Chlorine in PDB 6hmq: Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Benzotriazole-Type Inhibitor MB002

The structure of Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Benzotriazole-Type Inhibitor MB002, PDB code: 6hmq was solved by K.Niefind, D.Lindenblatt, V.M.Applegate, J.Jose, M.Le Borgne, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.13 / 0.97
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	46.140, 47.220, 50.290, 113.47, 90.76, 90.27
R / Rfree (%)	12 / 13.2

The structure of Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Benzotriazole-Type Inhibitor MB002 also contains other interesting chemical elements:

Bromine	(Br)	4 atoms
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Benzotriazole-Type Inhibitor MB002 (pdb code 6hmq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Benzotriazole-Type Inhibitor MB002, PDB code: 6hmq:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Benzotriazole-Type Inhibitor MB002


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Benzotriazole-Type Inhibitor MB002 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl412 b:17.4 occ:0.79 O A:HOH759 2.3 21.9 0.4 HH12 A:ARG156 2.3 13.8 1.0 H A:ASN190 2.3 16.2 1.0 HD1 A:TYR189 2.9 14.5 1.0 HB2 A:ASN190 3.1 20.6 1.0 O A:HOH792 3.2 20.5 1.0 NH1 A:ARG156 3.2 11.5 1.0 N A:ASN190 3.2 13.5 1.0 HA A:TYR189 3.2 14.8 1.0 HO2 A:EDO405 3.2 52.3 1.0 HH22 A:ARG156 3.3 12.9 1.0 HB3 A:TYR189 3.4 14.1 1.0 HG3 A:GLU181 3.4 12.5 0.6 HB3 A:ASN190 3.5 20.6 1.0 O A:HOH759 3.6 20.8 0.6 HH11 A:ARG156 3.7 13.8 1.0 CB A:ASN190 3.7 17.2 1.0 CD1 A:TYR189 3.7 12.1 1.0 HG2 A:GLU181 3.8 15.6 0.5 CA A:TYR189 3.8 12.3 1.0 NH2 A:ARG156 3.9 10.8 1.0 CB A:TYR189 4.0 11.7 1.0 CZ A:ARG156 4.0 10.4 1.0 C A:TYR189 4.0 12.7 1.0 CA A:ASN190 4.1 14.2 1.0 O2 A:EDO405 4.1 43.6 1.0 OE1 A:GLU181 4.2 16.7 0.5 CG A:GLU181 4.3 10.4 0.6 CG A:TYR189 4.4 11.3 1.0 HG2 A:GLU181 4.6 12.5 0.6 HH12 A:ARG81 4.7 17.8 1.0 CG A:GLU181 4.7 13.0 0.5 HH21 A:ARG156 4.7 12.9 1.0 O A:ASN190 4.7 12.7 1.0 H22 A:EDO405 4.8 52.5 1.0 HA A:ASN190 4.8 17.1 1.0 CE1 A:TYR189 4.8 12.1 1.0 HE1 A:TYR189 4.8 14.5 1.0 HH A:TYR210 4.8 12.4 1.0 OE1 A:GLU181 4.8 12.1 0.6 O A:HOH849 4.8 46.4 1.0 HB2 A:TYR189 4.9 14.1 1.0 HB2 A:GLU181 4.9 13.3 0.5 HD22 A:ASN190 4.9 30.5 1.0 C A:ASN190 4.9 12.1 1.0 OH A:TYR210 4.9 10.3 1.0 CD A:GLU181 5.0 11.2 0.6 C2 A:EDO405 5.0 43.7 1.0 CD A:GLU181 5.0 13.4 0.5

Chlorine binding site 2 out of 2 in the Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Benzotriazole-Type Inhibitor MB002


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA'; CSNK2A2 Gene Product) in Complex with the Benzotriazole-Type Inhibitor MB002 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl413 b:21.1 occ:0.74 HH22 A:ARG230 2.4 14.4 1.0 O A:HOH746 2.4 32.9 1.0 HH12 A:ARG230 2.7 15.0 1.0 HE1 A:PHE285 2.9 20.0 1.0 O A:HOH651 2.9 22.4 1.0 NH2 A:ARG230 3.2 12.0 1.0 HG22 A:VAL249 3.2 18.2 1.0 O A:HOH815 3.2 40.8 1.0 NH1 A:ARG230 3.4 12.5 1.0 HG21 A:VAL249 3.6 18.2 1.0 HZ A:PHE285 3.6 21.1 1.0 HG23 A:VAL249 3.6 18.2 1.0 CG2 A:VAL249 3.7 15.2 1.0 CZ A:ARG230 3.7 11.2 1.0 CE1 A:PHE285 3.7 16.7 1.0 HH21 A:ARG230 3.8 14.4 1.0 O A:HOH842 4.0 47.2 1.0 O A:HOH855 4.0 35.1 1.0 CZ A:PHE285 4.1 17.6 1.0 O A:HOH724 4.1 28.0 1.0 HH11 A:ARG230 4.1 15.0 1.0 O A:HOH894 4.6 42.5 1.0 O A:HOH852 4.9 45.7 1.0 CD1 A:PHE285 4.9 14.5 1.0 O A:HOH847 4.9 41.2 1.0

D.Lindenblatt, A.Nickelsen, V.M.Applegate, J.Hochscherf, B.Witulski, Z.Bouaziz, C.Marminon, M.Bretner, M.Le Borgne, J.Jose, K.Niefind. Diacritic Binding of An Indenoindole Inhibitor By CK2 Alpha Paralogs Explored By A Reliable Path to Atomic Resolution CK2 Alpha ' Structures. Acs Omega V. 4 5471 2019.
ISSN: ESSN 2470-1343
PubMed: 31559376
DOI: 10.1021/ACSOMEGA.8B03415