Chlorine in PDB 5csh: Crystal Structure of CK2ALPHA with Compound 4 Bound

All present enzymatic activity of Crystal Structure of CK2ALPHA with Compound 4 Bound:
2.7.11.1;

The structure of Crystal Structure of CK2ALPHA with Compound 4 Bound, PDB code: 5csh 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)	83.50 / 1.59
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	64.296, 69.150, 334.009, 90.00, 90.00, 90.00
R / Rfree (%)	19.3 / 20.7

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

Chlorine binding site 1 out of 5 in the Crystal Structure of CK2ALPHA with Compound 4 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 4 Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:70.9 occ:1.00 CL A:54E401 0.0 70.9 1.0 C3 A:54E401 1.7 60.9 1.0 C2 A:54E401 2.7 53.7 1.0 C4 A:54E401 2.7 64.7 1.0 C7 A:54E401 3.0 69.6 1.0 CG1 A:VAL162 3.1 37.7 1.0 C12 A:54E401 3.3 72.7 1.0 CB A:VAL162 3.4 36.0 1.0 CE A:MET221 3.5 39.2 1.0 CD1 A:ILE140 3.6 40.1 1.0 CD1 A:ILE164 3.7 55.4 1.0 CG2 A:VAL162 3.9 35.6 1.0 C8 A:54E401 3.9 71.4 1.0 C5 A:54E401 4.0 63.9 1.0 C1 A:54E401 4.0 54.5 1.0 C11 A:54E401 4.2 74.0 1.0 C6 A:54E401 4.5 59.3 1.0 CG1 A:ILE140 4.5 35.0 1.0 CG1 A:ILE164 4.6 45.5 1.0 CD1 A:LEU171 4.6 38.3 1.0 C9 A:54E401 4.7 72.8 1.0 O A:VAL162 4.8 33.4 1.0 CA A:VAL162 4.8 30.1 1.0 C10 A:54E401 4.8 74.2 1.0

Chlorine binding site 2 out of 5 in the Crystal Structure of CK2ALPHA with Compound 4 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 4 Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:41.2 occ:1.00 CL A:54E402 0.0 41.2 1.0 C3 A:54E402 1.7 42.9 1.0 C2 A:54E402 2.7 44.3 1.0 C4 A:54E402 2.7 44.1 1.0 C7 A:54E402 3.1 45.8 1.0 C12 A:54E402 3.2 48.5 1.0 CG1 A:VAL67 3.8 40.5 1.0 CD2 A:LEU41 3.9 53.4 1.0 C1 A:54E402 4.0 45.1 1.0 C5 A:54E402 4.0 44.3 1.0 C8 A:54E402 4.2 46.6 1.0 CG2 A:VAL101 4.2 42.7 1.0 C11 A:54E402 4.3 47.0 1.0 CB A:TYR39 4.3 38.4 1.0 CG2 A:VAL67 4.4 40.7 1.0 C6 A:54E402 4.5 44.1 1.0 O A:GLN36 4.5 44.6 1.0 CB A:GLN36 4.6 45.7 1.0 CG A:LEU41 4.6 52.6 1.0 CB A:VAL67 4.6 40.0 1.0 CA A:GLN36 4.8 43.3 1.0 CD1 A:LEU41 4.9 53.0 1.0 O A:TYR39 4.9 50.2 1.0

