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Chlorine in PDB 6hbn: High-Salt Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA/CSKN2A1 Gene Product) in Complex with the Indenoindole-Type Inhibitor THN27

Enzymatic activity of High-Salt Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA/CSKN2A1 Gene Product) in Complex with the Indenoindole-Type Inhibitor THN27

All present enzymatic activity of High-Salt Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA/CSKN2A1 Gene Product) in Complex with the Indenoindole-Type Inhibitor THN27:
2.7.11.1;

Protein crystallography data

The structure of High-Salt Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA/CSKN2A1 Gene Product) in Complex with the Indenoindole-Type Inhibitor THN27, PDB code: 6hbn was solved by K.Niefind, J.Hochscherf, V.Dimper, B.Witulski, D.Lindenblatt, J.Jose, M.Leborgne, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 64.02 / 1.59
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 71.550, 71.620, 128.030, 90.00, 90.00, 90.00
R / Rfree (%) 18.7 / 21.7

Other elements in 6hbn:

The structure of High-Salt Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA/CSKN2A1 Gene Product) in Complex with the Indenoindole-Type Inhibitor THN27 also contains other interesting chemical elements:

Sodium (Na) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the High-Salt Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA/CSKN2A1 Gene Product) in Complex with the Indenoindole-Type Inhibitor THN27 (pdb code 6hbn). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 10 binding sites of Chlorine where determined in the High-Salt Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA/CSKN2A1 Gene Product) in Complex with the Indenoindole-Type Inhibitor THN27, PDB code: 6hbn:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 10 in 6hbn

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Chlorine binding site 1 out of 10 in the High-Salt Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA/CSKN2A1 Gene Product) in Complex with the Indenoindole-Type Inhibitor THN27


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of High-Salt Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA/CSKN2A1 Gene Product) in Complex with the Indenoindole-Type Inhibitor THN27 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:20.6
occ:1.00
 ND1 A:HIS148 3.0 15.2 1.0
O A:HOH641 3.1 21.1 1.0
O A:HOH769 3.2 24.2 1.0
N A:ALA315 3.2 20.2 1.0
CB A:ALA315 3.7 20.5 1.0
CG2 A:VAL11 3.9 24.1 0.7
CB A:THR314 3.9 21.0 1.0
CG A:HIS148 3.9 16.6 1.0
CB A:HIS148 3.9 16.1 1.0
CE1 A:HIS148 4.0 16.9 1.0
CA A:THR314 4.0 19.5 1.0
CA A:ALA315 4.1 20.2 1.0
C A:THR314 4.1 18.6 1.0
CE2 A:TYR12 4.3 20.4 1.0
CD2 A:TYR12 4.3 18.1 1.0
CG2 A:THR314 4.7 24.3 1.0
CB A:TYR211 4.7 17.1 1.0
CG1 A:VAL11 4.7 25.4 0.3
N A:ARG316 4.9 18.8 1.0
OG1 A:THR314 4.9 21.5 1.0
OD1 A:ASP145 5.0 21.6 1.0

Chlorine binding site 2 out of 10 in 6hbn

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Chlorine binding site 2 out of 10 in the High-Salt Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA/CSKN2A1 Gene Product) in Complex with the Indenoindole-Type Inhibitor THN27


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of High-Salt Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA/CSKN2A1 Gene Product) in Complex with the Indenoindole-Type Inhibitor THN27 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:26.4
occ:1.00
 O A:HOH516 3.0 38.6 1.0
O A:HOH797 3.1 43.6 1.0
NH1 A:ARG155 3.2 22.9 1.0
N A:ASN189 3.2 25.0 1.0
O A:HOH661 3.3 28.8 1.0
CB A:ASN189 3.5 33.1 1.0
O A:HOH703 3.6 34.0 1.0
CD1 A:TYR188 3.7 20.7 1.0
NH2 A:ARG155 3.8 21.2 1.0
O A:HOH793 3.9 46.3 1.0
CZ A:ARG155 3.9 22.4 1.0
CA A:TYR188 4.0 22.7 1.0
CA A:ASN189 4.0 27.6 1.0
C A:TYR188 4.1 25.4 1.0
CG A:GLU180 4.2 30.4 1.0
CB A:TYR188 4.2 21.8 1.0
CG A:TYR188 4.5 20.6 1.0
OE1 A:GLU180 4.5 28.8 1.0
CE1 A:TYR188 4.7 22.4 1.0
CD A:GLU180 4.8 27.1 1.0
NH1 A:ARG80 4.8 32.1 1.0
CG A:ASN189 4.9 40.5 1.0
O A:HOH796 4.9 53.3 1.0
O A:GLU187 5.0 29.3 1.0

