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Chlorine in PDB 7at5: Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2

Enzymatic activity of Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2

All present enzymatic activity of Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2:
2.7.11.1;

Protein crystallography data

The structure of Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2, PDB code: 7at5 was solved by D.Lindenblatt, V.Applegate, A.Nickelsen, M.Klussmann, I.Neundorf, C.Goetz, J.Jose, K.Niefind, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 73.06 / 1.77
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 127.591, 127.591, 124.52, 90, 90, 90
R / Rfree (%) 17.4 / 19.5

Other elements in 7at5:

The structure of Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2 also contains other interesting chemical elements:

Bromine (Br) 8 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2 (pdb code 7at5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2, PDB code: 7at5:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 7at5

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Chlorine binding site 1 out of 8 in the Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:61.7
occ:1.00
 CL1 A:RXE402 0.0 61.7 1.0
C02 A:RXE402 1.8 47.3 1.0
C07 A:RXE402 2.7 50.9 1.0
C03 A:RXE402 2.8 50.8 1.0
CL2 A:RXE402 3.1 79.8 1.0
CB A:TYR136 3.5 26.6 1.0
CG A:MET137 3.5 32.4 0.4
O A:ILE133 3.5 29.9 1.0
N A:MET137 3.7 28.5 0.6
N A:MET137 3.7 28.5 0.4
SD A:MET137 3.8 37.4 0.4
CG A:MET137 3.8 34.4 0.6
CA A:ILE133 3.9 29.1 1.0
CE A:MET137 4.0 41.4 0.6
C A:TYR136 4.0 30.6 1.0
C04 A:RXE402 4.0 47.0 1.0
C06 A:RXE402 4.0 42.5 1.0
CG2 A:ILE133 4.1 32.8 1.0
C A:ILE133 4.1 32.9 1.0
CA A:TYR136 4.2 26.3 1.0
CA A:MET137 4.4 25.2 0.4
CA A:MET137 4.4 25.2 0.6
CB A:ILE133 4.5 36.4 1.0
CB A:MET137 4.5 24.1 0.4
C05 A:RXE402 4.5 39.2 1.0
O A:ASP132 4.6 31.3 1.0
CB A:MET137 4.6 23.4 0.6
SD A:MET137 4.6 40.3 0.6
CG A:TYR136 4.7 34.3 1.0
CG A:MET225 4.7 54.8 1.0
O A:TYR136 4.7 26.1 1.0
N A:TYR136 4.7 25.7 1.0
CG1 A:ILE133 4.8 38.4 1.0
SD A:MET225 4.9 58.5 1.0
CD1 A:ILE140 4.9 31.4 1.0
N A:ILE133 4.9 30.5 1.0
CD2 A:TYR136 4.9 33.9 1.0

Chlorine binding site 2 out of 8 in 7at5

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Chlorine binding site 2 out of 8 in the Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:79.8
occ:1.00
 CL2 A:RXE402 0.0 79.8 1.0
C07 A:RXE402 1.8 50.9 1.0
C02 A:RXE402 2.7 47.3 1.0
C06 A:RXE402 2.8 42.5 1.0
CL1 A:RXE402 3.1 61.7 1.0
CD2 A:LEU128 3.7 66.2 1.0
CD1 A:LEU128 3.7 56.6 1.0
C03 A:RXE402 4.0 50.8 1.0
C05 A:RXE402 4.0 39.2 1.0
CG A:LEU128 4.2 60.3 1.0
SD A:MET225 4.2 58.5 1.0
CD2 A:TYR136 4.3 33.9 1.0
CB A:TYR136 4.5 26.6 1.0
CG1 A:ILE133 4.5 38.4 1.0
CD1 A:ILE164 4.5 29.7 1.0
C04 A:RXE402 4.5 47.0 1.0
CA A:ILE133 4.6 29.1 1.0
CE1 A:TYR125 4.7 71.4 1.0
CG A:TYR136 4.8 34.3 1.0
O A:ASP132 4.8 31.3 1.0
CE A:MET225 4.9 71.5 1.0
N A:ILE133 5.0 30.5 1.0

