Bromine in PDB 8qqb: Crystal Structure of Protein Kinase CK2 Catalytic Subunit in Complex with A Dibromo Dihydro Dibenzofuranone Derivative

The structure of Crystal Structure of Protein Kinase CK2 Catalytic Subunit in Complex with A Dibromo Dihydro Dibenzofuranone Derivative, PDB code: 8qqb was solved by C.Werner, K.Niefind, J.Jose, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	57.01 / 2.26
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	128.242, 128.242, 124.547, 90, 90, 90
R / Rfree (%)	20.1 / 23.9

The binding sites of Bromine atom in the Crystal Structure of Protein Kinase CK2 Catalytic Subunit in Complex with A Dibromo Dihydro Dibenzofuranone Derivative (pdb code 8qqb). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 8 binding sites of Bromine where determined in the Crystal Structure of Protein Kinase CK2 Catalytic Subunit in Complex with A Dibromo Dihydro Dibenzofuranone Derivative, PDB code: 8qqb:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in the Crystal Structure of Protein Kinase CK2 Catalytic Subunit in Complex with A Dibromo Dihydro Dibenzofuranone Derivative


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Protein Kinase CK2 Catalytic Subunit in Complex with A Dibromo Dihydro Dibenzofuranone Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Br402 b:84.9 occ:0.57 BR11 A:WJE402 0.0 84.9 0.6 BR11 A:WJE402 1.4 59.0 0.2 O13 A:WJE402 1.9 39.4 0.2 C10 A:WJE402 2.0 33.7 0.6 C10 A:WJE402 2.2 36.2 0.2 C12 A:WJE402 2.4 35.6 0.2 C12 A:WJE402 2.9 33.9 0.6 C09 A:WJE402 2.9 35.0 0.6 O13 A:WJE402 3.1 26.8 0.6 NZ A:LYS68 3.3 28.6 1.0 CD A:LYS68 3.4 31.0 1.0 OD1 A:ASP175 3.5 46.8 1.0 CG A:ASP175 3.5 60.5 1.0 C09 A:WJE402 3.6 36.5 0.2 OD2 A:ASP175 3.7 70.4 1.0 C14 A:WJE402 3.8 33.3 0.2 OG A:SER51 3.8 49.3 1.0 O A:HOH503 3.9 40.2 1.0 CE A:LYS68 3.9 34.5 1.0 CB A:ASP175 4.0 47.7 1.0 C14 A:WJE402 4.2 31.2 0.6 C08 A:WJE402 4.2 33.1 0.6 CA A:ASP175 4.3 24.2 1.0 CG2 A:VAL53 4.6 31.3 1.0 C08 A:WJE402 4.6 34.1 0.2 CG A:LYS68 4.6 30.0 1.0 C16 A:WJE402 4.7 34.3 0.2 C16 A:WJE402 4.8 33.2 0.6 N A:ASP175 4.9 23.7 1.0 BR15 A:WJE402 4.9 38.6 0.2

Bromine binding site 2 out of 8 in the Crystal Structure of Protein Kinase CK2 Catalytic Subunit in Complex with A Dibromo Dihydro Dibenzofuranone Derivative


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Protein Kinase CK2 Catalytic Subunit in Complex with A Dibromo Dihydro Dibenzofuranone Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Br402 b:59.0 occ:0.20 BR11 A:WJE402 0.0 59.0 0.2 BR11 A:WJE402 1.4 84.9 0.6 C10 A:WJE402 2.0 36.2 0.2 C10 A:WJE402 2.4 33.7 0.6 C09 A:WJE402 2.6 35.0 0.6 C12 A:WJE402 2.9 35.6 0.2 C09 A:WJE402 2.9 36.5 0.2 O13 A:WJE402 3.1 39.4 0.2 O A:HOH503 3.3 40.2 1.0 C12 A:WJE402 3.7 33.9 0.6 C08 A:WJE402 4.0 33.1 0.6 CG2 A:VAL53 4.0 31.3 1.0 OD2 A:ASP175 4.0 70.4 1.0 OG A:SER51 4.0 49.3 1.0 CG A:ASP175 4.2 60.5 1.0 C14 A:WJE402 4.2 33.3 0.2 C08 A:WJE402 4.2 34.1 0.2 O13 A:WJE402 4.3 26.8 0.6 CD A:LYS68 4.4 31.0 1.0 OD1 A:ASP175 4.5 46.8 1.0 CB A:ASP175 4.6 47.7 1.0 NZ A:LYS68 4.7 28.6 1.0 C14 A:WJE402 4.8 31.2 0.6 C16 A:WJE402 4.8 34.3 0.2 C16 A:WJE402 4.9 33.2 0.6 O07 A:WJE402 4.9 32.4 0.6 CE1 A:HIS160 5.0 67.1 1.0

