Chlorine in PDB 3bqc: High pH-Value Crystal Structure of Emodin in Complex with the Catalytic Subunit of Protein Kinase CK2

All present enzymatic activity of High pH-Value Crystal Structure of Emodin in Complex with the Catalytic Subunit of Protein Kinase CK2:
2.7.11.1;

The structure of High pH-Value Crystal Structure of Emodin in Complex with the Catalytic Subunit of Protein Kinase CK2, PDB code: 3bqc was solved by K.Niefind, J.Raaf, O.-G.Issinger, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.26 / 1.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.870, 45.740, 63.500, 90.00, 111.78, 90.00
R / Rfree (%)	13 / 19.7

The binding sites of Chlorine atom in the High pH-Value Crystal Structure of Emodin in Complex with the Catalytic Subunit of Protein Kinase CK2 (pdb code 3bqc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the High pH-Value Crystal Structure of Emodin in Complex with the Catalytic Subunit of Protein Kinase CK2, PDB code: 3bqc:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the High pH-Value Crystal Structure of Emodin in Complex with the Catalytic Subunit of Protein Kinase CK2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of High pH-Value Crystal Structure of Emodin in Complex with the Catalytic Subunit of Protein Kinase CK2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl336 b:51.5 occ:1.00 NH2 A:ARG80 3.2 27.5 1.0 NH2 A:ARG155 3.3 19.9 1.0 O A:HOH406 3.4 26.0 1.0 ND2 A:ASN189 3.8 39.1 1.0 CB A:ASN189 4.0 24.9 1.0 CZ A:ARG80 4.1 22.9 1.0 NH1 A:ARG80 4.1 23.5 1.0 CZ A:ARG155 4.2 19.9 1.0 NH1 A:ARG155 4.4 21.4 1.0 CG A:ASN189 4.5 30.6 1.0 CG1 A:VAL192 4.5 25.3 1.0 O A:HOH606 4.8 40.2 1.0

Chlorine binding site 2 out of 2 in the High pH-Value Crystal Structure of Emodin in Complex with the Catalytic Subunit of Protein Kinase CK2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of High pH-Value Crystal Structure of Emodin in Complex with the Catalytic Subunit of Protein Kinase CK2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl337 b:28.1 occ:1.00 O A:HOH462 2.8 19.8 1.0 ND1 A:HIS148 2.8 19.8 1.0 O A:HOH431 2.8 18.0 1.0 N A:ALA315 3.0 20.2 1.0 CB A:ALA315 3.6 21.0 1.0 CE1 A:HIS148 3.6 19.2 1.0 CB A:THR314 3.7 19.1 1.0 CG A:HIS148 3.7 20.7 1.0 CA A:THR314 3.8 19.6 1.0 CA A:ALA315 3.8 20.8 1.0 C A:THR314 3.9 18.4 1.0 CB A:HIS148 4.0 20.5 1.0 CG2 A:VAL11 4.3 18.8 1.0 CB A:TYR211 4.5 21.0 1.0 CG2 A:THR314 4.5 21.9 1.0 OG1 A:THR314 4.6 21.6 1.0 CE2 A:TYR12 4.7 16.9 1.0 N A:ARG316 4.8 20.5 1.0 NE2 A:HIS148 4.8 19.9 1.0 SD A:MET215 4.8 22.0 1.0 CG A:MET215 4.8 20.9 1.0 CD2 A:HIS148 4.8 19.1 1.0 OD1 A:ASP145 4.9 23.5 1.0 C A:ALA315 4.9 19.7 1.0 O A:HOH408 4.9 17.7 1.0 O A:HOH478 4.9 20.1 1.0

J.Raaf, K.Klopffleisch, O.-G.Issinger, K.Niefind. The Catalytic Subunit of Human Protein Kinase CK2 Structurally Deviates From Its Maize Homologue in Complex with the Nucleotide Competitive Inhibitor Emodin J.Mol.Biol. V. 377 1 2008.
ISSN: ISSN 0022-2836
PubMed: 18242640
DOI: 10.1016/J.JMB.2008.01.008