Chlorine in PDB 4ib5: Structure of Human Protein Kinase CK2 Catalytic Subunit in Complex with A CK2BETA-Competitive Cyclic Peptide

All present enzymatic activity of Structure of Human Protein Kinase CK2 Catalytic Subunit in Complex with A CK2BETA-Competitive Cyclic Peptide:
2.7.11.1;

The structure of Structure of Human Protein Kinase CK2 Catalytic Subunit in Complex with A CK2BETA-Competitive Cyclic Peptide, PDB code: 4ib5 was solved by J.Raaf, B.Guerra, I.Neundorf, B.Bopp, O.-G.Issinger, J.Jose, M.Pietsch, K.Niefind, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.69 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	77.380, 105.420, 152.110, 90.00, 90.00, 90.00
R / Rfree (%)	17.7 / 21.8

The binding sites of Chlorine atom in the Structure of Human Protein Kinase CK2 Catalytic Subunit in Complex with A CK2BETA-Competitive Cyclic Peptide (pdb code 4ib5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Structure of Human Protein Kinase CK2 Catalytic Subunit in Complex with A CK2BETA-Competitive Cyclic Peptide, PDB code: 4ib5:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Structure of Human Protein Kinase CK2 Catalytic Subunit in Complex with A CK2BETA-Competitive Cyclic Peptide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Human Protein Kinase CK2 Catalytic Subunit in Complex with A CK2BETA-Competitive Cyclic Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl406 b:59.5 occ:1.00 O A:HOH541 2.7 31.6 1.0 ND1 A:HIS148 2.8 34.0 1.0 N A:ALA315 3.0 43.6 1.0 O A:HOH517 3.0 40.3 1.0 CB A:ALA315 3.5 33.1 1.0 CE1 A:HIS148 3.6 37.4 1.0 CB A:THR314 3.7 43.5 1.0 CG A:HIS148 3.8 38.5 1.0 CA A:ALA315 3.8 43.4 1.0 CA A:THR314 3.9 44.7 1.0 CG1 A:VAL11 3.9 39.3 1.0 C A:THR314 3.9 41.5 1.0 CB A:HIS148 4.1 35.9 1.0 CB A:TYR211 4.3 34.8 1.0 CG2 A:THR314 4.6 45.1 1.0 OG1 A:THR314 4.7 45.6 1.0 N A:ARG316 4.8 52.3 1.0 CG A:MET215 4.8 45.3 1.0 NE2 A:HIS148 4.8 38.3 1.0 SD A:MET215 4.8 43.5 1.0 O A:HOH543 4.9 38.6 1.0 C A:ALA315 4.9 49.2 1.0 CD2 A:HIS148 4.9 33.3 1.0 CE2 A:TYR12 4.9 41.4 1.0 CG A:TYR211 5.0 33.5 1.0

Chlorine binding site 2 out of 3 in the Structure of Human Protein Kinase CK2 Catalytic Subunit in Complex with A CK2BETA-Competitive Cyclic Peptide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Human Protein Kinase CK2 Catalytic Subunit in Complex with A CK2BETA-Competitive Cyclic Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl407 b:55.6 occ:1.00 O A:HOH528 2.8 45.3 1.0 O A:HOH621 3.2 42.1 1.0 NH1 A:ARG80 3.2 36.8 1.0 NH2 A:ARG155 3.2 24.2 1.0 CZ A:ARG155 4.1 26.1 1.0 CZ A:ARG80 4.2 37.0 1.0 CB A:ASN189 4.2 44.6 1.0 NH2 A:ARG80 4.2 32.2 1.0 NH1 A:ARG155 4.2 25.6 1.0 CG1 A:VAL192 4.5 34.9 1.0 ND2 A:ASN189 4.8 65.5 1.0 CG A:ASN189 4.8 51.8 1.0

Chlorine binding site 3 out of 3 in the Structure of Human Protein Kinase CK2 Catalytic Subunit in Complex with A CK2BETA-Competitive Cyclic Peptide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Human Protein Kinase CK2 Catalytic Subunit in Complex with A CK2BETA-Competitive Cyclic Peptide within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl404 b:58.3 occ:1.00 O C:HOH544 2.8 32.3 1.0 ND1 C:HIS148 2.9 33.4 1.0 N C:ALA315 2.9 40.2 1.0 O C:HOH520 3.0 39.3 1.0 CB C:ALA315 3.5 39.5 1.0 CB C:THR314 3.7 42.4 1.0 CE1 C:HIS148 3.7 30.0 1.0 CA C:THR314 3.8 42.6 1.0 CA C:ALA315 3.8 42.1 1.0 C C:THR314 3.8 48.0 1.0 CG C:HIS148 3.8 37.2 1.0 CB C:HIS148 4.0 39.0 1.0 CG2 C:VAL11 4.1 35.8 1.0 CB C:TYR211 4.5 33.1 1.0 CG2 C:THR314 4.5 36.4 1.0 OG1 C:THR314 4.6 38.7 1.0 CE2 C:TYR12 4.7 41.5 1.0 N C:ARG316 4.7 41.3 1.0 SD C:MET215 4.8 39.7 1.0 C C:ALA315 4.8 43.7 1.0 CG C:MET215 4.9 34.5 1.0 CD2 C:TYR12 4.9 38.1 1.0 O C:HOH514 4.9 38.2 1.0 NE2 C:HIS148 4.9 34.8 1.0 OD1 C:ASP145 4.9 46.2 1.0 CD2 C:HIS148 4.9 34.1 1.0

J.Raaf, B.Guerra, I.Neundorf, B.Bopp, O.G.Issinger, J.Jose, M.Pietsch, K.Niefind. First Structure of Protein Kinase CK2 Catalytic Subunit with An Effective CK2 Beta-Competitive Ligand Acs Chem.Biol. V. 8 901 2013.
ISSN: ISSN 1554-8929
PubMed: 23474121
DOI: 10.1021/CB3007133