Bromine binding site 3 out of 8 in the Crystal Structure of Protein Kinase CK2 Catalytic Subunit in Complex with A Dibromo Dihydro Dibenzofuranone Derivative


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of Protein Kinase CK2 Catalytic Subunit in Complex with A Dibromo Dihydro Dibenzofuranone Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Br402 b:73.4 occ:0.57 BR15 A:WJE402 0.0 73.4 0.6 BR15 A:WJE402 0.8 38.6 0.2 C14 A:WJE402 1.9 31.2 0.6 C14 A:WJE402 2.5 33.3 0.2 C16 A:WJE402 2.9 33.2 0.6 C12 A:WJE402 2.9 33.9 0.6 O13 A:WJE402 3.1 26.8 0.6 C04 A:WJE402 3.1 32.9 0.2 C16 A:WJE402 3.2 34.3 0.2 C05 A:WJE402 3.4 50.4 0.2 C05 A:WJE402 3.4 54.6 0.6 CZ A:PHE113 3.5 26.4 1.0 C04 A:WJE402 3.5 31.7 0.6 CE1 A:PHE113 3.5 25.9 1.0 CE2 A:PHE113 3.5 28.1 1.0 CD1 A:PHE113 3.6 27.1 1.0 CD2 A:PHE113 3.6 29.2 1.0 C12 A:WJE402 3.6 35.6 0.2 CG A:PHE113 3.6 28.8 1.0 CB A:ILE174 3.7 29.9 1.0 CG2 A:ILE95 3.8 23.9 1.0 CG1 A:ILE95 3.8 26.8 1.0 O A:HOH528 3.9 21.8 1.0 O13 A:WJE402 3.9 39.4 0.2 CG2 A:ILE174 3.9 26.6 1.0 N A:ASP175 4.1 23.7 1.0 C08 A:WJE402 4.2 33.1 0.6 C10 A:WJE402 4.2 33.7 0.6 CB A:ILE95 4.3 28.3 1.0 CA A:ILE174 4.3 23.8 1.0 C03 A:WJE402 4.4 33.0 0.2 CB A:PHE113 4.5 30.3 1.0 C08 A:WJE402 4.5 34.1 0.2 C09 A:WJE402 4.7 35.0 0.6 C A:ILE174 4.8 23.1 1.0 C06 A:WJE402 4.8 33.7 0.2 C06 A:WJE402 4.8 32.5 0.6 CD1 A:ILE95 4.8 28.4 1.0 C10 A:WJE402 4.9 36.2 0.2 CG1 A:ILE174 4.9 29.9 1.0 C03 A:WJE402 4.9 32.2 0.6

Bromine binding site 4 out of 8 in the Crystal Structure of Protein Kinase CK2 Catalytic Subunit in Complex with A Dibromo Dihydro Dibenzofuranone Derivative


