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Chlorine in PDB 5cqw: Tetragonal Complex Structure of Protein Kinase CK2 Catalytic Subunit with A Benzotriazole-Based Inhibitor Generated By Click-Chemistry

Enzymatic activity of Tetragonal Complex Structure of Protein Kinase CK2 Catalytic Subunit with A Benzotriazole-Based Inhibitor Generated By Click-Chemistry

All present enzymatic activity of Tetragonal Complex Structure of Protein Kinase CK2 Catalytic Subunit with A Benzotriazole-Based Inhibitor Generated By Click-Chemistry:
2.7.11.1;

Protein crystallography data

The structure of Tetragonal Complex Structure of Protein Kinase CK2 Catalytic Subunit with A Benzotriazole-Based Inhibitor Generated By Click-Chemistry, PDB code: 5cqw was solved by K.Niefind, A.Schnitzler, R.Swider, M.Maslyk, A.Ramos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.93 / 2.65
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 127.092, 127.092, 126.836, 90.00, 90.00, 90.00
R / Rfree (%) 18.2 / 22.9

Other elements in 5cqw:

The structure of Tetragonal Complex Structure of Protein Kinase CK2 Catalytic Subunit with A Benzotriazole-Based Inhibitor Generated By Click-Chemistry also contains other interesting chemical elements:

Bromine (Br) 8 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Tetragonal Complex Structure of Protein Kinase CK2 Catalytic Subunit with A Benzotriazole-Based Inhibitor Generated By Click-Chemistry (pdb code 5cqw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Tetragonal Complex Structure of Protein Kinase CK2 Catalytic Subunit with A Benzotriazole-Based Inhibitor Generated By Click-Chemistry, PDB code: 5cqw:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5cqw

Go back to Chlorine Binding Sites List in 5cqw
Chlorine binding site 1 out of 2 in the Tetragonal Complex Structure of Protein Kinase CK2 Catalytic Subunit with A Benzotriazole-Based Inhibitor Generated By Click-Chemistry


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Tetragonal Complex Structure of Protein Kinase CK2 Catalytic Subunit with A Benzotriazole-Based Inhibitor Generated By Click-Chemistry within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl408

b:56.4
occ:1.00
O A:HOH518 3.0 39.6 1.0
N A:ALA315 3.0 40.0 1.0
O A:HOH558 3.1 34.6 1.0
ND1 A:HIS148 3.2 34.7 1.0
CB A:THR314 3.6 36.5 1.0
CB A:ALA315 3.7 50.3 1.0
CA A:THR314 3.7 44.6 1.0
C A:THR314 3.9 49.1 1.0
CG1 A:VAL11 3.9 42.0 1.0
CA A:ALA315 3.9 40.4 1.0
CG A:HIS148 4.0 47.6 1.0
CB A:HIS148 4.1 34.0 1.0
CE1 A:HIS148 4.1 45.6 1.0
CG2 A:THR314 4.4 37.2 1.0
CE2 A:TYR12 4.4 37.2 1.0
OG1 A:THR314 4.6 52.3 1.0
CD2 A:TYR12 4.6 37.2 1.0
CB A:TYR211 4.7 35.6 1.0
N A:ARG316 4.7 35.3 1.0
OD1 A:ASP145 4.9 36.9 1.0
C A:ALA315 4.9 40.9 1.0
SD A:MET215 5.0 44.6 1.0

Chlorine binding site 2 out of 2 in 5cqw

Go back to Chlorine Binding Sites List in 5cqw
Chlorine binding site 2 out of 2 in the Tetragonal Complex Structure of Protein Kinase CK2 Catalytic Subunit with A Benzotriazole-Based Inhibitor Generated By Click-Chemistry


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Tetragonal Complex Structure of Protein Kinase CK2 Catalytic Subunit with A Benzotriazole-Based Inhibitor Generated By Click-Chemistry within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl407

b:49.3
occ:1.00
O B:HOH516 2.9 30.4 1.0
N B:ALA315 3.0 42.4 1.0
ND1 B:HIS148 3.1 33.3 1.0
O B:HOH578 3.1 42.2 1.0
CB B:THR314 3.6 36.0 1.0
CB B:ALA315 3.6 48.8 1.0
CA B:THR314 3.8 44.3 1.0
C B:THR314 3.9 43.0 1.0
CA B:ALA315 3.9 41.5 1.0
CG B:HIS148 4.0 52.9 1.0
CG2 B:VAL11 4.0 39.3 1.0
CE1 B:HIS148 4.1 46.5 1.0
CB B:HIS148 4.1 34.1 1.0
CE2 B:TYR12 4.3 38.8 1.0
CG2 B:THR314 4.4 36.3 1.0
OG1 B:THR314 4.5 48.1 1.0
CD2 B:TYR12 4.6 38.6 1.0
N B:ARG316 4.7 37.3 1.0
OD1 B:ASP145 4.7 39.5 1.0
CB B:TYR211 4.7 41.0 1.0
C B:ALA315 4.9 40.3 1.0
O B:HOH511 5.0 40.5 1.0

Reference:

R.Swider, M.Maslyk, J.M.Zapico, C.Coderch, R.Panchuk, N.Skorokhyd, A.Schnitzler, K.Niefind, B.De Pascual-Teresa, A.Ramos. Synthesis, Biological Activity and Structural Study of New Benzotriazole-Based Protein Kinase CK2 Inhibitors Rsc Adv V. 5 72482 2015.
ISSN: ESSN 2046-2069
DOI: 10.1039/C5RA12114K
Page generated: Fri Jul 26 06:13:31 2024

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