Chlorine binding site 3 out of 5 in the Crystal Structure of CK2ALPHA with Compound 4 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 4 Bound within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl403 b:33.7 occ:0.50 CL B:54E403 0.0 33.7 0.5 C3 B:54E403 1.7 22.5 0.5 C5 B:54E403 1.9 45.8 0.5 C2 B:54E403 2.7 17.5 0.5 C4 B:54E403 2.7 22.1 0.5 C6 B:54E403 2.9 45.6 0.5 C12 B:54E403 2.9 22.8 0.5 C4 B:54E403 2.9 48.1 0.5 C8 B:54E403 3.0 53.5 0.5 CG1 B:VAL162 3.1 21.2 1.0 C7 B:54E403 3.1 20.8 0.5 C7 B:54E403 3.1 51.7 0.5 CE B:MET221 3.2 21.5 1.0 CB B:VAL162 3.2 20.3 1.0 CG2 B:VAL162 3.7 20.3 1.0 CD1 B:ILE140 3.7 18.0 1.0 C11 B:54E403 4.0 21.7 0.5 C1 B:54E403 4.0 17.3 0.5 C9 B:54E403 4.0 55.1 0.5 C5 B:54E403 4.0 21.2 0.5 CD1 B:ILE164 4.0 28.7 1.0 C12 B:54E403 4.1 54.0 0.5 C1 B:54E403 4.2 46.9 0.5 C3 B:54E403 4.2 47.5 0.5 C8 B:54E403 4.3 24.5 0.5 C6 B:54E403 4.5 20.2 0.5 CG1 B:ILE140 4.6 17.8 1.0 CA B:VAL162 4.6 15.9 1.0 O B:VAL162 4.7 18.4 1.0 CA B:PRO159 4.7 16.5 1.0 C2 B:54E403 4.7 47.6 0.5 CG1 B:ILE164 4.8 23.7 1.0 SD B:MET221 4.8 22.7 1.0 O B:PRO159 4.8 19.2 1.0 C10 B:54E403 4.8 54.8 0.5 CD1 B:LEU171 4.8 20.2 1.0 C11 B:54E403 4.9 54.5 0.5 C10 B:54E403 4.9 14.8 0.5

Chlorine binding site 4 out of 5 in the Crystal Structure of CK2ALPHA with Compound 4 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 4 Bound within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl403 b:45.5 occ:0.50 CL B:54E403 0.0 45.5 0.5 C3 B:54E403 1.7 47.5 0.5 C5 B:54E403 1.8 21.2 0.5 C6 B:54E403 2.4 20.2 0.5 C2 B:54E403 2.7 47.6 0.5 C4 B:54E403 2.7 48.1 0.5 C4 B:54E403 3.0 22.1 0.5 C7 B:54E403 3.2 51.7 0.5 C12 B:54E403 3.3 54.0 0.5 C7 B:54E403 3.5 20.8 0.5 C8 B:54E403 3.5 24.5 0.5 SD B:MET225 3.6 29.8 1.0 CD1 B:LEU128 3.6 47.5 1.0 CE B:MET225 3.7 29.6 1.0 C1 B:54E403 3.8 17.3 0.5 CD2 B:PHE121 3.8 54.4 1.0 CG B:PHE121 4.0 53.4 1.0 C1 B:54E403 4.0 46.9 0.5 C5 B:54E403 4.0 45.8 0.5 CB B:PHE121 4.0 52.5 1.0 C3 B:54E403 4.1 22.5 0.5 C8 B:54E403 4.2 53.5 0.5 C11 B:54E403 4.4 54.5 0.5 C2 B:54E403 4.4 17.5 0.5 O B:HOH745 4.4 55.2 1.0 CE2 B:PHE121 4.5 56.6 1.0 C6 B:54E403 4.5 45.6 0.5 C12 B:54E403 4.6 22.8 0.5 CD1 B:PHE121 4.7 55.9 1.0 C9 B:54E403 4.7 20.5 0.5 C B:54E403 4.9 18.6 0.5

Chlorine binding site 5 out of 5 in the Crystal Structure of CK2ALPHA with Compound 4 Bound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of CK2ALPHA with Compound 4 Bound within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl404 b:51.5 occ:1.00 CL B:54E404 0.0 51.5 1.0 C3 B:54E404 1.7 48.7 1.0 C2 B:54E404 2.7 47.2 1.0 C4 B:54E404 2.7 47.0 1.0 O B:HOH537 2.8 34.5 1.0 C7 B:54E404 3.1 49.4 1.0 C8 B:54E404 3.3 52.9 1.0 O B:HOH635 3.7 29.0 1.0 C1 B:54E404 4.0 48.2 1.0 C5 B:54E404 4.0 45.6 1.0 CB B:HIS183 4.1 18.4 1.0 C12 B:54E404 4.1 49.1 1.0 ND1 B:HIS183 4.4 22.9 1.0 CG B:HIS183 4.4 20.3 1.0 C9 B:54E404 4.4 53.9 1.0 C6 B:54E404 4.5 46.5 1.0 O B:PRO184 4.9 21.9 1.0 NE2 B:GLN186 5.0 35.7 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