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of Protein Kinase CK2 Catalytic Subunit in Complex with A Dibromo Dihydro Dibenzofuranone Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Br402 b:38.6 occ:0.20 BR15 A:WJE402 0.0 38.6 0.2 BR15 A:WJE402 0.8 73.4 0.6 C14 A:WJE402 1.4 31.2 0.6 C14 A:WJE402 1.9 33.3 0.2 C12 A:WJE402 2.1 33.9 0.6 O13 A:WJE402 2.3 26.8 0.6 C16 A:WJE402 2.6 33.2 0.6 C16 A:WJE402 2.9 34.3 0.2 C12 A:WJE402 2.9 35.6 0.2 O13 A:WJE402 3.1 39.4 0.2 C10 A:WJE402 3.4 33.7 0.6 C05 A:WJE402 3.4 50.4 0.2 O A:HOH528 3.5 21.8 1.0 C04 A:WJE402 3.5 32.9 0.2 C05 A:WJE402 3.5 54.6 0.6 N A:ASP175 3.6 23.7 1.0 CB A:ILE174 3.7 29.9 1.0 CE2 A:PHE113 3.7 28.1 1.0 CZ A:PHE113 3.7 26.4 1.0 C08 A:WJE402 3.7 33.1 0.6 C04 A:WJE402 3.9 31.7 0.6 CD2 A:PHE113 4.0 29.2 1.0 CE1 A:PHE113 4.0 25.9 1.0 C09 A:WJE402 4.1 35.0 0.6 CG2 A:ILE174 4.2 26.6 1.0 C08 A:WJE402 4.2 34.1 0.2 C10 A:WJE402 4.2 36.2 0.2 CD1 A:PHE113 4.2 27.1 1.0 CG A:PHE113 4.2 28.8 1.0 CA A:ILE174 4.3 23.8 1.0 CG2 A:ILE95 4.4 23.9 1.0 CA A:ASP175 4.4 24.2 1.0 C A:ILE174 4.5 23.1 1.0 CG1 A:ILE95 4.6 26.8 1.0 CD A:LYS68 4.6 31.0 1.0 CG1 A:ILE174 4.7 29.9 1.0 CD1 A:ILE174 4.7 28.4 1.0 C09 A:WJE402 4.7 36.5 0.2 NZ A:LYS68 4.7 28.6 1.0 C06 A:WJE402 4.8 32.5 0.6 C06 A:WJE402 4.8 33.7 0.2 O07 A:WJE402 4.9 32.4 0.6 C03 A:WJE402 4.9 33.0 0.2 BR11 A:WJE402 4.9 84.9 0.6 CB A:ILE95 5.0 28.3 1.0

Bromine binding site 5 out of 8 in the Crystal Structure of Protein Kinase CK2 Catalytic Subunit in Complex with A Dibromo Dihydro Dibenzofuranone Derivative


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Crystal Structure of Protein Kinase CK2 Catalytic Subunit in Complex with A Dibromo Dihydro Dibenzofuranone Derivative within 5.0Å range: probe atom residue distance (Å) B Occ B:Br402 b:80.4 occ:0.30 BR11 B:WJE402 0.0 80.4 0.3 O13 B:WJE402 1.5 45.0 0.5 BR11 B:WJE402 1.9 99.4 0.5 C10 B:WJE402 2.0 40.2 0.3 C12 B:WJE402 2.1 40.1 0.5 C10 B:WJE402 2.3 39.9 0.5 C12 B:WJE402 2.9 41.9 0.3 C09 B:WJE402 2.9 39.7 0.3 O13 B:WJE402 3.1 35.2 0.3 NZ B:LYS68 3.4 42.8 1.0 C14 B:WJE402 3.4 41.5 0.5 CG B:ASP175 3.5 67.4 1.0 OD1 B:ASP175 3.5 57.5 1.0 CD B:LYS68 3.5 39.3 1.0 C09 B:WJE402 3.6 41.5 0.5 OD2 B:ASP175 3.7 86.1 1.0 O B:HOH568 3.8 46.6 1.0 OG B:SER51 3.8 44.9 1.0 CB B:ASP175 3.9 48.5 1.0 CE B:LYS68 4.0 45.0 1.0 C14 B:WJE402 4.2 40.4 0.3 C08 B:WJE402 4.2 37.9 0.3 CA B:ASP175 4.2 44.4 1.0 BR15 B:WJE402 4.5 60.0 0.5 C16 B:WJE402 4.5 36.1 0.5 C08 B:WJE402 4.5 37.4 0.5 CG B:LYS68 4.7 32.6 1.0 C16 B:WJE402 4.8 35.5 0.3 N B:ASP175 4.8 33.2 1.0 CG2 B:VAL53 4.9 45.6 1.0