Chlorine binding site 3 out of 8 in 7at5

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Chlorine binding site 3 out of 8 in the Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:43.5
occ:1.00
 CL1 A:42J403 0.0 43.5 1.0
C6 A:42J403 1.7 39.3 1.0
C7 A:42J403 2.7 35.4 1.0
C5 A:42J403 2.7 46.7 1.0
CL A:42J403 3.1 51.3 1.0
CB A:TYR39 3.6 31.2 1.0
CG2 A:VAL101 3.7 30.2 1.0
CD2 A:TYR39 3.9 30.0 1.0
CG A:TYR39 4.0 33.8 1.0
C2 A:42J403 4.0 40.3 1.0
C4 A:42J403 4.0 42.8 1.0
CG1 A:VAL67 4.0 28.1 1.0
CG2 A:VAL67 4.1 29.1 1.0
O A:GLN36 4.2 35.6 1.0
CD2 A:LEU41 4.5 30.3 1.0
C3 A:42J403 4.5 43.9 1.0
CB A:GLN36 4.6 36.0 1.0
CA A:GLN36 4.6 25.0 1.0
CB A:VAL67 4.7 25.6 1.0
CA A:TYR39 4.9 32.1 1.0
CG2 A:VAL112 4.9 27.0 1.0
C A:GLN36 4.9 33.0 1.0
CE2 A:TYR39 4.9 29.9 1.0
CB A:VAL101 5.0 33.6 1.0

Chlorine binding site 4 out of 8 in 7at5

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Chlorine binding site 4 out of 8 in the Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:51.3
occ:1.00
 CL A:42J403 0.0 51.3 1.0
C5 A:42J403 1.7 46.7 1.0
C4 A:42J403 2.7 42.8 1.0
C6 A:42J403 2.7 39.3 1.0
CL1 A:42J403 3.1 43.5 1.0
CB A:ALA110 3.4 29.9 1.0
CG1 A:VAL67 3.9 28.1 1.0
CG1 A:ILE69 3.9 34.5 1.0
C3 A:42J403 4.0 43.9 1.0
CD1 A:ILE69 4.0 34.9 1.0
CB A:ASP103 4.0 39.6 1.0
C7 A:42J403 4.0 35.4 1.0
CA A:ASP103 4.0 44.6 1.0
CG2 A:VAL101 4.1 30.2 1.0
OD1 A:ASP103 4.4 43.0 1.0
N A:ASP103 4.5 44.5 1.0
CG A:ASP103 4.5 45.9 1.0
C2 A:42J403 4.5 40.3 1.0
CA A:ALA110 4.9 36.0 1.0

Chlorine binding site 5 out of 8 in 7at5

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Chlorine binding site 5 out of 8 in the Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl405

b:76.3
occ:1.00
 CL1 B:RXE405 0.0 76.3 1.0
C02 B:RXE405 1.8 62.2 1.0
C07 B:RXE405 2.7 51.5 1.0
C03 B:RXE405 2.7 55.4 1.0
CL2 B:RXE405 3.1 85.5 1.0
CB B:TYR136 3.4 30.2 1.0
O B:ILE133 3.4 30.3 1.0
SD B:MET225 3.5 41.0 0.3
N B:MET137 3.5 30.7 1.0
CG B:MET137 3.7 45.2 1.0
CA B:ILE133 3.9 37.5 1.0
C B:TYR136 3.9 34.3 1.0
C04 B:RXE405 4.0 61.5 1.0
C06 B:RXE405 4.0 54.8 1.0
C B:ILE133 4.1 40.2 1.0
CA B:TYR136 4.1 31.8 1.0
CG2 B:ILE133 4.2 37.0 1.0
SD B:MET137 4.2 43.4 1.0
CA B:MET137 4.3 28.2 1.0
O B:ASP132 4.4 33.4 1.0
CB B:MET137 4.5 33.2 1.0
CB B:ILE133 4.5 43.4 1.0
C05 B:RXE405 4.5 50.0 1.0
O B:TYR136 4.6 33.5 1.0
CG B:TYR136 4.6 39.6 1.0
N B:TYR136 4.6 31.6 1.0
CE B:MET225 4.6 52.4 0.3
CD2 B:TYR136 4.9 35.4 1.0
CG1 B:ILE133 4.9 44.6 1.0
CG B:MET225 4.9 43.5 0.7
N B:ILE133 4.9 36.9 1.0
CD1 B:ILE140 4.9 33.0 1.0
CG B:MET225 4.9 46.3 0.3

