Chlorine in PDB 6qy9: Human CSNK2A2 Bound to A Pyrrolo[2,3-D]Pyrimidinyl Inhibitor

All present enzymatic activity of Human CSNK2A2 Bound to A Pyrrolo[2,3-D]Pyrimidinyl Inhibitor:
2.7.11.1;

The structure of Human CSNK2A2 Bound to A Pyrrolo[2,3-D]Pyrimidinyl Inhibitor, PDB code: 6qy9 was solved by K.R.Abdul Azeez, F.J.Sorrell, T.Krojer, C.Bountra, A.M.Edwards, C.Arrowsmith, S.Knapp, J.M.Elkins, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.00 / 1.50
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	72.579, 59.460, 83.080, 90.00, 93.64, 90.00
R / Rfree (%)	12.5 / 16.5

The binding sites of Chlorine atom in the Human CSNK2A2 Bound to A Pyrrolo[2,3-D]Pyrimidinyl Inhibitor (pdb code 6qy9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human CSNK2A2 Bound to A Pyrrolo[2,3-D]Pyrimidinyl Inhibitor, PDB code: 6qy9:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human CSNK2A2 Bound to A Pyrrolo[2,3-D]Pyrimidinyl Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human CSNK2A2 Bound to A Pyrrolo[2,3-D]Pyrimidinyl Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:22.6 occ:1.00 O A:HOH728 2.9 20.8 1.0 NZ A:LYS69 3.2 21.9 1.0 CA A:ASP176 3.5 14.7 1.0 N A:ASP176 3.5 14.8 1.0 CD A:LYS69 3.6 20.5 1.0 CE A:LYS69 3.6 22.8 1.0 C11 A:JL2401 3.6 16.8 1.0 CB A:ASP176 3.7 16.7 1.0 C18 A:JL2401 3.7 18.7 1.0 C20 A:JL2401 3.8 27.9 1.0 CG A:ASP176 3.9 21.8 1.0 O A:HOH573 4.1 17.4 1.0 OD1 A:ASP176 4.2 20.8 1.0 C19 A:JL2401 4.3 22.6 1.0 C17 A:JL2401 4.4 20.9 1.0 CD1 A:ILE175 4.4 17.3 1.0 CE2 A:PHE114 4.5 18.0 1.0 OD2 A:ASP176 4.5 23.5 1.0 CB A:ILE175 4.5 14.4 1.0 N4 A:JL2401 4.5 15.9 1.0 C12 A:JL2401 4.6 15.7 1.0 C13 A:JL2401 4.6 17.3 1.0 CG A:LYS69 4.6 20.2 1.0 C A:ILE175 4.7 14.3 1.0 CG2 A:VAL54 4.7 27.6 1.0 CG1 A:ILE175 4.8 16.1 1.0 CZ A:PHE114 4.8 17.1 1.0 C A:ASP176 4.9 15.0 1.0 C21 A:JL2401 4.9 37.0 1.0 CD2 A:PHE114 5.0 16.6 1.0

Chlorine binding site 2 out of 2 in the Human CSNK2A2 Bound to A Pyrrolo[2,3-D]Pyrimidinyl Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human CSNK2A2 Bound to A Pyrrolo[2,3-D]Pyrimidinyl Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:40.6 occ:1.00 O A:HOH741 2.8 33.0 1.0 CE1 A:HIS322 3.5 13.9 1.0 CG A:PRO323 3.7 16.3 1.0 OD2 A:ASP300 3.7 18.7 1.0 CB A:PRO323 3.8 16.8 1.0 CG A:GLU297 3.8 20.2 1.0 NE2 A:HIS322 3.8 14.4 1.0 CB A:ASP300 3.9 13.7 1.0 CA A:GLU297 4.0 14.3 1.0 CG A:ASP300 4.0 17.2 1.0 CB A:GLU297 4.1 16.2 1.0 CD A:PRO323 4.2 13.6 1.0 O A:HOH760 4.3 41.8 1.0 ND1 A:HIS322 4.4 14.1 1.0 O A:GLU297 4.7 12.7 1.0 N A:GLU297 4.8 13.4 1.0 CD A:GLU297 4.8 25.7 1.0 C A:GLU297 4.9 13.4 1.0 CD2 A:HIS322 4.9 13.8 1.0 OD1 A:ASP300 4.9 22.8 1.0 OE1 A:GLU297 5.0 35.9 1.0 O A:PRO296 5.0 15.0 1.0

K.R.Abdul Azeez, J.M.Elkins. Human CSNK2A2 Bound to A Pyrrolo[2,3-D]Pyrimidinyl Inhibitor To Be Published.