Bromine binding site 6 out of 8 in the Crystal Structure of Protein Kinase CK2 Catalytic Subunit in Complex with A Dibromo Dihydro Dibenzofuranone Derivative


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Crystal Structure of Protein Kinase CK2 Catalytic Subunit in Complex with A Dibromo Dihydro Dibenzofuranone Derivative within 5.0Å range: probe atom residue distance (Å) B Occ B:Br402 b:99.4 occ:0.47 BR11 B:WJE402 0.0 99.4 0.5 BR11 B:WJE402 1.9 80.4 0.3 C10 B:WJE402 2.0 39.9 0.5 C10 B:WJE402 2.7 40.2 0.3 C09 B:WJE402 2.8 39.7 0.3 C12 B:WJE402 2.9 40.1 0.5 C09 B:WJE402 2.9 41.5 0.5 O13 B:WJE402 3.1 45.0 0.5 O B:HOH568 3.8 46.6 1.0 OD2 B:ASP175 4.1 86.1 1.0 C12 B:WJE402 4.1 41.9 0.3 OG B:SER51 4.1 44.9 1.0 C08 B:WJE402 4.1 37.9 0.3 C14 B:WJE402 4.2 41.5 0.5 CG2 B:VAL53 4.2 45.6 1.0 C08 B:WJE402 4.2 37.4 0.5 CG B:ASP175 4.3 67.4 1.0 O13 B:WJE402 4.7 35.2 0.3 OD1 B:ASP175 4.7 57.5 1.0 C16 B:WJE402 4.8 36.1 0.5 CB B:ASP175 4.8 48.5 1.0 CD B:LYS68 4.8 39.3 1.0 O07 B:WJE402 5.0 34.6 0.3

Bromine binding site 7 out of 8 in the Crystal Structure of Protein Kinase CK2 Catalytic Subunit in Complex with A Dibromo Dihydro Dibenzofuranone Derivative


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Crystal Structure of Protein Kinase CK2 Catalytic Subunit in Complex with A Dibromo Dihydro Dibenzofuranone Derivative within 5.0Å range: probe atom residue distance (Å) B Occ B:Br402 b:54.8 occ:0.30 BR15 B:WJE402 0.0 54.8 0.3 BR15 B:WJE402 1.3 60.0 0.5 C14 B:WJE402 1.9 40.4 0.3 C04 B:WJE402 2.8 34.3 0.5 C14 B:WJE402 2.8 41.5 0.5 C16 B:WJE402 2.9 35.5 0.3 C12 B:WJE402 2.9 41.9 0.3 O13 B:WJE402 3.1 35.2 0.3 C16 B:WJE402 3.2 36.1 0.5 C05 B:WJE402 3.3 34.0 0.5 C05 B:WJE402 3.4 34.6 0.3 C04 B:WJE402 3.5 34.4 0.3 CD1 B:PHE113 3.6 32.4 1.0 CE1 B:PHE113 3.6 32.7 1.0 CG1 B:ILE95 3.6 28.6 1.0 CG B:PHE113 3.6 33.5 1.0 CB B:ILE174 3.7 32.1 1.0 CZ B:PHE113 3.7 34.1 1.0 CD2 B:PHE113 3.7 35.0 1.0 CE2 B:PHE113 3.8 35.3 1.0 CG2 B:ILE95 3.8 33.9 1.0 CG2 B:ILE174 3.8 33.6 1.0 C12 B:WJE402 4.0 40.1 0.5 O B:HOH546 4.0 25.2 1.0 C03 B:WJE402 4.1 31.7 0.5 CB B:ILE95 4.1 34.5 1.0 C08 B:WJE402 4.2 37.9 0.3 C10 B:WJE402 4.2 40.2 0.3 N B:ASP175 4.2 33.2 1.0 CA B:ILE174 4.3 31.4 1.0 O13 B:WJE402 4.3 45.0 0.5 CB B:PHE113 4.4 33.8 1.0 CD1 B:ILE95 4.5 31.8 1.0 C08 B:WJE402 4.7 37.4 0.5 C06 B:WJE402 4.7 36.0 0.5 C09 B:WJE402 4.7 39.7 0.3 C06 B:WJE402 4.8 36.2 0.3 CG1 B:ILE174 4.8 36.6 1.0 C B:ILE174 4.8 28.8 1.0 CD1 B:ILE174 4.9 34.1 1.0 C03 B:WJE402 4.9 35.5 0.3

