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Chlorine in PDB 5omy: High-Salt Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA) in Complex with the Indenoindole-Type Inhibitor 4P

Enzymatic activity of High-Salt Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA) in Complex with the Indenoindole-Type Inhibitor 4P

All present enzymatic activity of High-Salt Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA) in Complex with the Indenoindole-Type Inhibitor 4P:
2.7.11.1;

Protein crystallography data

The structure of High-Salt Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA) in Complex with the Indenoindole-Type Inhibitor 4P, PDB code: 5omy was solved by J.Hochscherf, D.Lindenblatt, B.Witulski, R.Birus, D.Aichele, C.Marminon, Z.Bouaziz, M.Le Borgne, J.Jose, K.Niefind, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 63.78 / 1.95
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 72.698, 72.698, 132.887, 90.00, 90.00, 90.00
R / Rfree (%) 19.3 / 22.1

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 5 in 5omy

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Chlorine binding site 1 out of 5 in the High-Salt Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA) in Complex with the Indenoindole-Type Inhibitor 4P


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) in Complex with the Indenoindole-Type Inhibitor 4P within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:35.4
occ:1.00
 ND1 A:HIS148 3.0 28.5 1.0
O A:HOH608 3.1 39.8 1.0
O A:HOH517 3.2 32.1 1.0
N A:ALA315 3.2 36.2 1.0
CB A:ALA315 3.6 38.4 1.0
CG A:HIS148 3.9 32.4 1.0
CB A:THR314 3.9 42.1 1.0
CE1 A:HIS148 3.9 29.9 1.0
CB A:HIS148 3.9 32.2 1.0
CG2 A:VAL11 4.0 43.3 1.0
CA A:ALA315 4.0 37.6 1.0
CA A:THR314 4.0 43.0 1.0
C A:THR314 4.1 39.6 1.0
CE2 A:TYR12 4.3 39.0 1.0
CD2 A:TYR12 4.4 35.3 1.0
CB A:TYR211 4.7 31.5 1.0
OD1 A:ASP145 4.8 38.3 1.0
CG2 A:THR314 4.8 39.3 1.0
N A:ARG316 4.8 37.0 1.0
OG1 A:THR314 4.9 38.8 1.0
C A:ALA315 5.0 41.9 1.0
SD A:MET215 5.0 35.0 1.0

Chlorine binding site 2 out of 5 in 5omy

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Chlorine binding site 2 out of 5 in the High-Salt Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA) in Complex with the Indenoindole-Type Inhibitor 4P


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) in Complex with the Indenoindole-Type Inhibitor 4P within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:45.0
occ:1.00
 NH1 A:ARG155 3.2 31.3 1.0
N A:ASN189 3.3 46.0 1.0
O A:HOH540 3.4 43.9 1.0
CD1 A:TYR188 3.7 39.6 1.0
NH2 A:ARG155 3.7 33.3 1.0
O A:HOH585 3.8 41.6 1.0
CB A:ASN189 3.8 55.1 1.0
CZ A:ARG155 3.9 33.9 1.0
CA A:TYR188 4.0 42.4 1.0
CB A:TYR188 4.0 37.4 1.0
CG A:GLU180 4.1 39.2 1.0
C A:TYR188 4.1 43.5 1.0
CA A:ASN189 4.2 49.3 1.0
CG A:TYR188 4.4 35.6 1.0
OE1 A:GLU180 4.7 43.2 1.0
CE1 A:TYR188 4.7 37.8 1.0
O A:ASN189 4.8 38.8 1.0
CD A:GLU180 4.8 42.5 1.0
NH1 A:ARG80 4.9 47.0 1.0

Chlorine binding site 3 out of 5 in 5omy

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Chlorine binding site 3 out of 5 in the High-Salt Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA) in Complex with the Indenoindole-Type Inhibitor 4P


