Chlorine in PDB 5orh: The Crystal Structure of CK2ALPHA in Complex with Compound 2

All present enzymatic activity of The Crystal Structure of CK2ALPHA in Complex with Compound 2:
2.7.11.1;

The structure of The Crystal Structure of CK2ALPHA in Complex with Compound 2, PDB code: 5orh was solved by P.Brear, C.De Fusco, J.Iegre, M.Yoshida, S.Mitchell, M.Rossmann, L.Carro, H.Sore, M.Hyvonen, D.Spring, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	83.33 / 1.75
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	64.516, 67.968, 333.327, 90.00, 90.00, 90.00
R / Rfree (%)	20.8 / 22.7

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

Chlorine binding site 1 out of 4 in the The Crystal Structure of CK2ALPHA in Complex with Compound 2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Crystal Structure of CK2ALPHA in Complex with Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:58.1 occ:1.00 CL A:A4N401 0.0 58.1 1.0 C13 A:A4N401 1.7 56.6 1.0 C12 A:A4N401 2.7 56.1 1.0 C7 A:A4N401 2.7 53.6 1.0 C6 A:A4N401 3.1 51.0 1.0 C5 A:A4N401 3.4 48.3 1.0 CD2 A:LEU41 3.9 46.0 1.0 C1 A:A4N401 3.9 50.2 1.0 C10 A:A4N401 4.0 57.6 1.0 C8 A:A4N401 4.0 55.2 1.0 CG1 A:VAL67 4.0 36.4 1.0 CG2 A:VAL101 4.3 39.9 1.0 CG A:LEU41 4.4 43.5 1.0 C A:A4N401 4.4 50.3 1.0 C4 A:A4N401 4.4 45.7 1.0 C9 A:A4N401 4.5 56.9 1.0 CB A:TYR39 4.6 32.8 1.0 O A:GLN36 4.7 36.0 1.0 CG2 A:VAL67 4.7 36.7 1.0 CD1 A:LEU41 4.7 43.2 1.0 C2 A:A4N401 4.8 47.3 1.0 CB A:GLN36 4.8 34.4 1.0 O A:TYR39 4.8 38.2 1.0 CB A:VAL67 4.9 36.7 1.0

Chlorine binding site 2 out of 4 in the The Crystal Structure of CK2ALPHA in Complex with Compound 2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Crystal Structure of CK2ALPHA in Complex with Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:56.6 occ:1.00 CL A:A4N402 0.0 56.6 1.0 C13 A:A4N402 1.7 49.4 1.0 C12 A:A4N402 2.7 43.2 1.0 C7 A:A4N402 2.7 49.1 1.0 C6 A:A4N402 3.0 48.9 1.0 CG1 A:VAL162 3.4 32.3 1.0 C5 A:A4N402 3.4 48.6 1.0 CE A:MET221 3.4 32.6 1.0 CD1 A:ILE140 3.5 31.1 1.0 CB A:VAL162 3.7 32.7 1.0 C1 A:A4N402 3.7 49.6 1.0 CD1 A:ILE164 3.8 44.1 1.0 C8 A:A4N402 4.0 48.3 1.0 C10 A:A4N402 4.0 42.0 1.0 CG2 A:VAL162 4.2 32.6 1.0 C4 A:A4N402 4.3 47.7 1.0 C A:A4N402 4.3 47.8 1.0 C9 A:A4N402 4.5 46.2 1.0 C2 A:A4N402 4.5 49.0 1.0 CG1 A:ILE140 4.5 31.2 1.0 CG1 A:ILE164 4.7 37.7 1.0 CD1 A:LEU171 4.7 28.9 1.0 C3 A:A4N402 4.8 48.0 1.0 O A:VAL162 5.0 32.0 1.0

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The Crystal Structure of CK2ALPHA in Complex with Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:47.0 occ:1.00 CL B:A4N401 0.0 47.0 1.0 C13 B:A4N401 1.7 40.5 1.0 C12 B:A4N401 2.7 37.8 1.0 C7 B:A4N401 2.7 37.2 1.0 C6 B:A4N401 3.1 37.2 1.0 C5 B:A4N401 3.5 36.4 1.0 CD2 B:LEU41 3.8 34.5 1.0 C1 B:A4N401 3.9 37.6 1.0 CG1 B:VAL67 3.9 27.1 1.0 C10 B:A4N401 4.0 40.5 1.0 C8 B:A4N401 4.0 40.5 1.0 CG B:LEU41 4.3 33.2 1.0 C B:A4N401 4.3 36.1 1.0 C9 B:A4N401 4.5 40.8 1.0 C4 B:A4N401 4.5 36.0 1.0 CD1 B:LEU41 4.6 34.0 1.0 CG2 B:VAL67 4.7 27.1 1.0 CG2 B:VAL101 4.7 31.3 1.0 O B:GLN36 4.7 29.9 1.0 CB B:TYR39 4.8 26.9 1.0 CB B:VAL67 4.8 27.4 1.0 O B:TYR39 4.8 32.5 1.0 C2 B:A4N401 4.8 37.7 1.0

Chlorine binding site 4 out of 4 in the The Crystal Structure of CK2ALPHA in Complex with Compound 2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of The Crystal Structure of CK2ALPHA in Complex with Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:54.4 occ:1.00 CL B:A4N402 0.0 54.4 1.0 C13 B:A4N402 1.7 42.3 1.0 C12 B:A4N402 2.7 37.2 1.0 C7 B:A4N402 2.7 38.0 1.0 CE B:MET221 3.1 30.2 1.0 C6 B:A4N402 3.1 38.4 1.0 CG1 B:VAL162 3.1 26.2 1.0 CB B:VAL162 3.3 25.4 1.0 C5 B:A4N402 3.5 37.6 1.0 CD1 B:ILE140 3.6 25.1 1.0 CG2 B:VAL162 3.8 24.6 1.0 C1 B:A4N402 3.8 40.5 1.0 C10 B:A4N402 4.0 39.4 1.0 C8 B:A4N402 4.0 40.4 1.0 CD1 B:ILE164 4.0 34.5 1.0 C B:A4N402 4.3 40.1 1.0 C9 B:A4N402 4.5 40.3 1.0 C4 B:A4N402 4.5 36.4 1.0 CG1 B:ILE140 4.6 22.7 1.0 CA B:PRO159 4.6 20.3 1.0 CA B:VAL162 4.6 20.1 1.0 SD B:MET221 4.6 30.5 1.0 O B:VAL162 4.7 24.2 1.0 C2 B:A4N402 4.7 41.5 1.0 O B:PRO159 4.8 23.0 1.0 CG1 B:ILE164 4.8 29.2 1.0 CD1 B:LEU171 4.9 23.5 1.0 C B:VAL162 5.0 25.6 1.0 C3 B:A4N402 5.0 38.9 1.0

J.Iegre, P.Brear, C.De Fusco, M.Yoshida, S.L.Mitchell, M.Rossmann, L.Carro, H.F.Sore, M.Hyvonen, D.R.Spring. Second-Generation CK2 Alpha Inhibitors Targeting the Alpha D Pocket. Chem Sci V. 9 3041 2018.
ISSN: ISSN 2041-6520
PubMed: 29732088
DOI: 10.1039/C7SC05122K