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

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

All present enzymatic activity of Low-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 Low-Salt Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA) in Complex with the Indenoindole-Type Inhibitor 4P, PDB code: 5oni 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) 57.04 / 2.00
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 128.453, 128.453, 124.106, 90.00, 90.00, 90.00
R / Rfree (%) 17.5 / 20.4

Other elements in 5oni:

The structure of Low-Salt Structure of Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA) in Complex with the Indenoindole-Type Inhibitor 4P also contains other interesting chemical elements:

Sodium (Na) 1 atom

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 2 in 5oni

Go back to Chlorine Binding Sites List in 5oni
Chlorine binding site 1 out of 2 in the Low-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 Low-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
B:Cl407

b:71.7
occ:1.00
 N B:ARG280 3.3 43.4 1.0
NH1 B:ARG280 3.5 47.3 1.0
CG B:ARG280 3.8 48.0 1.0
CB B:ARG280 3.8 47.6 1.0
CA B:LYS279 4.0 54.1 1.0
CD B:ARG280 4.1 45.2 1.0
C B:LYS279 4.1 51.6 1.0
CA B:ARG280 4.2 47.6 1.0
O B:ARG278 4.4 47.6 1.0
CZ B:ARG280 4.6 49.9 1.0
CB B:LYS279 4.7 54.0 1.0
CD B:LYS279 4.7 60.6 1.0
NE B:ARG280 4.8 50.3 1.0

Chlorine binding site 2 out of 2 in 5oni

Go back to Chlorine Binding Sites List in 5oni
Chlorine binding site 2 out of 2 in the Low-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 Low-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
B:Cl408

b:92.8
occ:1.00
 O B:HOH597 3.5 46.2 1.0
NH1 B:ARG244 3.6 73.5 1.0
NZ B:LYS229 3.6 65.3 1.0
CE B:LYS229 4.1 60.0 1.0
CZ B:ARG244 4.9 73.4 1.0
CB B:HIS234 5.0 49.2 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: Sat Dec 12 12:13:05 2020

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