Atomistry » Bromine » PDB 6xqp-7cbh » 7a1b
Atomistry »
  Bromine »
    PDB 6xqp-7cbh »
      7a1b »

Bromine in PDB 7a1b: Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6-Dibromo- 1H-Triazolo[4,5-B]Pyridine

Enzymatic activity of Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6-Dibromo- 1H-Triazolo[4,5-B]Pyridine

All present enzymatic activity of Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6-Dibromo- 1H-Triazolo[4,5-B]Pyridine:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6-Dibromo- 1H-Triazolo[4,5-B]Pyridine, PDB code: 7a1b was solved by K.Niefind, D.Lindenblatt, C.Toelzer, M.Bretner, K.Chojnacki, M.Wielechowska, P.Winska, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.45 / 1.29
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 46.256, 47.593, 50.550, 113.23, 90.00, 91.13
R / Rfree (%) 15.7 / 19.3

Other elements in 7a1b:

The structure of Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6-Dibromo- 1H-Triazolo[4,5-B]Pyridine also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms
Sodium (Na) 1 atom

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6-Dibromo- 1H-Triazolo[4,5-B]Pyridine (pdb code 7a1b). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6-Dibromo- 1H-Triazolo[4,5-B]Pyridine, PDB code: 7a1b:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 7a1b

Go back to Bromine Binding Sites List in 7a1b
Bromine binding site 1 out of 2 in the Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6-Dibromo- 1H-Triazolo[4,5-B]Pyridine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6-Dibromo- 1H-Triazolo[4,5-B]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:20.2
occ:0.66
BR2 A:QXW401 0.0 20.2 0.7
C06 A:QXW401 1.9 11.7 0.7
H12 A:EDO406 2.7 52.0 1.0
N05 A:QXW401 2.8 10.0 0.7
H11 A:EDO406 2.9 52.0 1.0
C08 A:QXW401 2.9 9.1 0.7
HE3 A:MET164 3.0 27.6 0.6
HG11 A:VAL67 3.0 15.7 1.0
HG11 A:VAL54 3.2 21.6 1.0
C1 A:EDO406 3.3 43.4 1.0
BR1 A:QXW401 3.4 13.1 0.7
HD12 A:LEU46 3.5 26.2 1.0
HE1 A:MET164 3.5 25.3 0.4
HO1 A:EDO406 3.6 52.1 1.0
HG21 A:VAL67 3.7 16.7 1.0
SD A:MET164 3.8 20.3 0.4
HD13 A:ILE175 3.8 14.3 1.0
CE A:MET164 3.9 23.0 0.6
O1 A:EDO406 4.0 43.4 1.0
CE A:MET164 4.0 21.1 0.4
HG12 A:VAL54 4.0 21.6 1.0
CG1 A:VAL67 4.0 13.1 1.0
CG1 A:VAL54 4.0 18.0 1.0
C04 A:QXW401 4.0 9.6 0.7
HE1 A:MET164 4.1 27.6 0.6
HE3 A:MET164 4.1 25.3 0.4
HD13 A:LEU46 4.1 26.2 1.0
C10 A:QXW401 4.2 8.6 0.7
CD1 A:LEU46 4.2 21.9 1.0
HD12 A:ILE175 4.2 14.3 1.0
O A:HOH730 4.3 37.3 1.0
HG13 A:VAL67 4.3 15.7 1.0
HG22 A:VAL67 4.4 16.7 1.0
HG13 A:VAL54 4.4 21.6 1.0
HG3 A:MET164 4.4 22.7 0.6
HE2 A:MET164 4.4 27.6 0.6
CG2 A:VAL67 4.4 13.9 1.0
CD1 A:ILE175 4.4 11.9 1.0
HG12 A:VAL67 4.5 15.7 1.0
C2 A:EDO406 4.5 43.8 1.0
O2 A:EDO406 4.6 44.3 1.0
C11 A:QXW401 4.6 8.5 0.7
HG21 A:ILE175 4.7 14.0 1.0
HD11 A:LEU46 4.7 26.2 1.0
CB A:VAL67 4.7 12.2 1.0
HB3 A:LEU46 4.8 24.3 1.0
HB A:VAL67 4.8 14.6 1.0
HD11 A:ILE175 4.9 14.3 1.0
HE2 A:MET164 4.9 25.3 0.4
SD A:MET164 4.9 22.1 0.6
HB2 A:LEU46 4.9 24.3 1.0
H1 A:QXW401 4.9 10.3 0.7

