12 4.5 8.6 1.0 CG2 A:THR314 4.6 12.5 1.0 CB A:TYR211 4.7 4.5 1.0 OG1 A:THR314 4.8 8.6 1.0 SD A:MET215 4.8 6.9 1.0 OD1 A:ASP145 4.8 10.3 1.0 N A:ARG316 4.9 9.2 1.0 CA A:ASP145 5.0 5.3 1.0 CD2 A:HIS148 5.0 6.6 1.0 NE2 A:HIS148 5.0 5.8 1.0

J.E.Dowling, M.Alimzhanov, L.Bao, C.Chuaqui, C.R.Denz, E.Jenkins, N.A.Larsen, P.D.Lyne, T.Pontz, Q.Ye, G.A.Holdgate, L.Snow, N.O'connell, A.D.Ferguson. Potent and Selective CK2 Kinase Inhibitors with Effects on Wnt Pathway Signaling in Vivo. Acs Med.Chem.Lett. V. 7 300 2016.
ISSN: ISSN 1948-5875
PubMed: 26985319
DOI: 10.1021/ACSMEDCHEMLETT.5B00452