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Chlorine in PDB 6tgu: Crystal Structure of Human Protein Kinase CK2ALPHA'(CSNK2A2 Gene Product) in Complex with the 2-Aminothiazole-Type Inhibitor Cl-Oh-3

Enzymatic activity of Crystal Structure of Human Protein Kinase CK2ALPHA'(CSNK2A2 Gene Product) in Complex with the 2-Aminothiazole-Type Inhibitor Cl-Oh-3

All present enzymatic activity of Crystal Structure of Human Protein Kinase CK2ALPHA'(CSNK2A2 Gene Product) in Complex with the 2-Aminothiazole-Type Inhibitor Cl-Oh-3:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Human Protein Kinase CK2ALPHA'(CSNK2A2 Gene Product) in Complex with the 2-Aminothiazole-Type Inhibitor Cl-Oh-3, PDB code: 6tgu was solved by K.Niefind, D.Lindenblatt, J.Jose, V.M.Applegate, A.Nickelsen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.29 / 0.83
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 46.288, 47.532, 50.403, 66.80, 90.28, 89.59
R / Rfree (%) 14.4 / 16.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Protein Kinase CK2ALPHA'(CSNK2A2 Gene Product) in Complex with the 2-Aminothiazole-Type Inhibitor Cl-Oh-3 (pdb code 6tgu). 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 Human Protein Kinase CK2ALPHA'(CSNK2A2 Gene Product) in Complex with the 2-Aminothiazole-Type Inhibitor Cl-Oh-3, PDB code: 6tgu:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6tgu

Go back to Chlorine Binding Sites List in 6tgu
Chlorine binding site 1 out of 2 in the Crystal Structure of Human Protein Kinase CK2ALPHA'(CSNK2A2 Gene Product) in Complex with the 2-Aminothiazole-Type Inhibitor Cl-Oh-3


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 Human Protein Kinase CK2ALPHA'(CSNK2A2 Gene Product) in Complex with the 2-Aminothiazole-Type Inhibitor Cl-Oh-3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:20.8
occ:0.45
 CL1 A:N92401 0.0 20.8 0.5
C15 A:N92401 1.7 14.9 0.5
C17 A:N92401 2.7 13.3 0.5
C14 A:N92401 2.7 16.3 0.5
HA3 A:GLY47 2.7 57.0 0.0
H141 A:N92401 2.8 43.5 0.5
H171 A:N92401 2.8 10.2 0.5
O A:HOH757 2.9 29.4 1.0
HA2 A:GLY47 3.4 43.9 1.0
O A:LEU46 3.5 21.4 1.0
CA A:GLY47 3.5 25.9 1.0
HE1 A:HIS161 3.8 17.2 0.6
C18 A:N92401 4.0 13.8 0.5
C13 A:N92401 4.0 13.3 0.5
H A:ARG48 4.0 22.9 0.7
C A:LEU46 4.2 18.4 1.0
N A:GLY47 4.3 22.7 1.0
CE1 A:HIS161 4.4 14.4 0.6
C12 A:N92401 4.5 12.6 0.5
N A:ARG48 4.5 18.4 1.0
C A:GLY47 4.6 17.0 1.0
H131 A:N92401 4.7 8.6 0.5
H181 A:N92401 4.7 29.3 0.5

Chlorine binding site 2 out of 2 in 6tgu

Go back to Chlorine Binding Sites List in 6tgu
Chlorine binding site 2 out of 2 in the Crystal Structure of Human Protein Kinase CK2ALPHA'(CSNK2A2 Gene Product) in Complex with the 2-Aminothiazole-Type Inhibitor Cl-Oh-3


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 Human Protein Kinase CK2ALPHA'(CSNK2A2 Gene Product) in Complex with the 2-Aminothiazole-Type Inhibitor Cl-Oh-3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:22.5
occ:0.55
 CL1 A:N92401 0.0 22.5 0.6
C15 A:N92401 1.7 17.1 0.6
C17 A:N92401 2.7 16.2 0.6
C14 A:N92401 2.7 17.9 0.6
H141 A:N92401 2.8 37.5 0.6
H171 A:N92401 2.8 28.9 0.6
OD1 A:ASN118 3.4 17.2 1.0
O A:ASN119 3.7 14.6 0.7
O A:ASN119 3.7 12.2 0.3
O A:HOH611 3.7 29.4 1.0
H A:ASN119 3.8 12.7 0.3
HA A:ASN118 3.9 7.8 0.6
H A:ASN119 3.9 13.0 0.7
OH A:TYR116 3.9 29.7 1.0
OD1 A:ASN119 4.0 12.7 0.3
C18 A:N92401 4.0 15.2 0.6
C13 A:N92401 4.0 13.8 0.6
N A:ASN119 4.2 12.0 0.3
N A:ASN119 4.3 13.4 0.7
HH A:TYR116 4.4 84.2 0.0
C12 A:N92401 4.5 14.0 0.6
HB3 A:ASN119 4.5 12.2 0.7
CG A:ASN118 4.6 16.2 1.0
C A:ASN118 4.6 12.7 1.0
C A:ASN119 4.7 13.0 0.7
CA A:ASN118 4.7 13.1 1.0
H181 A:N92401 4.7 24.6 0.6
H131 A:N92401 4.7 5.5 0.6
C A:ASN119 4.7 11.8 0.3
HH21 A:ARG44 4.8 68.6 1.0
CG A:ASN119 4.9 12.2 0.3
CA A:ASN119 4.9 15.2 0.7

Reference:

D.Lindenblatt, A.Nickelsen, V.M.Applegate, J.Jose, K.Niefind. Structural and Mechanistic Basis of the Inhibitory Potency of Selected 2-Aminothiazole Compounds on Protein Kinase CK2. J.Med.Chem. V. 63 7766 2020.
ISSN: ISSN 0022-2623
PubMed: 32589844
DOI: 10.1021/ACS.JMEDCHEM.0C00587
Page generated: Mon Jul 29 15:26:21 2024

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