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) in Complex with the Indenoindole-Type Inhibitor 4P within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:63.5
occ:1.00
 NH1 A:ARG244 3.2 69.3 1.0
N A:HIS234 3.3 39.4 1.0
NZ A:LYS229 3.4 57.6 1.0
O A:PHE232 3.4 45.6 1.0
O A:HOH535 3.5 48.5 1.0
CD A:ARG244 3.7 57.8 1.0
CB A:ARG244 3.9 48.4 1.0
CG A:ARG244 4.0 51.7 1.0
O A:HOH611 4.0 47.3 1.0
CA A:PHE233 4.0 38.1 1.0
CB A:HIS234 4.1 49.8 1.0
CA A:HIS234 4.2 42.5 1.0
C A:PHE233 4.2 36.4 1.0
CZ A:ARG244 4.2 72.0 1.0
CE A:LYS229 4.4 60.6 1.0
NE A:ARG244 4.4 68.0 1.0
C A:PHE232 4.4 42.5 1.0
C A:HIS234 4.6 42.4 1.0
O A:HIS234 4.6 42.7 1.0
N A:PHE233 4.7 35.1 1.0
CA A:ARG244 4.9 49.2 1.0

Chlorine binding site 4 out of 5 in 5omy

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Chlorine binding site 4 out of 5 in the High-Salt Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA) in Complex with the Indenoindole-Type Inhibitor 4P


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) in Complex with the Indenoindole-Type Inhibitor 4P within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:48.0
occ:1.00
 N A:HIS160 3.3 36.7 1.0
CD A:PRO159 3.5 37.6 1.0
CB A:HIS160 3.6 43.4 1.0
CE A:LYS122 3.7 74.3 1.0
CD A:LYS122 3.8 69.8 1.0
N A:PRO159 3.8 37.1 1.0
NZ A:LYS122 3.8 76.7 1.0
CD A:LYS158 3.9 40.4 1.0
CB A:PRO159 3.9 39.5 1.0
CB A:LYS158 4.0 32.6 1.0
CG A:PRO159 4.0 39.0 1.0
CG A:LYS158 4.0 35.4 1.0
CA A:HIS160 4.1 41.0 1.0
C A:PRO159 4.2 37.8 1.0
CA A:PRO159 4.2 38.0 1.0
CE2 A:PHE197 4.2 39.2 1.0
C A:LYS158 4.4 37.2 1.0
CZ A:PHE197 4.5 37.9 1.0
O A:HOH610 4.5 61.5 1.0
CE A:LYS158 4.6 45.0 1.0
CG A:LYS122 4.6 64.3 1.0
CA A:LYS158 4.7 32.9 1.0
CG A:HIS160 4.8 53.7 1.0

Chlorine binding site 5 out of 5 in 5omy

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Chlorine binding site 5 out of 5 in the High-Salt Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA) in Complex with the Indenoindole-Type Inhibitor 4P


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) in Complex with the Indenoindole-Type Inhibitor 4P within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:54.7
occ:1.00
 N A:GLU187 3.2 45.9 1.0
O A:HOH612 3.8 63.0 1.0
O A:GLU187 3.9 38.9 1.0
CB A:GLU187 3.9 45.1 1.0
CG A:GLN186 4.0 38.5 1.0
CA A:GLU187 4.0 42.1 1.0
CA A:GLN186 4.0 42.7 1.0
C A:GLN186 4.1 43.3 1.0
C A:GLU187 4.4 41.9 1.0
CG A:GLU187 4.5 50.2 1.0
CB A:GLN186 4.6 39.9 1.0
OE2 A:GLU187 4.8 65.0 1.0
O A:GLY185 4.8 46.8 1.0
CD A:GLN186 4.9 40.6 1.0

Reference:

J.Hochscherf, D.Lindenblatt, B.Witulski, R.Birus, D.Aichele, C.Marminon, Z.Bouaziz, M.Le Borgne, J.Jose, K.Niefind. Unexpected Binding Mode of A Potent Indeno[1,2-B]Indole-Type Inhibitor of Protein Kinase CK2 Revealed By Complex Structures with the Catalytic Subunit CK2 Alpha and Its Paralog CK2 Alpha '. Pharmaceuticals (Basel) V. 10 2017.
ISSN: ESSN 1424-8247
PubMed: 29236079
DOI: 10.3390/PH10040098
Page generated: Fri Jul 26 14:35:06 2024

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