Bromine in PDB 9esu: CDK2-Cyclin A in Complex with Fraglite 20

All present enzymatic activity of CDK2-Cyclin A in Complex with Fraglite 20:
2.7.11.22;

The structure of CDK2-Cyclin A in Complex with Fraglite 20, PDB code: 9esu 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)	99.32 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	74.127, 133.735, 147.673, 90, 90, 90
R / Rfree (%)	21.4 / 21.6

The binding sites of Bromine atom in the CDK2-Cyclin A in Complex with Fraglite 20 (pdb code 9esu). 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 20, PDB code: 9esu:
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 20


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 20 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:181.8 occ:0.50 BR1 A:IJU301 0.0 181.8 0.5 BR1 A:IJU301 0.4 116.1 0.5 C5 A:IJU301 1.9 119.0 0.5 C5 A:IJU301 2.1 82.2 0.5 C4 A:IJU301 2.8 111.3 0.5 C6 A:IJU301 2.9 96.8 0.5 C4 A:IJU301 2.9 83.0 0.5 O A:HOH515 2.9 74.7 1.0 C6 A:IJU301 3.1 63.0 0.5 O A:HOH484 3.1 60.4 1.0 CE A:LYS33 3.4 70.6 1.0 CD2 A:PHE80 3.6 37.6 1.0 CE2 A:PHE80 3.7 42.3 1.0 CG A:PHE80 4.1 39.2 1.0 C7 A:IJU301 4.1 94.5 0.5 C3 A:IJU301 4.1 91.9 0.5 NZ A:LYS33 4.2 61.4 1.0 C3 A:IJU301 4.2 73.3 0.5 CZ A:PHE80 4.2 38.3 1.0 C7 A:IJU301 4.3 59.2 0.5 CD1 A:PHE80 4.6 37.4 1.0 CG1 A:VAL18 4.7 46.4 1.0 N1 A:IJU301 4.7 99.3 0.5 CE1 A:PHE80 4.7 38.3 1.0 CD A:LYS33 4.7 64.0 1.0 CB A:PHE80 4.7 39.5 1.0 CB A:LYS33 4.7 55.2 1.0 CG2 A:VAL18 4.8 46.5 1.0 N1 A:IJU301 4.8 64.0 0.5 CB A:ALA31 4.9 38.1 1.0

Bromine binding site 2 out of 5 in the CDK2-Cyclin A in Complex with Fraglite 20


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 20 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:116.1 occ:0.50 BR1 A:IJU301 0.0 116.1 0.5 BR1 A:IJU301 0.4 181.8 0.5 C5 A:IJU301 1.9 82.2 0.5 C5 A:IJU301 1.9 119.0 0.5 C4 A:IJU301 2.8 111.3 0.5 C6 A:IJU301 2.8 63.0 0.5 C4 A:IJU301 2.9 83.0 0.5 O A:HOH484 2.9 60.4 1.0 O A:HOH515 2.9 74.7 1.0 C6 A:IJU301 3.0 96.8 0.5 CD2 A:PHE80 3.6 37.6 1.0 CE A:LYS33 3.7 70.6 1.0 CE2 A:PHE80 3.7 42.3 1.0 CG A:PHE80 3.9 39.2 1.0 C3 A:IJU301 4.1 91.9 0.5 C7 A:IJU301 4.1 59.2 0.5 C3 A:IJU301 4.2 73.3 0.5 CZ A:PHE80 4.2 38.3 1.0 C7 A:IJU301 4.2 94.5 0.5 NZ A:LYS33 4.3 61.4 1.0 CD1 A:PHE80 4.4 37.4 1.0 CE1 A:PHE80 4.5 38.3 1.0 CB A:PHE80 4.6 39.5 1.0 N1 A:IJU301 4.6 64.0 0.5 N1 A:IJU301 4.7 99.3 0.5 CB A:ALA31 4.9 38.1 1.0 CG1 A:VAL18 5.0 46.4 1.0 C1 A:IJU301 5.0 58.3 0.5 CD A:LYS33 5.0 64.0 1.0

