Bromine in PDB 9et7: CDK2-Cyclin A in Complex with Fraglite 6

All present enzymatic activity of CDK2-Cyclin A in Complex with Fraglite 6:
2.7.11.22;

The structure of CDK2-Cyclin A in Complex with Fraglite 6, PDB code: 9et7 was solved by I.Hope, M.P.Martin, M.J.Waring, M.E.M.Noble, J.A.Endicott, N.J.Tatum, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	99.40 / 2.31
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	74.181, 133.725, 147.94, 90, 90, 90
R / Rfree (%)	23.9 / 27.1

The binding sites of Bromine atom in the CDK2-Cyclin A in Complex with Fraglite 6 (pdb code 9et7). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the CDK2-Cyclin A in Complex with Fraglite 6, PDB code: 9et7:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the CDK2-Cyclin A in Complex with Fraglite 6


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of CDK2-Cyclin A in Complex with Fraglite 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:47.4 occ:0.50 BR1 A:HGQ301 0.0 47.4 0.5 C3 A:HGQ301 1.9 36.4 0.5 C2 A:HGQ301 2.8 32.1 0.5 C4 A:HGQ301 2.8 34.0 0.5 O A:HOH483 2.9 55.4 1.0 CE A:LYS33 3.8 53.9 1.0 C5 A:HGQ301 4.1 30.1 0.5 C1 A:HGQ301 4.2 31.5 0.5 CD2 A:PHE80 4.4 30.1 1.0 CE2 A:PHE80 4.4 31.6 1.0 NZ A:LYS33 4.5 53.5 1.0 CG1 A:VAL18 4.5 37.6 1.0 N1 A:HGQ301 4.6 31.6 0.5 CG2 A:VAL18 4.7 34.0 1.0 CG A:PHE80 4.8 29.4 1.0 CZ A:PHE80 4.9 29.7 1.0

Bromine binding site 2 out of 4 in the CDK2-Cyclin A in Complex with Fraglite 6


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of CDK2-Cyclin A in Complex with Fraglite 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br302 b:71.3 occ:0.50 BR1 A:HGQ302 0.0 71.3 0.5 BR1 A:HGQ302 1.0 152.5 0.5 C3 A:HGQ302 1.9 74.5 0.5 C3 A:HGQ302 2.2 166.4 0.5 C4 A:HGQ302 2.7 165.1 0.5 C2 A:HGQ302 2.9 70.6 0.5 C4 A:HGQ302 2.9 79.5 0.5 OG A:SER239 3.1 29.3 1.0 C2 A:HGQ302 3.4 164.9 0.5 CD1 A:PHE240 3.8 28.6 1.0 C5 A:HGQ302 4.0 163.1 0.5 CZ A:PHE213 4.1 21.6 1.0 CE1 A:PHE240 4.1 30.3 1.0 C5 A:HGQ302 4.1 77.1 0.5 C1 A:HGQ302 4.2 74.2 0.5 N A:PHE240 4.2 21.7 1.0 CB A:SER239 4.3 26.4 1.0 C A:SER239 4.3 21.6 1.0 CB A:LYS237 4.4 35.1 1.0 O A:SER239 4.4 19.3 1.0 CA A:PHE240 4.5 23.7 1.0 C1 A:HGQ302 4.6 160.4 0.5 CG A:LYS237 4.6 38.6 1.0 N1 A:HGQ302 4.6 76.3 0.5 N1 A:HGQ302 4.8 161.2 0.5 CA A:SER239 4.9 25.0 1.0 CE1 A:PHE213 4.9 21.7 1.0 CG A:PHE240 5.0 26.9 1.0 CE2 A:PHE213 5.0 23.0 1.0

Bromine binding site 3 out of 4 in the CDK2-Cyclin A in Complex with Fraglite 6


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of CDK2-Cyclin A in Complex with Fraglite 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br302 b:152.5 occ:0.50 BR1 A:HGQ302 0.0 152.5 0.5 BR1 A:HGQ302 1.0 71.3 0.5 C3 A:HGQ302 1.8 74.5 0.5 C3 A:HGQ302 1.9 166.4 0.5 C4 A:HGQ302 2.3 79.5 0.5 C2 A:HGQ302 2.8 164.9 0.5 C4 A:HGQ302 2.9 165.1 0.5 C2 A:HGQ302 3.0 70.6 0.5 OG A:SER239 3.1 29.3 1.0 C5 A:HGQ302 3.6 77.1 0.5 CG A:LYS237 3.9 38.6 1.0 CB A:LYS237 3.9 35.1 1.0 CD1 A:PHE240 4.1 28.6 1.0 C5 A:HGQ302 4.1 163.1 0.5 C1 A:HGQ302 4.2 160.4 0.5 CE1 A:PHE240 4.2 30.3 1.0 C1 A:HGQ302 4.2 74.2 0.5 N1 A:HGQ302 4.4 76.3 0.5 CB A:SER239 4.4 26.4 1.0 N1 A:HGQ302 4.6 161.2 0.5 N A:PHE240 4.7 21.7 1.0 NZ A:LYS237 4.8 61.5 1.0 C A:SER239 4.8 21.6 1.0 CZ A:PHE213 4.9 21.6 1.0 CD A:LYS237 4.9 47.0 1.0

Bromine binding site 4 out of 4 in the CDK2-Cyclin A in Complex with Fraglite 6


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of CDK2-Cyclin A in Complex with Fraglite 6 within 5.0Å range: probe atom residue distance (Å) B Occ C:Br301 b:50.7 occ:0.50 BR1 C:HGQ301 0.0 50.7 0.5 C3 C:HGQ301 1.9 40.5 0.5 C4 C:HGQ301 2.8 36.5 0.5 C2 C:HGQ301 2.9 38.3 0.5 O C:HOH448 2.9 43.7 1.0 C5 C:HGQ301 4.1 34.2 0.5 C1 C:HGQ301 4.2 34.0 0.5 NZ C:LYS33 4.4 54.7 1.0 CE C:LYS33 4.4 57.0 1.0 CD2 C:PHE80 4.5 32.2 1.0 N1 C:HGQ301 4.6 33.9 0.5 CG1 C:VAL18 4.7 44.4 1.0 CD1 C:LEU134 4.7 34.3 1.0 CE2 C:PHE80 4.7 30.1 1.0 CG C:PHE80 4.8 31.6 1.0 CD C:LYS33 5.0 47.9 1.0

I.Hope, M.P.Martin, M.J.Waring, M.E.M.Noble, J.A.Endicott, N.J.Tatum. Crystallographic Fragment Screening of CDK2-Cyclin A: Fraglites Map Sites of Protein-Protein Interaction To Be Published.