Chlorine in PDB 7l1x: Structure of Human CK2 Alpha Kinase (Catalytic Subunit) with the Inhibitor 108600.

All present enzymatic activity of Structure of Human CK2 Alpha Kinase (Catalytic Subunit) with the Inhibitor 108600.:
2.7.11.1;

The structure of Structure of Human CK2 Alpha Kinase (Catalytic Subunit) with the Inhibitor 108600., PDB code: 7l1x was solved by O.Rechkoblit, A.K.Aggarwal, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.88 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.348, 45.981, 63.683, 90, 111.84, 90
R / Rfree (%)	17.3 / 22.1

The binding sites of Chlorine atom in the Structure of Human CK2 Alpha Kinase (Catalytic Subunit) with the Inhibitor 108600. (pdb code 7l1x). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of Human CK2 Alpha Kinase (Catalytic Subunit) with the Inhibitor 108600., PDB code: 7l1x:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Human CK2 Alpha Kinase (Catalytic Subunit) with the Inhibitor 108600.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Human CK2 Alpha Kinase (Catalytic Subunit) with the Inhibitor 108600. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl406 b:66.6 occ:0.00 CL2 A:ON6406 0.0 66.6 0.0 C21 A:ON6406 1.8 62.5 0.0 O5 A:ON6406 2.6 48.9 0.7 C22 A:ON6406 2.8 62.2 0.0 H9 A:ON6406 2.9 62.2 0.0 C20 A:ON6406 2.9 51.4 0.0 O A:HOH647 3.2 50.5 1.0 S1 A:ON6406 3.4 46.6 0.7 H11 A:ON6406 3.4 46.0 0.7 C16 A:ON6406 3.4 45.8 0.7 O6 A:ON6406 3.8 43.6 0.7 C17 A:ON6406 4.1 61.8 0.0 C19 A:ON6406 4.2 55.6 0.0 H10 A:ON6406 4.5 46.0 0.7 HH22 A:ARG43 4.5 54.7 0.5 C18 A:ON6406 4.6 60.4 0.0 C4 A:ON6406 4.8 47.2 1.0 H14 A:ON6406 4.9 45.8 1.0 HD21 A:LEU45 4.9 41.5 1.0 H7 A:ON6406 4.9 61.8 0.0 NH2 A:ARG43 5.0 54.7 0.5

Chlorine binding site 2 out of 2 in the Structure of Human CK2 Alpha Kinase (Catalytic Subunit) with the Inhibitor 108600.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Human CK2 Alpha Kinase (Catalytic Subunit) with the Inhibitor 108600. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl406 b:56.1 occ:0.00 CL1 A:ON6406 0.0 56.1 0.0 C19 A:ON6406 1.8 55.6 0.0 H10 A:ON6406 2.0 46.0 0.7 HD22 A:ASN118 2.4 41.5 1.0 C16 A:ON6406 2.7 45.8 0.7 C20 A:ON6406 2.7 51.4 0.0 C18 A:ON6406 2.8 60.4 0.0 HD21 A:ASN118 2.9 41.5 1.0 ND2 A:ASN118 2.9 41.0 1.0 H8 A:ON6406 3.0 60.4 0.0 H14 A:ON6406 3.1 45.8 1.0 H11 A:ON6406 3.3 46.0 0.7 HA A:ASP120 3.5 56.4 1.0 C5 A:ON6406 3.6 46.0 1.0 S1 A:ON6406 4.0 46.6 0.7 C4 A:ON6406 4.0 47.2 1.0 HB2 A:ASP120 4.1 60.9 1.0 C17 A:ON6406 4.1 61.8 0.0 HB3 A:ASN118 4.1 44.2 1.0 C21 A:ON6406 4.2 62.5 0.0 HE1 A:MET163 4.2 38.3 1.0 CG A:ASN118 4.2 42.5 1.0 CA A:ASP120 4.3 56.8 1.0 C6 A:ON6406 4.4 44.7 1.0 N A:ASP120 4.5 56.7 1.0 H2 A:ON6406 4.5 44.1 1.0 C22 A:ON6406 4.6 62.2 0.0 H A:ASP120 4.7 57.0 1.0 CB A:ASP120 4.7 60.6 1.0 CB A:ASN118 4.7 44.2 1.0 HD2 A:HIS160 4.8 51.6 1.0 O5 A:ON6406 4.8 48.9 0.7 H A:PHE121 4.9 47.4 1.0 O A:HOH658 4.9 47.4 1.0 C A:THR119 5.0 57.9 1.0 H7 A:ON6406 5.0 61.8 0.0 CE A:MET163 5.0 38.1 1.0

K.Sato, A.A.Padgaonkar, S.J.Baker, S.C.Cosenza, O.Rechkoblit, V.Subbaiah, J.Domingo-Domenech, A.Bartkowski, E.R.Port, A.K.Aggarwal, R.Reddy, H.Y.Irie, E.P.Reddy. Simultaneous CK2/Tnik/DYRK1 Inhibition By 108600 Suppresses Triple Negative Breast Cancer Stem Cells and Chemotherapy-Resistant Disease Nat Commun 2021.
ISSN: ESSN 2041-1723
DOI: 10.1038/S41467-021-24878-Z