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Chlorine in PDB 7a49: Crystal Structure of Human Protein Kinase CK2ALPHA (CSNK2A1 Gene Product) in Complex with the Atp-Competitive Inhibitor 6-Bromo-5- Chloro-1H-Triazolo[4,5-B]Pyridine

Enzymatic activity of Crystal Structure of Human Protein Kinase CK2ALPHA (CSNK2A1 Gene Product) in Complex with the Atp-Competitive Inhibitor 6-Bromo-5- Chloro-1H-Triazolo[4,5-B]Pyridine

All present enzymatic activity of Crystal Structure of Human Protein Kinase CK2ALPHA (CSNK2A1 Gene Product) in Complex with the Atp-Competitive Inhibitor 6-Bromo-5- Chloro-1H-Triazolo[4,5-B]Pyridine:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Human Protein Kinase CK2ALPHA (CSNK2A1 Gene Product) in Complex with the Atp-Competitive Inhibitor 6-Bromo-5- Chloro-1H-Triazolo[4,5-B]Pyridine, PDB code: 7a49 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) 89.13 / 2.03
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 127.564, 127.564, 124.599, 90.00, 90.00, 90.00
R / Rfree (%) 18.9 / 21.6

Other elements in 7a49:

The structure of Crystal Structure of Human Protein Kinase CK2ALPHA (CSNK2A1 Gene Product) in Complex with the Atp-Competitive Inhibitor 6-Bromo-5- Chloro-1H-Triazolo[4,5-B]Pyridine also contains other interesting chemical elements:

Bromine (Br) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Protein Kinase CK2ALPHA (CSNK2A1 Gene Product) in Complex with the Atp-Competitive Inhibitor 6-Bromo-5- Chloro-1H-Triazolo[4,5-B]Pyridine (pdb code 7a49). 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 (CSNK2A1 Gene Product) in Complex with the Atp-Competitive Inhibitor 6-Bromo-5- Chloro-1H-Triazolo[4,5-B]Pyridine, PDB code: 7a49:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7a49

Go back to Chlorine Binding Sites List in 7a49
Chlorine binding site 1 out of 2 in the Crystal Structure of Human Protein Kinase CK2ALPHA (CSNK2A1 Gene Product) in Complex with the Atp-Competitive Inhibitor 6-Bromo-5- Chloro-1H-Triazolo[4,5-B]Pyridine


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 (CSNK2A1 Gene Product) in Complex with the Atp-Competitive Inhibitor 6-Bromo-5- Chloro-1H-Triazolo[4,5-B]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:54.5
occ:0.87
 CL7 A:QWN401 0.0 54.5 0.9
C06 A:QWN401 1.8 41.1 0.9
N05 A:QWN401 2.7 41.4 0.9
C08 A:QWN401 2.7 39.1 0.9
BR9 A:QWN401 3.2 55.9 0.9
O A:HOH583 3.5 60.1 1.0
CG1 A:VAL53 3.8 46.0 1.0
CG1 A:VAL66 3.8 49.2 1.0
C04 A:QWN401 4.0 41.9 0.9
C10 A:QWN401 4.0 40.3 0.9
CE A:MET163 4.2 59.4 1.0
CD1 A:ILE174 4.4 43.5 1.0
SD A:MET163 4.5 66.0 1.0
CG2 A:VAL116 4.5 59.9 1.0
C11 A:QWN401 4.5 39.8 0.9
CG A:MET163 4.6 57.6 1.0
CB A:VAL66 4.8 50.2 1.0
CG2 A:VAL66 4.8 49.0 1.0
CB A:VAL53 4.9 48.6 1.0
CG2 A:VAL53 5.0 50.1 1.0
CD1 A:LEU45 5.0 50.6 1.0

Chlorine binding site 2 out of 2 in 7a49

Go back to Chlorine Binding Sites List in 7a49
Chlorine binding site 2 out of 2 in the Crystal Structure of Human Protein Kinase CK2ALPHA (CSNK2A1 Gene Product) in Complex with the Atp-Competitive Inhibitor 6-Bromo-5- Chloro-1H-Triazolo[4,5-B]Pyridine


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 (CSNK2A1 Gene Product) in Complex with the Atp-Competitive Inhibitor 6-Bromo-5- Chloro-1H-Triazolo[4,5-B]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:50.9
occ:0.82
 CL7 B:QWN401 0.0 50.9 0.8
C06 B:QWN401 1.8 42.5 0.8
N05 B:QWN401 2.7 43.3 0.8
C08 B:QWN401 2.8 36.1 0.8
BR9 B:QWN401 3.3 50.3 0.8
CG1 B:VAL66 3.9 45.9 1.0
CG1 B:VAL53 3.9 47.6 1.0
C04 B:QWN401 4.0 39.4 0.8
C10 B:QWN401 4.1 37.2 0.8
CE B:MET163 4.2 69.3 1.0
CD1 B:ILE174 4.3 44.0 1.0
CD B:ARG47 4.4 67.8 1.0
CG2 B:VAL116 4.5 69.1 1.0
NE B:ARG47 4.5 82.9 1.0
SD B:MET163 4.5 71.9 1.0
C11 B:QWN401 4.5 36.9 0.8
CD1 B:LEU45 4.7 53.8 1.0
CG2 B:VAL66 4.8 49.7 1.0
CG B:MET163 4.8 60.5 1.0
CG B:ARG47 4.8 69.8 1.0
CB B:VAL66 4.8 44.9 1.0

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: Mon Jul 29 18:20:40 2024

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