Chlorine binding site 6 out of 8 in 7at5

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Chlorine binding site 6 out of 8 in the Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl405

b:85.5
occ:1.00
 CL2 B:RXE405 0.0 85.5 1.0
C07 B:RXE405 1.8 51.5 1.0
C02 B:RXE405 2.7 62.2 1.0
C06 B:RXE405 2.8 54.8 1.0
CL1 B:RXE405 3.1 76.3 1.0
CE B:MET225 3.5 52.4 0.3
CD1 B:LEU128 3.6 64.9 1.0
CD2 B:LEU128 3.7 72.1 1.0
SD B:MET225 3.7 41.0 0.3
C03 B:RXE405 4.0 55.4 1.0
C05 B:RXE405 4.1 50.0 1.0
CD2 B:TYR136 4.1 35.4 1.0
CG B:LEU128 4.2 56.0 1.0
CB B:TYR136 4.4 30.2 1.0
CA B:ILE133 4.5 37.5 1.0
CG1 B:ILE133 4.5 44.6 1.0
O B:ASP132 4.5 33.4 1.0
C04 B:RXE405 4.5 61.5 1.0
CD1 B:ILE164 4.7 37.5 1.0
CG B:TYR136 4.7 39.6 1.0
SD B:MET225 4.7 52.3 0.7
CD2 B:LEU124 4.8 59.9 1.0
N B:ILE133 4.8 36.9 1.0
C B:ASP132 4.8 33.5 1.0

Chlorine binding site 7 out of 8 in 7at5

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Chlorine binding site 7 out of 8 in the Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl406

b:42.5
occ:1.00
 CL1 B:42J406 0.0 42.5 1.0
C6 B:42J406 1.7 42.8 1.0
C7 B:42J406 2.7 33.2 1.0
C5 B:42J406 2.7 43.9 1.0
CL B:42J406 3.1 50.6 1.0
CB B:TYR39 3.6 29.9 1.0
CG2 B:VAL101 3.8 32.8 1.0
CD2 B:TYR39 3.9 29.0 1.0
C4 B:42J406 4.0 33.4 1.0
C2 B:42J406 4.0 43.9 1.0
CG B:TYR39 4.0 35.5 1.0
CG1 B:VAL67 4.1 32.0 1.0
CG2 B:VAL67 4.1 25.9 1.0
O B:GLN36 4.2 37.3 1.0
CD2 B:LEU41 4.4 29.4 1.0
C3 B:42J406 4.5 36.9 1.0
CB B:GLN36 4.6 40.3 1.0
CA B:GLN36 4.6 35.6 1.0
CB B:VAL67 4.7 29.2 1.0
CA B:TYR39 4.9 33.6 1.0
C B:GLN36 4.9 40.3 1.0
CE2 B:TYR39 5.0 32.8 1.0
O B:TYR39 5.0 33.3 1.0

Chlorine binding site 8 out of 8 in 7at5

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Chlorine binding site 8 out of 8 in the Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Structure of Protein Kinase CK2 Catalytic Subunit (CSNK2A1 Gene Product) in Complex with the Bivalent Inhibitor KN2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl406

b:50.6
occ:1.00
 CL B:42J406 0.0 50.6 1.0
C5 B:42J406 1.7 43.9 1.0
C4 B:42J406 2.7 33.4 1.0
C6 B:42J406 2.7 42.8 1.0
CL1 B:42J406 3.1 42.5 1.0
CB B:ALA110 3.4 26.1 1.0
CB B:ASP103 3.7 42.1 1.0
CD1 B:ILE69 3.8 27.6 1.0
CG1 B:VAL67 3.8 32.0 1.0
CA B:ASP103 3.8 46.9 1.0
CG1 B:ILE69 3.9 27.4 1.0
C3 B:42J406 4.0 36.9 1.0
C7 B:42J406 4.0 33.2 1.0
OD1 B:ASP103 4.2 50.9 1.0
CG B:ASP103 4.2 49.0 1.0
CG2 B:VAL101 4.2 32.8 1.0
N B:ASP103 4.3 50.4 1.0
C2 B:42J406 4.5 43.9 1.0
CD B:PRO104 4.9 51.2 1.0
C B:LYS102 4.9 41.0 1.0
CD2 B:LEU41 5.0 29.4 1.0
CA B:ALA110 5.0 27.6 1.0

Reference:

D.Lindenblatt, V.Applegate, A.Nickelsen, M.Klussmann, I.Neundorf, C.Gotz, J.Jose, K.Niefind. Molecular Plasticity of Crystalline CK2 Alpha ' Leads to KN2, A Bivalent Inhibitor of Protein Kinase CK2 with Extraordinary Selectivity J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
DOI: 10.1021/ACS.JMEDCHEM.1C00063
Page generated: Mon Jul 29 18:42:08 2024

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