Bromine in PDB 9et2: CDK2-Cyclin A in Complex with Fraglite 11

All present enzymatic activity of CDK2-Cyclin A in Complex with Fraglite 11:
2.7.11.22;

The structure of CDK2-Cyclin A in Complex with Fraglite 11, PDB code: 9et2 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)	98.77 / 2.37
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	73.839, 132.986, 146.871, 90, 90, 90
R / Rfree (%)	22.9 / 23.1

The binding sites of Bromine atom in the CDK2-Cyclin A in Complex with Fraglite 11 (pdb code 9et2). 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 11, PDB code: 9et2:
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 11


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 11 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:59.8 occ:0.50 BR1 A:IJX301 0.0 59.8 0.5 C6 A:IJX301 1.9 39.6 0.5 C5 A:IJX301 2.8 38.0 0.5 C7 A:IJX301 2.9 35.1 0.5 OG A:SER239 3.5 21.2 1.0 CD1 A:PHE240 3.9 24.9 1.0 CE A:LYS237 3.9 47.2 1.0 CE1 A:PHE240 4.0 25.2 1.0 C4 A:IJX301 4.1 37.0 0.5 C8 A:IJX301 4.2 32.8 0.5 CD A:LYS237 4.2 39.1 1.0 CZ A:PHE213 4.3 14.8 1.0 O A:SER239 4.6 17.7 1.0 N A:PHE240 4.6 18.3 1.0 C A:SER239 4.7 18.5 1.0 C3 A:IJX301 4.7 33.9 0.5 CB A:SER239 4.7 20.0 1.0 CA A:PHE240 4.8 19.5 1.0 CB A:LYS237 4.8 29.0 1.0 CE2 A:PHE213 4.9 15.8 1.0

Bromine binding site 2 out of 5 in the CDK2-Cyclin A in Complex with Fraglite 11


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 11 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br302 b:131.5 occ:1.00 BR1 A:IJX302 0.0 131.5 1.0 C6 A:IJX302 1.9 132.3 1.0 C7 A:IJX302 2.9 107.6 1.0 C5 A:IJX302 2.9 108.5 1.0 O A:HOH466 3.8 52.5 1.0 C8 A:IJX302 4.2 95.6 1.0 C4 A:IJX302 4.2 95.3 1.0 CD2 A:PHE80 4.2 17.2 1.0 CG A:PHE80 4.3 18.2 1.0 CE2 A:PHE80 4.4 19.2 1.0 CE A:LYS33 4.4 43.5 1.0 CD1 A:PHE80 4.5 19.2 1.0 NZ A:LYS33 4.6 42.5 1.0 CD1 A:LEU134 4.6 22.3 1.0 CZ A:PHE80 4.6 19.0 1.0 C3 A:IJX302 4.7 107.2 1.0 CE1 A:PHE80 4.7 18.5 1.0 CB A:PHE80 4.8 17.2 1.0

Bromine binding site 3 out of 5 in the CDK2-Cyclin A in Complex with Fraglite 11


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 11 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br501 b:74.8 occ:0.50 BR1 B:IJX501 0.0 74.8 0.5 C6 B:IJX501 1.9 63.1 0.5 BR1 B:IJX501 2.8 65.4 0.5 C5 B:IJX501 2.8 60.6 0.5 C7 B:IJX501 2.8 59.6 0.5 C7 B:IJX501 3.9 69.6 0.5 C6 B:IJX501 3.9 70.4 0.5 O B:HOH646 4.0 31.5 1.0 C4 B:IJX501 4.1 57.4 0.5 C8 B:IJX501 4.1 54.4 0.5 CB B:LEU214 4.3 21.0 1.0 CB B:GLN254 4.3 28.0 1.0 CD2 B:LEU253 4.3 20.2 1.0 O B:MET210 4.4 35.6 1.0 CG B:LEU253 4.4 21.4 1.0 CD1 B:LEU214 4.5 20.4 1.0 CA B:LEU214 4.5 24.1 1.0 N B:GLN254 4.5 28.7 1.0 CB B:LEU253 4.6 20.1 1.0 CA B:GLN254 4.6 27.1 1.0 C3 B:IJX501 4.7 57.4 0.5 N B:LEU214 4.7 22.7 1.0 CG2 B:ILE213 4.8 22.7 1.0 CG B:LEU214 5.0 23.0 1.0

Bromine binding site 4 out of 5 in the CDK2-Cyclin A in Complex with Fraglite 11


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 11 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br501 b:65.4 occ:0.50 BR1 B:IJX501 0.0 65.4 0.5 C6 B:IJX501 1.9 70.4 0.5 BR1 B:IJX501 2.8 74.8 0.5 C5 B:IJX501 2.8 72.1 0.5 C7 B:IJX501 2.9 69.6 0.5 OE1 B:GLN254 3.3 33.3 1.0 CD B:GLN254 3.5 30.5 1.0 CG B:GLN254 3.9 28.2 1.0 CB B:GLN254 4.0 28.0 1.0 NE2 B:GLN254 4.1 25.9 1.0 C4 B:IJX501 4.1 76.9 0.5 C8 B:IJX501 4.1 71.5 0.5 C6 B:IJX501 4.2 63.1 0.5 CD2 B:TRP217 4.3 23.9 1.0 CE3 B:TRP217 4.4 25.7 1.0 CD1 B:LEU214 4.4 20.4 1.0 CG B:TRP217 4.5 23.3 1.0 CB B:TRP217 4.5 23.2 1.0 CA B:LEU214 4.6 24.1 1.0 C3 B:IJX501 4.7 78.2 0.5 CG2 B:ILE213 4.8 22.7 1.0 C7 B:IJX501 4.8 59.6 0.5 CA B:GLN254 4.9 27.1 1.0 C5 B:IJX501 4.9 60.6 0.5 CB B:LEU214 5.0 21.0 1.0 CE2 B:TRP217 5.0 25.0 1.0 CZ3 B:TRP217 5.0 27.4 1.0

Bromine binding site 5 out of 5 in the CDK2-Cyclin A in Complex with Fraglite 11


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 11 within 5.0Å range: probe atom residue distance (Å) B Occ C:Br501 b:67.7 occ:1.00 BR1 C:IJX501 0.0 67.7 1.0 C6 C:IJX501 1.9 66.6 1.0 C5 C:IJX501 2.8 55.4 1.0 C7 C:IJX501 2.9 52.7 1.0 O C:HOH635 3.4 47.0 1.0 O C:HOH671 3.4 35.4 1.0 CD1 C:PHE80 3.5 19.8 1.0 CG C:PHE80 3.6 19.0 1.0 CE C:LYS33 3.7 35.6 1.0 CE1 C:PHE80 3.8 21.8 1.0 CB C:PHE80 4.1 18.3 1.0 CD2 C:PHE80 4.1 21.5 1.0 C4 C:IJX501 4.1 51.7 1.0 C8 C:IJX501 4.2 47.2 1.0 CZ C:PHE80 4.3 23.4 1.0 CB C:ALA31 4.3 18.8 1.0 NZ C:LYS33 4.3 34.5 1.0 CG1 C:VAL18 4.4 27.3 1.0 CE2 C:PHE80 4.5 23.9 1.0 C3 C:IJX501 4.7 52.5 1.0 CB C:LYS33 4.8 26.6 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.