Bromine binding site 8 out of 8 in the Crystal Structure of Protein Kinase CK2 Catalytic Subunit in Complex with A Dibromo Dihydro Dibenzofuranone Derivative


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Crystal Structure of Protein Kinase CK2 Catalytic Subunit in Complex with A Dibromo Dihydro Dibenzofuranone Derivative within 5.0Å range: probe atom residue distance (Å) B Occ B:Br402 b:60.0 occ:0.47 BR15 B:WJE402 0.0 60.0 0.5 C14 B:WJE402 1.3 40.4 0.3 BR15 B:WJE402 1.3 54.8 0.3 C12 B:WJE402 1.7 41.9 0.3 O13 B:WJE402 1.8 35.2 0.3 C14 B:WJE402 1.9 41.5 0.5 C16 B:WJE402 2.6 35.5 0.3 C16 B:WJE402 2.9 36.1 0.5 C12 B:WJE402 2.9 40.1 0.5 C10 B:WJE402 3.0 40.2 0.3 O13 B:WJE402 3.1 45.0 0.5 C05 B:WJE402 3.5 34.0 0.5 O B:HOH546 3.5 25.2 1.0 C04 B:WJE402 3.5 34.3 0.5 N B:ASP175 3.6 33.2 1.0 C08 B:WJE402 3.6 37.9 0.3 CB B:ILE174 3.7 32.1 1.0 C05 B:WJE402 3.7 34.6 0.3 C09 B:WJE402 3.8 39.7 0.3 CZ B:PHE113 3.9 34.1 1.0 CE2 B:PHE113 3.9 35.3 1.0 CE1 B:PHE113 4.2 32.7 1.0 CD2 B:PHE113 4.2 35.0 1.0 C08 B:WJE402 4.2 37.4 0.5 C10 B:WJE402 4.2 39.9 0.5 C04 B:WJE402 4.2 34.4 0.3 CG2 B:ILE174 4.3 33.6 1.0 CA B:ASP175 4.3 44.4 1.0 CA B:ILE174 4.3 31.4 1.0 CD B:LYS68 4.4 39.3 1.0 NZ B:LYS68 4.4 42.8 1.0 CD1 B:PHE113 4.4 32.4 1.0 CG B:PHE113 4.5 33.5 1.0 C B:ILE174 4.5 28.8 1.0 BR11 B:WJE402 4.5 80.4 0.3 CD1 B:ILE174 4.5 34.1 1.0 CG1 B:ILE174 4.6 36.6 1.0 CG2 B:ILE95 4.7 33.9 1.0 C09 B:WJE402 4.7 41.5 0.5 CE B:LYS68 4.8 45.0 1.0 C06 B:WJE402 4.8 36.0 0.5 O07 B:WJE402 4.8 34.6 0.3 CG1 B:ILE95 4.9 28.6 1.0 C06 B:WJE402 4.9 36.2 0.3 C03 B:WJE402 4.9 31.7 0.5

H.Rumler, C.Schmithals, C.Werner, A.Bollacke, D.Aichele, C.Goetz, K.Niefind, B.Wuensch, J.Jose. Discovery of 7,9-Dibromo Dihydrodibenzofuran As Potent and Highly Selective CK2 Inhibitor: Synthesis, Biological Evaluation and Structural Studies on E-/Z Isomers To Be Published.