Chlorine binding site 3 out of 10 in 6hbn

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Chlorine binding site 3 out of 10 in the High-Salt Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA/CSKN2A1 Gene Product) in Complex with the Indenoindole-Type Inhibitor THN27


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of High-Salt Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA/CSKN2A1 Gene Product) in Complex with the Indenoindole-Type Inhibitor THN27 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:38.6
occ:1.00
 N A:HIS234 3.1 23.0 1.0
NH1 A:ARG244 3.5 44.1 1.0
O A:PHE232 3.6 26.4 1.0
O A:HOH634 3.6 30.0 1.0
NZ A:LYS229 3.6 35.7 1.0
CB A:HIS234 3.8 29.7 1.0
CD A:ARG244 3.9 31.1 1.0
CA A:HIS234 3.9 25.8 1.0
CA A:PHE233 4.0 22.0 1.0
C A:PHE233 4.0 20.8 1.0
CB A:ARG244 4.0 22.7 1.0
O A:HOH792 4.1 39.3 1.0
CG A:ARG244 4.1 28.0 1.0
O A:HOH626 4.1 35.0 1.0
C A:HIS234 4.4 25.4 1.0
O A:HIS234 4.5 27.9 1.0
C A:PHE232 4.5 23.7 1.0
CZ A:ARG244 4.5 42.5 1.0
CE A:LYS229 4.5 33.7 1.0
NE A:ARG244 4.6 36.6 1.0
N A:PHE233 4.7 24.0 1.0
O A:HOH819 4.9 54.1 1.0

Chlorine binding site 4 out of 10 in 6hbn

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Chlorine binding site 4 out of 10 in the High-Salt Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA/CSKN2A1 Gene Product) in Complex with the Indenoindole-Type Inhibitor THN27


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of High-Salt Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA/CSKN2A1 Gene Product) in Complex with the Indenoindole-Type Inhibitor THN27 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:31.0
occ:1.00
 N A:HIS160 3.4 21.3 1.0
NZ A:LYS122 3.5 44.2 1.0
CD A:PRO159 3.5 23.6 1.0
CB A:HIS160 3.6 29.0 1.0
CE A:LYS122 3.7 43.6 1.0
CD A:LYS122 3.7 40.4 1.0
N A:PRO159 3.8 22.4 1.0
CB A:LYS158 3.8 20.3 1.0
CD A:LYS158 3.9 25.3 1.0
O A:HOH791 3.9 36.9 1.0
CG A:LYS158 3.9 23.2 1.0
CB A:PRO159 4.1 23.7 1.0
CG A:PRO159 4.1 24.4 1.0
CA A:HIS160 4.1 26.5 1.0
CA A:PRO159 4.3 23.0 1.0
CE2 A:PHE197 4.3 23.2 1.0
C A:PRO159 4.3 23.8 1.0
C A:LYS158 4.4 20.4 1.0
CZ A:PHE197 4.6 22.9 1.0
CG A:LYS122 4.7 38.4 1.0
CA A:LYS158 4.7 21.8 1.0
CE A:LYS158 4.8 29.1 1.0
CG A:HIS160 4.8 38.8 1.0

Chlorine binding site 5 out of 10 in 6hbn

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Chlorine binding site 5 out of 10 in the High-Salt Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA/CSKN2A1 Gene Product) in Complex with the Indenoindole-Type Inhibitor THN27


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of High-Salt Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA/CSKN2A1 Gene Product) in Complex with the Indenoindole-Type Inhibitor THN27 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:34.3
occ:1.00
 N A:GLU187 3.2 24.6 1.0
O A:HOH565 3.3 45.2 1.0
CG A:GLN186 3.9 27.0 1.0
CA A:GLN186 3.9 25.6 1.0
CB A:GLU187 4.0 29.4 1.0
C A:GLN186 4.1 24.4 1.0
CA A:GLU187 4.1 24.9 1.0
O A:GLU187 4.1 29.3 1.0
CG A:GLU187 4.5 32.0 1.0
CB A:GLN186 4.5 25.1 1.0
OE2 A:GLU187 4.6 46.2 1.0
C A:GLU187 4.6 26.9 1.0
O A:GLY185 4.6 30.3 1.0
CD A:GLN186 5.0 28.6 1.0

