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Chlorine in PDB 7a1z: Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 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' (CSNK2A2 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' (CSNK2A2 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' (CSNK2A2 Gene Product) in Complex with the Atp-Competitive Inhibitor 6-Bromo-5- Chloro-1H-Triazolo[4,5-B]Pyridine, PDB code: 7a1z 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) 46.43 / 1.02
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 46.474, 47.612, 50.472, 66.92, 89.64, 89.02
R / Rfree (%) 13.5 / 14.7

Other elements in 7a1z:

The structure of Crystal Structure of Human Protein Kinase CK2ALPHA' (CSNK2A2 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) 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 6-Bromo-5- Chloro-1H-Triazolo[4,5-B]Pyridine (pdb code 7a1z). 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 6-Bromo-5- Chloro-1H-Triazolo[4,5-B]Pyridine, PDB code: 7a1z:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7a1z

Go back to Chlorine Binding Sites List in 7a1z
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 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' (CSNK2A2 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:12.1
occ:0.84
 CL7 A:QWN401 0.0 12.1 0.8
C06 A:QWN401 1.8 10.1 0.8
N05 A:QWN401 2.6 9.3 0.8
C08 A:QWN401 2.7 10.1 0.8
HG11 A:VAL67 2.9 13.9 1.0
HE1 A:MET164 3.2 17.4 0.4
HG11 A:VAL54 3.2 16.5 1.0
BR9 A:QWN401 3.3 12.4 0.8
HE2 A:MET164 3.5 17.4 0.4
HD13 A:ILE175 3.6 12.0 1.0
HD13 A:LEU46 3.6 21.7 1.0
CE A:MET164 3.6 14.5 0.4
HG21 A:VAL67 3.6 14.1 1.0
SD A:MET164 3.8 15.0 0.4
HD12 A:LEU46 3.8 21.7 1.0
C04 A:QWN401 3.8 8.9 0.8
CG1 A:VAL67 3.9 11.6 1.0
CG1 A:VAL54 4.0 13.8 1.0
HG12 A:VAL54 4.0 16.5 1.0
C10 A:QWN401 4.0 9.0 0.8
HD12 A:ILE175 4.1 12.0 1.0
CD1 A:LEU46 4.2 18.1 1.0
HG13 A:VAL67 4.2 13.9 1.0
CD1 A:ILE175 4.3 10.0 1.0
O A:HOH780 4.3 33.9 1.0
HG13 A:VAL54 4.3 16.5 1.0
CG2 A:VAL67 4.4 11.7 1.0
HG22 A:VAL67 4.4 14.1 1.0
HG12 A:VAL67 4.4 13.9 1.0
C11 A:QWN401 4.4 9.0 0.8
HG21 A:ILE175 4.6 11.6 1.0
HG3 A:MET164 4.6 18.7 0.6
HE3 A:MET164 4.6 17.4 0.4
HD11 A:LEU46 4.6 21.7 1.0
CB A:VAL67 4.6 10.9 1.0
HD11 A:ILE175 4.6 12.0 1.0
HB A:VAL67 4.7 13.1 1.0
H101 A:QWN401 4.8 10.8 0.8
SD A:MET164 4.8 17.7 0.6
HB3 A:LEU46 5.0 19.9 1.0

Chlorine binding site 2 out of 2 in 7a1z

Go back to Chlorine Binding Sites List in 7a1z
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 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' (CSNK2A2 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:Cl402

b:15.8
occ:0.73
 HH12 A:ARG156 2.3 12.2 1.0
H A:ASN190 2.3 14.1 1.0
HD1 A:TYR189 2.9 13.6 1.0
NH1 A:ARG156 3.2 10.2 1.0
N A:ASN190 3.2 11.8 1.0
HB2 A:ASN190 3.2 17.3 1.0
HA A:TYR189 3.2 13.3 1.0
O A:HOH759 3.2 17.2 1.0
HH22 A:ARG156 3.3 11.5 1.0
HB3 A:TYR189 3.3 12.7 1.0
HB3 A:ASN190 3.5 17.3 1.0
HG2 A:GLU181 3.6 18.9 1.0
CB A:ASN190 3.7 14.4 1.0
HH11 A:ARG156 3.7 12.2 1.0
CD1 A:TYR189 3.7 11.3 1.0
O A:HOH697 3.8 31.1 1.0
CA A:TYR189 3.9 11.1 1.0
NH2 A:ARG156 3.9 9.6 1.0
CB A:TYR189 3.9 10.6 1.0
CZ A:ARG156 4.0 8.8 1.0
C A:TYR189 4.0 11.2 1.0
CA A:ASN190 4.1 11.9 1.0
CG A:TYR189 4.3 10.3 1.0
CG A:GLU181 4.5 15.7 1.0
HH12 A:ARG81 4.6 17.2 1.0
OE1 A:GLU181 4.6 17.2 1.0
O A:ASN190 4.7 11.3 1.0
HH21 A:ARG156 4.7 11.5 1.0
HH A:TYR210 4.7 11.3 1.0
CE1 A:TYR189 4.8 10.5 1.0
HE1 A:TYR189 4.8 12.7 1.0
HA A:ASN190 4.8 14.3 1.0
HB2 A:TYR189 4.8 12.7 1.0
C A:ASN190 4.9 10.7 1.0
OH A:TYR210 4.9 9.4 1.0
HB2 A:GLU181 4.9 13.1 1.0
HG3 A:GLU181 4.9 18.9 1.0
CD A:GLU181 5.0 14.3 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 18:18:49 2024

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