Bromine in PDB 9esn: CDK2-Cyclin A in Complex with Fraglite 28

All present enzymatic activity of CDK2-Cyclin A in Complex with Fraglite 28:
2.7.11.22;

The structure of CDK2-Cyclin A in Complex with Fraglite 28, PDB code: 9esn 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)	99.58 / 2.39
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	74.176, 134.163, 147.945, 90, 90, 90
R / Rfree (%)	20.9 / 21.3

The binding sites of Bromine atom in the CDK2-Cyclin A in Complex with Fraglite 28 (pdb code 9esn). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 5 binding sites of Bromine where determined in the CDK2-Cyclin A in Complex with Fraglite 28, PDB code: 9esn:
Jump to Bromine binding site number: 1; 2; 3; 4; 5;

Bromine binding site 1 out of 5 in the CDK2-Cyclin A in Complex with Fraglite 28


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 28 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:108.8 occ:1.00 BR A:UUS301 0.0 108.8 1.0 C5 A:UUS301 1.9 100.8 1.0 C6 A:UUS301 2.8 91.3 1.0 C4 A:UUS301 2.9 85.8 1.0 O A:LEU83 3.3 52.9 1.0 N A:LEU83 3.6 45.5 1.0 CB A:ALA31 3.9 40.6 1.0 CD1 A:ILE10 4.0 55.5 1.0 CD1 A:PHE82 4.0 53.6 1.0 CD1 A:LEU134 4.1 45.9 1.0 C3 A:UUS301 4.1 76.0 1.0 C A:UUS301 4.2 86.9 1.0 CA A:PHE82 4.3 47.5 1.0 C A:LEU83 4.3 54.2 1.0 O A:GLU81 4.4 48.6 1.0 CE1 A:PHE82 4.4 53.5 1.0 CA A:LEU83 4.4 50.0 1.0 C A:PHE82 4.5 47.0 1.0 N A:UUS301 4.6 78.8 1.0 CG A:PHE82 4.7 56.3 1.0 CB A:LEU83 4.7 46.4 1.0 CB A:PHE82 5.0 52.2 1.0

Bromine binding site 2 out of 5 in the CDK2-Cyclin A in Complex with Fraglite 28


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 28 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br701 b:82.1 occ:1.00 BR B:UUS701 0.0 82.1 1.0 C5 B:UUS701 1.9 99.2 1.0 C6 B:UUS701 2.9 107.6 1.0 C4 B:UUS701 2.9 82.8 1.0 O B:HOH909 3.5 64.2 1.0 CD B:GLN254 3.8 54.0 1.0 CG B:GLN254 3.8 51.5 1.0 OE1 B:GLN254 3.9 55.6 1.0 CD2 B:TRP217 4.0 41.4 1.0 CG B:TRP217 4.0 44.5 1.0 CB B:TRP217 4.0 45.4 1.0 CE3 B:TRP217 4.1 42.7 1.0 C3 B:UUS701 4.1 81.6 1.0 C B:UUS701 4.2 98.2 1.0 CD1 B:LEU214 4.2 52.3 1.0 CB B:GLN254 4.3 55.6 1.0 NE2 B:GLN254 4.3 55.6 1.0 CA B:LEU214 4.3 48.5 1.0 CG2 B:ILE213 4.5 51.4 1.0 O B:ILE213 4.5 50.4 1.0 N B:UUS701 4.7 90.3 1.0 CD1 B:TRP217 4.7 46.2 1.0 CE2 B:TRP217 4.7 44.7 1.0 N B:LEU214 4.8 46.2 1.0 CZ3 B:TRP217 4.8 48.9 1.0 CB B:LEU214 4.8 46.7 1.0 C B:ILE213 4.9 49.7 1.0