Chlorine binding site 6 out of 10 in 6hbn

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Chlorine binding site 6 out of 10 in the High-Salt Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA/CSKN2A1 Gene Product) in Complex with the Indenoindole-Type Inhibitor THN27


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of High-Salt Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA/CSKN2A1 Gene Product) in Complex with the Indenoindole-Type Inhibitor THN27 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:21.1
occ:1.00
 ND1 B:HIS148 3.0 15.7 1.0
O B:HOH574 3.2 20.1 1.0
N B:ALA315 3.2 21.0 1.0
O B:HOH772 3.3 25.1 1.0
CG2 B:VAL11 3.7 28.0 1.0
CB B:ALA315 3.7 20.8 1.0
CG B:HIS148 3.9 17.4 1.0
CB B:HIS148 3.9 17.7 1.0
CB B:THR314 3.9 22.8 1.0
CE1 B:HIS148 4.0 17.9 1.0
CA B:THR314 4.1 21.9 1.0
CA B:ALA315 4.1 20.6 1.0
C B:THR314 4.2 21.7 1.0
CE2 B:TYR12 4.2 19.3 1.0
CD2 B:TYR12 4.3 19.1 1.0
CB B:TYR211 4.7 20.5 1.0
CG2 B:THR314 4.8 26.4 1.0
CG1 B:VAL11 4.8 27.7 0.0
N B:ARG316 4.9 21.1 1.0
OD1 B:ASP145 4.9 24.1 1.0
OG1 B:THR314 4.9 22.5 1.0
CB B:VAL11 5.0 27.1 1.0

Chlorine binding site 7 out of 10 in 6hbn

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Chlorine binding site 7 out of 10 in the High-Salt Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA/CSKN2A1 Gene Product) in Complex with the Indenoindole-Type Inhibitor THN27


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of High-Salt Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA/CSKN2A1 Gene Product) in Complex with the Indenoindole-Type Inhibitor THN27 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl402

b:30.7
occ:1.00
 NH1 B:ARG155 3.3 25.6 1.0
N B:ASN189 3.3 31.3 1.0
O B:HOH636 3.3 33.8 1.0
CB B:ASN189 3.5 42.0 1.0
O B:HOH668 3.6 37.3 1.0
NH2 B:ARG155 3.7 25.1 1.0
CD1 B:TYR188 3.7 21.9 1.0
CZ B:ARG155 4.0 25.8 1.0
CA B:TYR188 4.0 27.0 1.0
CA B:ASN189 4.1 36.2 1.0
CG B:GLU180 4.1 36.0 1.0
C B:TYR188 4.2 29.7 1.0
CB B:TYR188 4.2 25.5 1.0
OE1 B:GLU180 4.4 37.9 1.0
CG B:TYR188 4.5 24.9 1.0
CE1 B:TYR188 4.7 22.5 1.0
CD B:GLU180 4.7 36.7 1.0
NH1 B:ARG80 4.7 38.6 1.0
CG B:ASN189 4.9 46.2 1.0
CB B:GLU180 5.0 27.8 1.0

Chlorine binding site 8 out of 10 in 6hbn

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Chlorine binding site 8 out of 10 in the High-Salt Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA/CSKN2A1 Gene Product) in Complex with the Indenoindole-Type Inhibitor THN27


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of High-Salt Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA/CSKN2A1 Gene Product) in Complex with the Indenoindole-Type Inhibitor THN27 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:39.5
occ:1.00
 N B:HIS234 3.1 25.0 1.0
O B:HOH645 3.4 29.5 1.0
O B:PHE232 3.5 24.9 1.0
NZ B:LYS229 3.6 33.1 1.0
NH1 B:ARG244 3.7 45.3 1.0
CB B:HIS234 3.8 25.6 1.0
O B:HOH791 3.8 53.2 1.0
CD B:ARG244 3.8 35.0 1.0
CA B:HIS234 3.9 22.9 1.0
CA B:PHE233 4.0 22.3 1.0
C B:PHE233 4.0 24.8 1.0
CB B:ARG244 4.0 27.4 1.0
O B:HOH632 4.1 35.1 1.0
O B:HOH801 4.1 34.2 1.0
CG B:ARG244 4.1 31.0 1.0
C B:HIS234 4.3 25.0 1.0
O B:HIS234 4.4 29.5 1.0
C B:PHE232 4.5 22.9 1.0
CE B:LYS229 4.6 34.0 1.0
CZ B:ARG244 4.6 44.4 1.0
N B:PHE233 4.7 22.5 1.0
NE B:ARG244 4.7 38.1 1.0

Chlorine binding site 9 out of 10 in 6hbn

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Chlorine binding site 9 out of 10 in the High-Salt Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA/CSKN2A1 Gene Product) in Complex with the Indenoindole-Type Inhibitor THN27


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of High-Salt Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA/CSKN2A1 Gene Product) in Complex with the Indenoindole-Type Inhibitor THN27 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:30.2
occ:1.00
 O B:HOH748 2.9 42.5 1.0
O B:HOH758 3.4 41.8 1.0
N B:HIS160 3.4 19.8 1.0
NZ B:LYS122 3.4 41.5 1.0
CD B:PRO159 3.5 21.6 1.0
CE B:LYS122 3.7 39.9 1.0
CB B:HIS160 3.7 27.1 1.0
CD B:LYS122 3.7 36.6 1.0
N B:PRO159 3.8 19.3 1.0
CB B:LYS158 3.8 21.5 1.0
CD B:LYS158 3.8 27.1 1.0
CG B:LYS158 3.9 24.0 1.0
CB B:PRO159 4.0 23.7 1.0
CG B:PRO159 4.1 25.5 1.0
CA B:HIS160 4.2 23.2 1.0
CE2 B:PHE197 4.2 23.9 1.0
CA B:PRO159 4.3 21.0 1.0
C B:PRO159 4.3 21.0 1.0
C B:LYS158 4.4 18.5 1.0
CZ B:PHE197 4.5 25.2 1.0
CG B:LYS122 4.7 32.8 1.0
CA B:LYS158 4.7 20.2 1.0
O B:HOH778 4.7 44.7 1.0
CE B:LYS158 4.8 28.4 1.0
CG B:HIS160 4.9 34.2 1.0
O B:HOH735 5.0 42.7 1.0
NZ B:LYS158 5.0 32.1 1.0

Chlorine binding site 10 out of 10 in 6hbn

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Chlorine binding site 10 out of 10 in the High-Salt Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA/CSKN2A1 Gene Product) in Complex with the Indenoindole-Type Inhibitor THN27


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of High-Salt Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA/CSKN2A1 Gene Product) in Complex with the Indenoindole-Type Inhibitor THN27 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl405

b:35.3
occ:1.00
 O B:HOH604 2.9 26.4 1.0
O B:HOH580 3.0 32.3 1.0
O B:HOH671 3.0 37.5 1.0
O B:HOH673 3.1 40.4 1.0
O B:HOH771 3.2 45.6 1.0
CZ3 B:TRP24 3.9 30.9 1.0
CE3 B:TRP24 4.0 28.1 1.0
CE2 B:TYR26 4.3 29.7 1.0
O B:TRP24 4.5 30.1 1.0
NE2 B:HIS183 4.5 26.4 1.0
CZ B:TYR26 4.7 31.4 1.0
OH B:TYR26 4.8 30.8 1.0
CD2 B:HIS183 4.8 26.4 1.0
CD2 B:TYR26 4.8 28.9 1.0
OD1 B:ASP25 4.8 37.4 1.0
O B:HOH537 4.9 44.6 1.0
CA B:ASP25 4.9 28.7 1.0

Reference:

D.Lindenblatt, A.Nickelsen, V.M.Applegate, J.Hochscherf, B.Witulski, Z.Bouaziz, C.Marminon, M.Bretner, M.Le Borgne, J.Jose, K.Niefind. Diacritic Binding of An Indenoindole Inhibitor By CK2 Alpha Paralogs Explored By A Reliable Path to Atomic Resolution CK2 Alpha ' Structures. Acs Omega V. 4 5471 2019.
ISSN: ESSN 2470-1343
PubMed: 31559376
DOI: 10.1021/ACSOMEGA.8B03415
Page generated: Sun Jul 28 00:44:58 2024

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