Bromine binding site 3 out of 5 in the CDK2-Cyclin A in Complex with Fraglite 20


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 20 within 5.0Å range: probe atom residue distance (Å) B Occ C:Br301 b:38.4 occ:0.12 BR1 C:IJU301 0.0 38.4 0.1 C7 C:IJU301 0.6 41.8 0.4 N1 C:IJU301 0.9 42.0 0.4 C6 C:IJU301 1.5 40.5 0.4 C3 C:IJU301 1.7 43.3 0.4 C5 C:IJU301 1.9 35.7 0.1 C5 C:IJU301 2.1 46.9 0.4 C4 C:IJU301 2.2 43.3 0.4 C6 C:IJU301 2.8 35.9 0.1 C4 C:IJU301 2.8 34.2 0.1 C2 C:IJU301 3.1 49.1 0.4 O1 C:IJU301 3.6 55.1 0.4 C1 C:IJU301 3.6 79.3 0.5 CD1 C:LEU134 3.6 62.3 1.0 CB C:ALA31 3.7 36.2 1.0 N C:LEU83 3.7 49.9 1.0 O C:GLU81 3.8 52.1 1.0 BR1 C:IJU301 4.0 62.6 0.4 C7 C:IJU301 4.1 35.0 0.1 C3 C:IJU301 4.1 32.8 0.1 O C:LEU83 4.2 48.6 1.0 CA C:PHE82 4.3 44.6 1.0 C C:PHE82 4.5 47.0 1.0 CB C:LEU83 4.5 48.9 1.0 CA C:LEU83 4.6 49.4 1.0 O1 C:IJU301 4.6 84.1 0.5 N1 C:IJU301 4.7 34.1 0.1 C2 C:IJU301 4.7 80.2 0.5 CD1 C:ILE10 4.7 65.5 1.0 CD1 C:PHE82 4.7 45.9 1.0 CD2 C:LEU134 4.8 45.0 1.0 CG C:LEU134 4.8 50.8 1.0 CD1 C:LEU83 4.8 52.4 1.0 C C:GLU81 4.8 46.8 1.0 C C:LEU83 4.9 49.4 1.0 C1 C:IJU301 5.0 56.4 0.4

Bromine binding site 4 out of 5 in the CDK2-Cyclin A in Complex with Fraglite 20


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 20 within 5.0Å range: probe atom residue distance (Å) B Occ C:Br301 b:62.6 occ:0.38 BR1 C:IJU301 0.0 62.6 0.4 N1 C:IJU301 0.7 34.1 0.1 C7 C:IJU301 1.0 35.0 0.1 C3 C:IJU301 1.3 32.8 0.1 C6 C:IJU301 1.8 35.9 0.1 C5 C:IJU301 1.9 46.9 0.4 C4 C:IJU301 2.0 34.2 0.1 C5 C:IJU301 2.1 35.7 0.1 C2 C:IJU301 2.7 30.8 0.1 C4 C:IJU301 2.8 43.3 0.4 C6 C:IJU301 2.9 40.5 0.4 O1 C:IJU301 3.3 29.3 0.1 O C:HOH468 3.5 82.8 1.0 CD2 C:PHE80 3.6 42.1 1.0 CG C:PHE80 3.7 39.3 1.0 BR1 C:IJU301 4.0 38.4 0.1 CE2 C:PHE80 4.0 41.5 1.0 CB C:PHE80 4.1 40.5 1.0 C7 C:IJU301 4.1 41.8 0.4 C3 C:IJU301 4.1 43.3 0.4 CD1 C:PHE80 4.1 40.3 1.0 CE C:LYS33 4.2 62.1 1.0 CB C:ALA31 4.4 36.2 1.0 CZ C:PHE80 4.5 40.8 1.0 CE1 C:PHE80 4.5 40.1 1.0 C1 C:IJU301 4.6 29.2 0.1 N1 C:IJU301 4.6 42.0 0.4 CG1 C:VAL18 4.7 50.8 1.0 NZ C:LYS33 4.9 60.6 1.0 CD1 C:LEU134 5.0 62.3 1.0

Bromine binding site 5 out of 5 in the CDK2-Cyclin A in Complex with Fraglite 20


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 20 within 5.0Å range: probe atom residue distance (Å) B Occ C:Br301 b:97.5 occ:0.50 BR1 C:IJU301 0.0 97.5 0.5 C5 C:IJU301 1.9 84.2 0.5 C6 C:IJU301 2.8 82.9 0.5 C4 C:IJU301 2.8 78.3 0.5 OE2 C:GLU8 3.2 79.9 1.0 CZ C:PHE82 3.6 52.5 1.0 CD C:GLU8 3.7 80.4 1.0 CG2 C:ILE10 3.8 76.2 1.0 CE1 C:PHE82 3.8 50.6 1.0 CD C:LYS20 3.8 51.4 1.0 C7 C:IJU301 4.1 83.7 0.5 C3 C:IJU301 4.1 79.5 0.5 OE1 C:GLU8 4.3 80.5 1.0 CG C:GLU8 4.4 71.8 1.0 NZ C:LYS20 4.4 54.4 1.0 CB C:ILE10 4.5 68.7 1.0 O C:HIS84 4.6 62.9 0.5 O C:HIS84 4.6 60.8 0.5 N1 C:IJU301 4.6 88.7 0.5 CB C:LYS20 4.6 47.6 1.0 CE C:LYS20 4.7 51.6 1.0 CE2 C:PHE82 4.8 49.9 1.0 CG C:LYS20 4.9 49.5 1.0 O C:HOH403 5.0 68.5 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.