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Chlorine 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:

Bromine (Br) 2 atoms
Sodium (Na) 1 atom

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 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 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 Atp-Competitive Inhibitor 5,6-Dibromo- 1H-Triazolo[4,5-B]Pyridine, PDB code: 7a1b:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7a1b

Go back to Chlorine Binding Sites List in 7a1b
Chlorine 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 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 Atp-Competitive Inhibitor 5,6-Dibromo- 1H-Triazolo[4,5-B]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl408

b:15.5
occ:0.77
 HH22 A:ARG156 2.3 13.4 1.0
H A:ASN190 2.4 16.5 1.0
HO1 A:EDO402 2.5 31.3 1.0
HD1 A:TYR189 2.9 15.6 1.0
HH12 A:ARG156 3.2 12.3 1.0
HB2 A:ASN190 3.2 16.5 1.0
NH2 A:ARG156 3.2 11.2 1.0
N A:ASN190 3.2 13.7 1.0
HB3 A:ASN190 3.3 16.5 1.0
O1 A:EDO402 3.3 26.1 1.0
HA A:TYR189 3.3 15.4 1.0
HG3 A:GLU181 3.3 20.6 1.0
HB3 A:TYR189 3.4 15.1 1.0
CB A:ASN190 3.6 13.8 1.0
HH21 A:ARG156 3.7 13.4 1.0
CD1 A:TYR189 3.8 13.0 1.0
NH1 A:ARG156 3.8 10.3 1.0
O A:HOH662 3.9 39.4 1.0
CA A:TYR189 3.9 12.8 1.0
CZ A:ARG156 4.0 9.7 1.0
CA A:ASN190 4.0 13.1 1.0
CB A:TYR189 4.0 12.6 1.0
C A:TYR189 4.1 14.3 1.0
H12 A:EDO402 4.1 32.9 1.0
CG A:GLU181 4.2 17.2 1.0
C1 A:EDO402 4.3 27.4 1.0
CG A:TYR189 4.4 12.2 1.0
HG2 A:GLU181 4.4 20.6 1.0
HH12 A:ARG81 4.4 18.9 1.0
HH11 A:ARG156 4.6 12.3 1.0
O A:ASN190 4.6 12.6 1.0
H11 A:EDO402 4.6 32.9 1.0
OE1 A:GLU181 4.7 17.6 1.0
HH A:TYR210 4.8 13.7 1.0
HA A:ASN190 4.8 15.7 1.0
HE1 A:TYR189 4.8 16.2 1.0
HD22 A:ASN190 4.8 25.2 1.0
CE1 A:TYR189 4.8 13.5 1.0
O A:HOH741 4.8 41.5 1.0
HH11 A:ARG81 4.9 18.9 1.0
C A:ASN190 4.9 12.0 1.0
CD A:GLU181 4.9 16.1 1.0
HB2 A:TYR189 4.9 15.1 1.0
NH1 A:ARG81 5.0 15.8 1.0
OH A:TYR210 5.0 11.4 1.0
CG A:ASN190 5.0 16.9 1.0

Chlorine binding site 2 out of 2 in 7a1b

Go back to Chlorine Binding Sites List in 7a1b
Chlorine 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 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 Atp-Competitive Inhibitor 5,6-Dibromo- 1H-Triazolo[4,5-B]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl409

b:17.5
occ:0.72
 HH22 A:ARG230 2.5 16.5 1.0
HH12 A:ARG230 2.6 17.8 1.0
O A:HOH688 2.8 49.2 1.0
O A:HOH609 3.0 23.1 1.0
O A:HOH674 3.0 42.9 1.0
HE1 A:PHE285 3.1 18.2 1.0
HG22 A:VAL249 3.2 20.5 1.0
NH2 A:ARG230 3.3 13.7 1.0
NH1 A:ARG230 3.4 14.8 1.0
HZ1 A:LYS248 3.4 25.5 0.5
HG23 A:VAL249 3.6 20.5 1.0
HZ A:PHE285 3.6 19.1 1.0
CG2 A:VAL249 3.7 17.1 1.0
HG21 A:VAL249 3.7 20.5 1.0
CZ A:ARG230 3.8 12.8 1.0
CE1 A:PHE285 3.8 15.2 1.0
HH21 A:ARG230 3.9 16.5 1.0
HZ3 A:LYS248 3.9 25.5 0.5
NZ A:LYS248 4.1 21.3 0.5
HH11 A:ARG230 4.1 17.8 1.0
CZ A:PHE285 4.1 15.9 1.0
HE3 A:LYS248 4.4 26.1 0.5
HB3 A:LYS248 4.6 22.5 0.5
HB2 A:LYS248 4.7 22.5 0.5
O A:HOH568 4.7 20.1 0.5
HZ2 A:LYS248 4.8 25.5 0.5
CE A:LYS248 4.8 21.8 0.5
HB2 A:LYS248 4.9 21.2 0.5

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 18:18:44 2024

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