Bromine binding site 2 out of 2 in 7a1b

Go back to Bromine Binding Sites List in 7a1b
Bromine binding site 2 out of 2 in the Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6-Dibromo- 1H-Triazolo[4,5-B]Pyridine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 5,6-Dibromo- 1H-Triazolo[4,5-B]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:13.1
occ:0.66
BR1 A:QXW401 0.0 13.1 0.7
C08 A:QXW401 1.9 9.1 0.7
C10 A:QXW401 2.9 8.6 0.7
C06 A:QXW401 2.9 11.7 0.7
H1 A:QXW401 2.9 10.3 0.7
HD11 A:ILE96 3.0 16.1 1.0
HG12 A:ILE96 3.1 14.5 1.0
HG21 A:VAL67 3.1 16.7 1.0
HB A:VAL67 3.3 14.6 1.0
HB2 A:PHE114 3.3 14.7 1.0
BR2 A:QXW401 3.4 20.2 0.7
HG11 A:VAL67 3.4 15.7 1.0
HB3 A:PHE114 3.5 14.7 1.0
CD1 A:ILE96 3.6 13.4 1.0
HD13 A:ILE96 3.6 16.1 1.0
O A:GLU115 3.6 13.5 1.0
CG1 A:ILE96 3.8 12.1 1.0
CB A:PHE114 3.8 12.3 1.0
CB A:VAL67 3.9 12.2 1.0
HG22 A:ILE175 3.9 14.0 1.0
CG2 A:VAL67 3.9 13.9 1.0
HG21 A:ILE175 3.9 14.0 1.0
CG1 A:VAL67 4.0 13.1 1.0
HG22 A:ILE117 4.0 27.1 1.0
SD A:MET164 4.0 20.3 0.4
N05 A:QXW401 4.1 10.0 0.7
C11 A:QXW401 4.2 8.5 0.7
HG12 A:VAL67 4.2 15.7 1.0
HG13 A:ILE96 4.2 14.5 1.0
CG A:PHE114 4.3 11.3 1.0
CG2 A:ILE175 4.4 11.6 1.0
HG23 A:VAL67 4.4 16.7 1.0
HG23 A:ILE117 4.5 27.1 1.0
HD12 A:ILE96 4.5 16.1 1.0
HD2 A:PHE114 4.5 15.8 1.0
HE1 A:MET164 4.6 25.3 0.4
HG22 A:VAL67 4.6 16.7 1.0
C04 A:QXW401 4.6 9.6 0.7
HA A:TYR116 4.6 19.4 1.0
CD2 A:PHE114 4.6 13.2 1.0
CG2 A:ILE117 4.7 22.5 1.0
HG3 A:MET164 4.7 22.7 0.6
HB A:ILE175 4.7 11.6 1.0
HD13 A:ILE175 4.8 14.3 1.0
C A:GLU115 4.8 14.8 1.0
H A:ILE117 4.8 19.9 1.0
HG13 A:VAL67 4.9 15.7 1.0
CE A:MET164 5.0 21.1 0.4

Reference:

K.Chojnacki, D.Lindenblatt, P.Winska, M.Wielechowska, C.Toelzer, K.Niefind, M.Bretner. Synthesis, Biological Properties and Structural Study of New Halogenated Azolo[4,5-B]Pyridines As Inhibitors of CK2 Kinase Bioorg.Chem. 2020.
ISSN: ISSN 0045-2068
DOI: 10.1016/J.BIOORG.2020.104502
Page generated: Sat Dec 12 02:43:36 2020

Last articles

Tb in 6TVY
Si in 6Y7O
Rh in 6WRM
Rh in 6WRL
Ni in 6Y8Z
Ni in 6Y8Y
Na in 6ZXZ
Na in 7ACG
Na in 6YLS
Na in 6Y8Z
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy