Chlorine in PDB 5cs6: Crystal Structure of CK2ALPHA with Compound 3 Bound

All present enzymatic activity of Crystal Structure of CK2ALPHA with Compound 3 Bound:
2.7.11.1;

The structure of Crystal Structure of CK2ALPHA with Compound 3 Bound, PDB code: 5cs6 was solved by P.Brear, C.De Fusco, K.H.Georgiou, D.Spring, M.Hyvonen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	167.94 / 1.88
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	64.500, 68.848, 335.872, 90.00, 90.00, 90.00
R / Rfree (%)	20.6 / 21.6

The binding sites of Chlorine atom in the Crystal Structure of CK2ALPHA with Compound 3 Bound (pdb code 5cs6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of CK2ALPHA with Compound 3 Bound, PDB code: 5cs6:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of CK2ALPHA with Compound 3 Bound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of CK2ALPHA with Compound 3 Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:59.4 occ:1.00 CL A:K82404 0.0 59.4 1.0 C4 A:K82404 1.7 49.9 1.0 C5 A:K82404 2.7 46.1 1.0 C3 A:K82404 2.7 46.7 1.0 O A:K82404 2.9 47.4 1.0 CB A:LEU265 3.7 39.6 1.0 O A:HOH535 4.0 54.1 1.0 C9 A:K82404 4.0 45.2 1.0 C6 A:K82404 4.0 44.9 1.0 C2 A:K82404 4.3 50.2 1.0 CD2 A:LEU265 4.3 42.7 1.0 O A:LEU265 4.4 42.2 1.0 C8 A:K82404 4.5 46.2 1.0 N A:LEU265 4.5 37.4 1.0 CA A:LEU265 4.6 38.8 1.0 CG A:LEU265 4.6 42.5 1.0 C A:LEU265 4.9 43.0 1.0 C1 A:K82404 5.0 56.0 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of CK2ALPHA with Compound 3 Bound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of CK2ALPHA with Compound 3 Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:63.3 occ:1.00 CL A:K82405 0.0 63.3 1.0 C4 A:K82405 1.7 58.5 1.0 C5 A:K82405 2.7 54.5 1.0 C3 A:K82405 2.7 59.3 1.0 O A:K82405 2.9 57.5 1.0 CE A:MET221 3.2 38.1 1.0 CG1 A:VAL162 3.8 37.9 1.0 CB A:VAL162 3.9 36.6 1.0 C9 A:K82405 4.0 61.8 1.0 C6 A:K82405 4.0 56.5 1.0 CE A:MET225 4.0 44.9 0.5 CA A:PRO159 4.1 29.7 1.0 C2 A:K82405 4.3 62.4 1.0 CB A:PRO159 4.3 32.1 1.0 CG2 A:VAL162 4.5 35.5 1.0 C8 A:K82405 4.5 60.6 1.0 O A:PRO159 4.5 32.2 1.0 CD1 A:ILE140 4.6 32.8 1.0 CD1 A:ILE164 4.6 47.1 1.0 SD A:MET225 4.7 42.2 0.5 CG A:PRO159 4.7 34.7 1.0 C A:PRO159 4.8 33.0 1.0 SD A:MET221 4.9 41.3 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of CK2ALPHA with Compound 3 Bound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of CK2ALPHA with Compound 3 Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl406 b:73.8 occ:1.00 CL A:K82406 0.0 73.8 1.0 C4 A:K82406 1.7 67.4 1.0 C5 A:K82406 2.7 65.2 1.0 C3 A:K82406 2.7 63.5 1.0 O A:K82406 2.9 65.5 1.0 C9 A:K82406 4.0 60.7 1.0 C6 A:K82406 4.0 63.8 1.0 CB A:HIS183 4.0 33.5 1.0 C2 A:K82406 4.3 68.0 1.0 C8 A:K82406 4.5 60.0 1.0 CG A:HIS183 4.5 36.1 1.0 O A:HOH556 4.6 39.0 1.0 ND1 A:HIS183 4.8 37.4 1.0 O A:PRO184 4.8 37.2 1.0 C1 A:K82406 5.0 67.5 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of CK2ALPHA with Compound 3 Bound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of CK2ALPHA with Compound 3 Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl407 b:64.9 occ:1.00 CL A:K82407 0.0 64.9 1.0 C4 A:K82407 1.7 64.6 1.0 C5 A:K82407 2.7 65.2 1.0 C3 A:K82407 2.7 64.0 1.0 O A:K82407 2.9 64.7 1.0 OD2 A:ASP299 3.9 46.9 1.0 CG A:PRO322 4.0 47.0 1.0 C9 A:K82407 4.0 65.4 1.0 C6 A:K82407 4.0 67.0 1.0 CB A:ASP299 4.0 36.6 1.0 CE1 A:HIS321 4.0 36.6 1.0 CB A:PRO322 4.0 43.3 1.0 CG A:ASP299 4.0 46.6 1.0 CA A:GLU296 4.1 37.9 1.0 C2 A:K82407 4.3 66.4 1.0 NE2 A:HIS321 4.4 36.4 1.0 C8 A:K82407 4.5 66.5 1.0 CD A:PRO322 4.5 42.0 1.0 CB A:GLU296 4.5 39.7 1.0 OD1 A:ASP299 4.7 49.4 1.0 N A:GLU296 4.8 36.8 1.0 CG A:GLU296 4.8 60.3 1.0 O A:GLU296 4.9 38.4 1.0 C A:K82407 4.9 68.5 1.0 O A:PRO295 4.9 39.3 1.0 ND1 A:HIS321 4.9 37.8 1.0 C1 A:K82407 5.0 68.7 1.0

P.Brear, C.De Fusco, K.Hadje Georgiou, N.J.Francis-Newton, C.J.Stubbs, H.F.Sore, A.R.Venkitaraman, C.Abell, D.R.Spring, M.Hyvonen. Specific Inhibition of CK2 Alpha From An Anchor Outside the Active Site. Chem Sci V. 7 6839 2016.
ISSN: ISSN 2041-6520
PubMed: 28451126
DOI: 10.1039/C6SC02335E