Chlorine in PDB 5nqc: CK2ALPHA in Complex with NMR154

All present enzymatic activity of CK2ALPHA in Complex with NMR154:
2.7.11.1;

The structure of CK2ALPHA in Complex with NMR154, PDB code: 5nqc was solved by W.-G.Seetoh, C.J.Stubbs, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.88 / 2.00
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	71.477, 71.477, 126.266, 90.00, 90.00, 90.00
R / Rfree (%)	19.6 / 24.7

The binding sites of Chlorine atom in the CK2ALPHA in Complex with NMR154 (pdb code 5nqc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the CK2ALPHA in Complex with NMR154, PDB code: 5nqc:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the CK2ALPHA in Complex with NMR154


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of CK2ALPHA in Complex with NMR154 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:30.8 occ:1.00 CL1 A:1KP401 0.0 30.8 1.0 C4 A:1KP401 1.7 17.9 1.0 C3 A:1KP401 2.6 24.0 1.0 C5 A:1KP401 2.7 17.9 1.0 H1 A:1KP401 2.8 28.8 1.0 CD1 A:ILE95 3.3 9.8 1.0 CL A:1KP401 3.3 32.2 1.0 CB A:VAL116 3.7 24.6 1.0 CG1 A:VAL66 3.8 17.2 1.0 CG2 A:VAL116 3.9 20.3 1.0 C2 A:1KP401 3.9 29.8 1.0 C6 A:1KP401 4.0 28.3 1.0 CG1 A:VAL116 4.0 27.5 1.0 CG2 A:ILE174 4.1 8.6 1.0 CG1 A:ILE95 4.4 12.2 1.0 CB A:VAL66 4.4 15.9 1.0 C1 A:1KP401 4.5 33.8 1.0 CD1 A:ILE174 4.6 13.0 1.0 CG2 A:VAL66 4.7 11.0 1.0 CG A:MET163 4.7 13.0 1.0 H2 A:1KP401 4.8 35.8 1.0 CB A:ILE174 4.8 9.0 1.0 CD2 A:PHE113 4.9 13.1 1.0

Chlorine binding site 2 out of 5 in the CK2ALPHA in Complex with NMR154


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of CK2ALPHA in Complex with NMR154 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:32.2 occ:1.00 CL A:1KP401 0.0 32.2 1.0 C5 A:1KP401 1.7 17.9 1.0 C6 A:1KP401 2.6 28.3 1.0 C4 A:1KP401 2.7 17.9 1.0 O A:VAL116 3.1 16.6 1.0 CL1 A:1KP401 3.3 30.8 1.0 CB A:VAL116 3.4 24.6 1.0 CG1 A:VAL116 3.5 27.5 1.0 C A:VAL116 3.6 19.3 1.0 O A:ASN117 3.6 27.9 1.0 CG2 A:VAL66 3.8 11.0 1.0 C1 A:1KP401 3.9 33.8 1.0 C A:ASN117 4.0 22.5 1.0 C3 A:1KP401 4.0 24.0 1.0 CA A:VAL116 4.0 21.7 1.0 CG1 A:VAL66 4.1 17.2 1.0 O A:HOH632 4.2 23.4 1.0 CD1 A:LEU45 4.3 22.8 1.0 CA A:ASN118 4.3 25.0 1.0 N A:ASN118 4.3 23.7 1.0 N A:ASN117 4.4 19.1 1.0 N A:VAL116 4.4 15.0 1.0 CE A:MET163 4.4 19.5 1.0 C2 A:1KP401 4.5 29.8 1.0 CB A:VAL66 4.5 15.9 1.0 CG2 A:VAL116 4.6 20.3 1.0 CB A:ASN118 4.7 27.9 1.0 CA A:ASN117 4.8 21.6 1.0 CG A:MET163 4.8 13.0 1.0 OD1 A:ASN118 4.8 26.9 1.0 H1 A:1KP401 4.9 28.8 1.0

Chlorine binding site 3 out of 5 in the CK2ALPHA in Complex with NMR154


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of CK2ALPHA in Complex with NMR154 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:28.5 occ:1.00 CL1 A:1KP402 0.0 28.5 1.0 C4 A:1KP402 1.7 22.8 1.0 C3 A:1KP402 2.7 22.5 1.0 C5 A:1KP402 2.7 19.7 1.0 H1 A:1KP402 2.8 27.0 1.0 CL A:1KP402 3.1 23.5 1.0 CB A:ALA110 3.2 13.4 1.0 CD1 A:ILE69 3.8 21.4 1.0 C2 A:1KP402 4.0 30.3 1.0 C6 A:1KP402 4.0 20.5 1.0 CG1 A:VAL67 4.0 14.7 1.0 CG2 A:VAL101 4.1 19.3 1.0 CG1 A:ILE69 4.1 16.0 1.0 OD2 A:ASP103 4.2 33.9 1.0 CA A:ASP103 4.4 29.6 1.0 C1 A:1KP402 4.5 18.5 1.0 CB A:ASP103 4.5 34.0 1.0 CG A:ASP103 4.6 36.0 1.0 CA A:ALA110 4.7 17.8 1.0 N A:ASP103 4.7 24.5 1.0 H2 A:1KP402 4.8 36.3 1.0 CD A:PRO104 4.9 27.5 1.0 CG2 A:ILE69 4.9 21.7 1.0 CD2 A:LEU41 4.9 12.1 1.0 O A:LYS102 4.9 22.3 1.0 CD1 A:LEU41 5.0 15.7 1.0

Chlorine binding site 4 out of 5 in the CK2ALPHA in Complex with NMR154


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of CK2ALPHA in Complex with NMR154 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:23.5 occ:1.00 CL A:1KP402 0.0 23.5 1.0 C5 A:1KP402 1.7 19.7 1.0 C4 A:1KP402 2.6 22.8 1.0 C6 A:1KP402 2.7 20.5 1.0 CL1 A:1KP402 3.1 28.5 1.0 CG2 A:VAL101 3.6 19.3 1.0 CB A:TYR39 3.7 13.8 1.0 C3 A:1KP402 3.9 22.5 1.0 C1 A:1KP402 4.0 18.5 1.0 CG1 A:VAL67 4.1 14.7 1.0 CG2 A:VAL67 4.1 9.8 1.0 CG A:TYR39 4.2 12.4 1.0 CD1 A:TYR39 4.3 14.6 1.0 CD2 A:LEU41 4.3 12.1 1.0 O A:GLN36 4.4 14.9 1.0 C2 A:1KP402 4.4 30.3 1.0 CB A:GLN36 4.6 19.2 1.0 CB A:VAL67 4.7 12.2 1.0 CA A:GLN36 4.7 21.2 1.0 CG2 A:VAL112 4.7 8.7 1.0 H1 A:1KP402 4.8 27.0 1.0 O A:TYR39 4.8 9.9 1.0 CB A:VAL101 4.9 18.0 1.0 CA A:TYR39 4.9 12.9 1.0 CB A:ALA110 4.9 13.4 1.0 C A:TYR39 5.0 13.6 1.0

Chlorine binding site 5 out of 5 in the CK2ALPHA in Complex with NMR154


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of CK2ALPHA in Complex with NMR154 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:31.0 occ:1.00 NH1 A:ARG80 3.6 14.7 1.0 ND2 A:ASN189 3.8 37.7 1.0 NH2 A:ARG155 3.8 10.7 1.0 O A:HOH628 3.9 16.5 1.0 NH2 A:ARG80 3.9 22.0 1.0 CE A:LYS77 4.0 38.2 1.0 NZ A:LYS77 4.0 41.8 1.0 CB A:ASN189 4.1 20.4 1.0 CZ A:ARG80 4.2 18.1 1.0 CG A:ASN189 4.5 29.8 1.0 O A:HOH506 4.5 26.1 1.0 OE1 A:GLU180 4.8 49.5 1.0 CZ A:ARG155 4.8 18.1 1.0 NH1 A:ARG155 5.0 7.4 1.0

W.-G.Seetoh, C.J.Stubbs, C.Dickson, D.Matak-Vinkovic, C.Abell. Disrupting the CK2ALPHA-CK2BETA Protein-Protein Interaction Within the Protein Kinase CK2 Heterotetramer Using A Fragment-Based Approach To Be Published.