Bromine binding site 3 out of 5 in the CDK2-Cyclin A in Complex with Fraglite 28


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 28 within 5.0Å range: probe atom residue distance (Å) B Occ C:Br501 b:103.2 occ:1.00 BR C:UUS501 0.0 103.2 1.0 C5 C:UUS501 1.9 96.8 1.0 C6 C:UUS501 2.8 72.0 1.0 C4 C:UUS501 2.9 89.6 1.0 O C:HOH621 3.5 61.6 1.0 CG C:PHE80 3.6 44.3 1.0 CD2 C:PHE80 3.6 43.0 1.0 O C:HOH640 3.9 76.5 1.0 CB C:PHE80 3.9 41.2 1.0 CD1 C:PHE80 4.0 46.4 1.0 CE2 C:PHE80 4.1 44.7 1.0 C3 C:UUS501 4.1 87.5 1.0 C C:UUS501 4.2 74.7 1.0 CB C:ALA31 4.2 39.1 1.0 CE C:LYS33 4.3 58.9 1.0 CG1 C:VAL18 4.5 60.4 1.0 CE1 C:PHE80 4.5 46.2 1.0 CZ C:PHE80 4.5 46.9 1.0 N C:UUS501 4.6 87.1 1.0 NZ C:LYS33 4.8 62.7 1.0

Bromine binding site 4 out of 5 in the CDK2-Cyclin A in Complex with Fraglite 28


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 28 within 5.0Å range: probe atom residue distance (Å) B Occ C:Br502 b:178.4 occ:1.00 BR C:UUS502 0.0 178.4 1.0 C5 C:UUS502 1.9 136.6 1.0 C6 C:UUS502 2.8 134.6 1.0 C4 C:UUS502 2.8 119.1 1.0 CD1 C:TYR19 3.3 103.6 1.0 CD C:LYS6 3.3 99.7 1.0 CG C:LYS6 3.5 89.5 1.0 CE1 C:TYR19 3.7 109.7 1.0 O C:HOH633 3.7 69.6 1.0 CD1 C:LEU32 3.9 50.0 1.0 CG C:TYR19 4.0 87.8 1.0 C3 C:UUS502 4.1 123.1 1.0 C C:UUS502 4.2 133.3 1.0 CE1 C:TYR77 4.2 68.3 1.0 CB C:TYR19 4.5 66.7 1.0 CZ C:TYR19 4.6 104.6 1.0 N C:UUS502 4.6 131.8 1.0 CB C:LEU32 4.7 46.9 1.0 CD1 C:TYR77 4.8 63.0 1.0 CE C:LYS6 4.8 95.3 1.0 CD2 C:TYR19 4.9 90.7 1.0 CG C:LEU32 4.9 49.9 1.0 CB C:LYS6 5.0 74.8 1.0

Bromine binding site 5 out of 5 in the CDK2-Cyclin A in Complex with Fraglite 28


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of CDK2-Cyclin A in Complex with Fraglite 28 within 5.0Å range: probe atom residue distance (Å) B Occ D:Br701 b:85.8 occ:1.00 BR D:UUS701 0.0 85.8 1.0 C5 D:UUS701 1.9 86.0 1.0 C6 D:UUS701 2.8 87.2 1.0 C4 D:UUS701 2.8 83.7 1.0 CG D:GLN254 4.0 46.1 1.0 CD1 D:LEU214 4.1 48.6 1.0 CD D:GLN254 4.1 54.5 1.0 OE1 D:GLN254 4.1 57.5 1.0 CA D:LEU214 4.1 50.7 1.0 CB D:TRP217 4.1 54.5 1.0 CE3 D:TRP217 4.1 53.5 1.0 C3 D:UUS701 4.1 97.5 1.0 CD2 D:TRP217 4.1 55.3 1.0 CG D:TRP217 4.2 59.2 1.0 C D:UUS701 4.2 95.0 1.0 CG2 D:ILE213 4.2 55.0 1.0 CB D:GLN254 4.3 46.3 1.0 N D:LEU214 4.5 50.3 1.0 O D:ILE213 4.6 54.6 1.0 CB D:LEU214 4.6 48.4 1.0 N D:UUS701 4.6 106.1 1.0 NE2 D:GLN254 4.7 51.1 1.0 C D:ILE213 4.7 54.3 1.0 CZ3 D:TRP217 4.9 59.8 1.0 CA D:GLN254 4.9 48.8 1.0 CE2 D:TRP217 4.9 57.7 1.0 CD1 D:TRP217 4.9 58.5 1.0 O D:LEU214 5.0 57.2 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.