Atomistry » Chlorine » PDB 5ofs-5on9 » 5omy
Atomistry »
  Chlorine »
    PDB 5ofs-5on9 »
      5omy »

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

Go back to Chlorine Binding Sites List in 5omy
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

Go back to Chlorine Binding Sites List in 5omy
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

Go back to Chlorine Binding Sites List in 5omy
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

Go back to Chlorine Binding Sites List in 5omy
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

Go back to Chlorine Binding Sites List in 5omy
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

Last articles

Cl in 3USE
Cl in 3UT9
Cl in 3USS
Cl in 3USR
Cl in 3USP
Cl in 3USQ
Cl in 3URY
Cl in 3USB
Cl in 3UR4
Cl in 3UQY
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy