Bromine in PDB 1p5e: The Structure of Phospho-CDK2/Cyclin A in Complex with the Inhibitor 4,5,6,7-Tetrabromobenzotriazole (Tbs)

The structure of The Structure of Phospho-CDK2/Cyclin A in Complex with the Inhibitor 4,5,6,7-Tetrabromobenzotriazole (Tbs), PDB code: 1p5e was solved by E.De Moliner, N.R.Brown, L.N.Johnson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.97 / 2.22
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	73.536, 133.947, 148.424, 90.00, 90.00, 90.00
R / Rfree (%)	21.9 / 25.7

The binding sites of Bromine atom in the The Structure of Phospho-CDK2/Cyclin A in Complex with the Inhibitor 4,5,6,7-Tetrabromobenzotriazole (Tbs) (pdb code 1p5e). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 8 binding sites of Bromine where determined in the The Structure of Phospho-CDK2/Cyclin A in Complex with the Inhibitor 4,5,6,7-Tetrabromobenzotriazole (Tbs), PDB code: 1p5e:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in the The Structure of Phospho-CDK2/Cyclin A in Complex with the Inhibitor 4,5,6,7-Tetrabromobenzotriazole (Tbs)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of The Structure of Phospho-CDK2/Cyclin A in Complex with the Inhibitor 4,5,6,7-Tetrabromobenzotriazole (Tbs) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:65.6 occ:1.00 BR10 A:TBS301 0.0 65.6 1.0 C4 A:TBS301 1.9 59.2 1.0 C6 A:TBS301 2.8 59.0 1.0 C1 A:TBS301 2.8 56.1 1.0 O A:HOH325 3.0 34.5 1.0 O A:ILE10 3.2 33.2 1.0 N5 A:TBS301 3.3 59.0 1.0 BR11 A:TBS301 3.3 57.4 1.0 CD1 A:ILE10 3.8 30.3 1.0 C A:ILE10 3.8 33.2 1.0 CG1 A:ILE10 4.0 31.2 1.0 CB A:ILE10 4.1 32.3 1.0 C2 A:TBS301 4.1 54.2 1.0 C7 A:TBS301 4.1 58.6 1.0 N A:GLY11 4.4 33.9 1.0 CA A:GLY11 4.5 35.0 1.0 C3 A:TBS301 4.6 56.7 1.0 CA A:ILE10 4.6 32.5 1.0 N9 A:TBS301 4.6 59.2 1.0 CD2 A:LEU134 4.9 19.2 1.0 CG1 A:VAL18 4.9 32.2 1.0

Bromine binding site 2 out of 8 in the The Structure of Phospho-CDK2/Cyclin A in Complex with the Inhibitor 4,5,6,7-Tetrabromobenzotriazole (Tbs)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of The Structure of Phospho-CDK2/Cyclin A in Complex with the Inhibitor 4,5,6,7-Tetrabromobenzotriazole (Tbs) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:57.4 occ:1.00 BR11 A:TBS301 0.0 57.4 1.0 C1 A:TBS301 1.9 56.1 1.0 C2 A:TBS301 2.8 54.2 1.0 C4 A:TBS301 2.9 59.2 1.0 O A:LEU83 2.9 25.6 1.0 BR12 A:TBS301 3.1 40.2 1.0 BR10 A:TBS301 3.3 65.6 1.0 CD1 A:ILE10 3.5 30.3 1.0 N A:LEU83 3.8 24.4 1.0 C A:LEU83 3.8 25.5 1.0 C3 A:TBS301 4.0 56.7 1.0 CD1 A:LEU134 4.1 20.0 1.0 C6 A:TBS301 4.2 59.0 1.0 CA A:LEU83 4.2 25.0 1.0 O A:HOH325 4.2 34.5 1.0 CB A:LEU83 4.2 25.1 1.0 CD1 A:PHE82 4.3 24.5 1.0 CE1 A:PHE82 4.3 24.8 1.0 CB A:ALA31 4.5 23.8 1.0 C7 A:TBS301 4.6 58.6 1.0 CG1 A:ILE10 4.8 31.2 1.0 CD2 A:LEU134 4.8 19.2 1.0 C A:PHE82 4.9 24.2 1.0 N A:HIS84 5.0 26.1 1.0

Bromine binding site 3 out of 8 in the The Structure of Phospho-CDK2/Cyclin A in Complex with the Inhibitor 4,5,6,7-Tetrabromobenzotriazole (Tbs)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of The Structure of Phospho-CDK2/Cyclin A in Complex with the Inhibitor 4,5,6,7-Tetrabromobenzotriazole (Tbs) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:40.2 occ:1.00 BR12 A:TBS301 0.0 40.2 1.0 C2 A:TBS301 1.9 54.2 1.0 C1 A:TBS301 2.8 56.1 1.0 C3 A:TBS301 2.9 56.7 1.0 O A:GLU81 3.0 23.5 1.0 BR11 A:TBS301 3.1 57.4 1.0 BR13 A:TBS301 3.2 63.7 1.0 CB A:ALA31 3.5 23.8 1.0 CD1 A:LEU134 3.7 20.0 1.0 N A:LEU83 3.9 24.4 1.0 CG2 A:VAL64 4.0 21.3 1.0 CB A:PHE80 4.1 23.6 1.0 C4 A:TBS301 4.1 59.2 1.0 C A:GLU81 4.2 23.8 1.0 C7 A:TBS301 4.2 58.6 1.0 CD1 A:LEU83 4.3 25.4 1.0 CB A:LEU83 4.4 25.1 1.0 CA A:PHE82 4.4 24.0 1.0 CG A:LEU83 4.5 24.8 1.0 C A:PHE82 4.6 24.2 1.0 C6 A:TBS301 4.7 59.0 1.0 N A:PHE82 4.8 23.9 1.0 CA A:LEU83 4.8 25.0 1.0 CG A:PHE80 4.8 24.0 1.0 CA A:ALA31 4.9 24.4 1.0 O A:LEU83 5.0 25.6 1.0

Bromine binding site 4 out of 8 in the The Structure of Phospho-CDK2/Cyclin A in Complex with the Inhibitor 4,5,6,7-Tetrabromobenzotriazole (Tbs)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of The Structure of Phospho-CDK2/Cyclin A in Complex with the Inhibitor 4,5,6,7-Tetrabromobenzotriazole (Tbs) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:63.7 occ:1.00 BR13 A:TBS301 0.0 63.7 1.0 C3 A:TBS301 1.9 56.7 1.0 C2 A:TBS301 2.8 54.2 1.0 C7 A:TBS301 2.8 58.6 1.0 O A:HOH302 2.9 23.4 1.0 BR12 A:TBS301 3.2 40.2 1.0 CD2 A:PHE80 3.3 24.3 1.0 N8 A:TBS301 3.3 58.8 1.0 CG A:PHE80 3.4 24.0 1.0 CE2 A:PHE80 3.7 24.0 1.0 CB A:PHE80 3.8 23.6 1.0 CD1 A:PHE80 3.8 23.9 1.0 CG2 A:VAL64 4.0 21.3 1.0 C1 A:TBS301 4.0 56.1 1.0 O A:HOH399 4.0 47.2 1.0 CZ A:PHE80 4.1 23.0 1.0 C6 A:TBS301 4.1 59.0 1.0 CE1 A:PHE80 4.2 23.7 1.0 CD1 A:LEU134 4.5 20.0 1.0 C4 A:TBS301 4.6 59.2 1.0 CG1 A:VAL64 4.6 19.5 1.0 N9 A:TBS301 4.6 59.2 1.0 CB A:ALA31 4.8 23.8 1.0 CB A:ALA144 4.8 17.8 1.0 CB A:VAL64 4.9 19.4 1.0

Bromine binding site 5 out of 8 in the The Structure of Phospho-CDK2/Cyclin A in Complex with the Inhibitor 4,5,6,7-Tetrabromobenzotriazole (Tbs)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of The Structure of Phospho-CDK2/Cyclin A in Complex with the Inhibitor 4,5,6,7-Tetrabromobenzotriazole (Tbs) within 5.0Å range: probe atom residue distance (Å) B Occ C:Br302 b:78.1 occ:1.00 BR10 C:TBS302 0.0 78.1 1.0 C4 C:TBS302 1.9 72.1 1.0 C6 C:TBS302 2.8 72.2 1.0 C1 C:TBS302 2.9 69.0 1.0 O C:HOH338 3.0 47.0 1.0 N5 C:TBS302 3.2 72.6 1.0 BR11 C:TBS302 3.4 69.9 1.0 O C:ILE10 3.8 47.0 1.0 C7 C:TBS302 4.1 71.5 1.0 C2 C:TBS302 4.2 66.7 1.0 CD1 C:ILE10 4.3 43.3 1.0 CB C:ILE10 4.4 45.3 1.0 CG1 C:ILE10 4.5 44.9 1.0 CD2 C:LEU134 4.5 29.9 1.0 N9 C:TBS302 4.6 73.1 1.0 C C:ILE10 4.6 46.9 1.0 C3 C:TBS302 4.6 69.0 1.0 OD2 C:ASP86 5.0 39.1 1.0

Bromine binding site 6 out of 8 in the The Structure of Phospho-CDK2/Cyclin A in Complex with the Inhibitor 4,5,6,7-Tetrabromobenzotriazole (Tbs)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of The Structure of Phospho-CDK2/Cyclin A in Complex with the Inhibitor 4,5,6,7-Tetrabromobenzotriazole (Tbs) within 5.0Å range: probe atom residue distance (Å) B Occ C:Br302 b:69.9 occ:1.00 BR11 C:TBS302 0.0 69.9 1.0 C1 C:TBS302 1.9 69.0 1.0 C2 C:TBS302 2.8 66.7 1.0 O C:LEU83 2.9 35.2 1.0 C4 C:TBS302 2.9 72.1 1.0 BR12 C:TBS302 3.3 53.0 1.0 BR10 C:TBS302 3.4 78.1 1.0 N C:LEU83 3.7 32.5 1.0 C C:LEU83 3.7 34.9 1.0 CA C:LEU83 4.0 34.0 1.0 CD1 C:LEU134 4.1 31.5 1.0 C3 C:TBS302 4.1 69.0 1.0 CD1 C:ILE10 4.2 43.3 1.0 C6 C:TBS302 4.2 72.2 1.0 CB C:LEU83 4.2 34.0 1.0 CE1 C:PHE82 4.3 34.2 1.0 CD1 C:PHE82 4.3 33.3 1.0 CD2 C:LEU134 4.5 29.9 1.0 C7 C:TBS302 4.7 71.5 1.0 N C:HIS84 4.7 35.9 1.0 CG C:LEU134 4.8 30.4 1.0 C C:PHE82 4.8 31.5 1.0 CB C:ALA31 5.0 27.4 1.0

Bromine binding site 7 out of 8 in the The Structure of Phospho-CDK2/Cyclin A in Complex with the Inhibitor 4,5,6,7-Tetrabromobenzotriazole (Tbs)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of The Structure of Phospho-CDK2/Cyclin A in Complex with the Inhibitor 4,5,6,7-Tetrabromobenzotriazole (Tbs) within 5.0Å range: probe atom residue distance (Å) B Occ C:Br302 b:53.0 occ:1.00 BR12 C:TBS302 0.0 53.0 1.0 C2 C:TBS302 1.9 66.7 1.0 C3 C:TBS302 2.8 69.0 1.0 C1 C:TBS302 2.9 69.0 1.0 O C:GLU81 3.0 27.0 1.0 BR13 C:TBS302 3.2 72.7 1.0 BR11 C:TBS302 3.3 69.9 1.0 CB C:ALA31 3.6 27.4 1.0 CD1 C:LEU134 3.6 31.5 1.0 N C:LEU83 4.0 32.5 1.0 CB C:PHE80 4.1 23.7 1.0 C7 C:TBS302 4.2 71.5 1.0 C C:GLU81 4.2 27.8 1.0 C4 C:TBS302 4.2 72.1 1.0 CG2 C:VAL64 4.2 27.6 1.0 CA C:PHE82 4.3 30.8 1.0 C C:PHE82 4.6 31.5 1.0 C6 C:TBS302 4.7 72.2 1.0 CD1 C:LEU83 4.7 34.6 1.0 N C:PHE82 4.7 29.3 1.0 CB C:LEU83 4.8 34.0 1.0 CG C:PHE80 4.8 22.4 1.0 CA C:LEU83 4.9 34.0 1.0 CA C:ALA31 5.0 27.5 1.0 CG C:LEU83 5.0 33.9 1.0

Bromine binding site 8 out of 8 in the The Structure of Phospho-CDK2/Cyclin A in Complex with the Inhibitor 4,5,6,7-Tetrabromobenzotriazole (Tbs)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of The Structure of Phospho-CDK2/Cyclin A in Complex with the Inhibitor 4,5,6,7-Tetrabromobenzotriazole (Tbs) within 5.0Å range: probe atom residue distance (Å) B Occ C:Br302 b:72.7 occ:1.00 BR13 C:TBS302 0.0 72.7 1.0 C3 C:TBS302 1.9 69.0 1.0 C2 C:TBS302 2.8 66.7 1.0 C7 C:TBS302 2.8 71.5 1.0 O C:HOH303 3.0 24.9 1.0 BR12 C:TBS302 3.2 53.0 1.0 CD2 C:PHE80 3.2 21.7 1.0 N8 C:TBS302 3.3 72.2 1.0 CG C:PHE80 3.4 22.4 1.0 O C:HOH305 3.6 37.9 1.0 CB C:PHE80 3.7 23.7 1.0 CE2 C:PHE80 3.8 20.7 1.0 CD1 C:PHE80 4.1 21.6 1.0 C1 C:TBS302 4.1 69.0 1.0 C6 C:TBS302 4.2 72.2 1.0 CZ C:PHE80 4.4 20.4 1.0 CB C:ALA31 4.4 27.4 1.0 CE1 C:PHE80 4.5 20.9 1.0 CG2 C:VAL64 4.6 27.6 1.0 C4 C:TBS302 4.6 72.1 1.0 N9 C:TBS302 4.7 73.1 1.0 CG1 C:VAL18 4.7 45.2 1.0 CD1 C:LEU134 4.8 31.5 1.0 CD C:LYS33 4.9 30.6 1.0

E.De Moliner, N.R.Brown, L.N.Johnson. Alternative Binding Modes of An Inhibitor to Two Different Kinases Eur.J.Biochem. V. 270 1 2003.
ISSN: ISSN 0014-2956
PubMed: 12869192
DOI: 10.1046/J.1432-1033.2003.03697.X