Bromine in PDB 9eta: CDK2-Cyclin A in Complex with Fraglite 3

All present enzymatic activity of CDK2-Cyclin A in Complex with Fraglite 3:
2.7.11.22;

The structure of CDK2-Cyclin A in Complex with Fraglite 3, PDB code: 9eta 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)	99.28 / 2.51
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	74.164, 133.63, 147.675, 90, 90, 90
R / Rfree (%)	21.8 / 24

The binding sites of Bromine atom in the CDK2-Cyclin A in Complex with Fraglite 3 (pdb code 9eta). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 6 binding sites of Bromine where determined in the CDK2-Cyclin A in Complex with Fraglite 3, PDB code: 9eta:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6;

Bromine binding site 1 out of 6 in the CDK2-Cyclin A in Complex with Fraglite 3


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 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br601 b:63.1 occ:0.24 BR1 A:7ZX601 0.0 63.1 0.2 BR1 A:7ZX601 0.3 161.7 0.5 BR1 A:7ZX601 0.3 84.2 0.2 C1 A:7ZX601 1.7 103.0 0.5 C1 A:7ZX601 1.8 61.4 0.2 C1 A:7ZX601 1.9 46.2 0.2 C3 A:7ZX601 2.6 90.4 0.5 C3 A:7ZX601 2.7 57.9 0.2 C2 A:7ZX601 2.8 91.0 0.5 C3 A:7ZX601 2.9 43.5 0.2 C2 A:7ZX601 2.9 41.2 0.2 C2 A:7ZX601 2.9 54.5 0.2 O1 A:7ZX601 3.8 81.1 0.5 N1 A:7ZX601 3.8 89.6 0.5 O1 A:7ZX601 3.9 53.2 0.2 CG A:PHE80 3.9 39.0 1.0 CD1 A:PHE80 3.9 38.5 1.0 O1 A:7ZX601 4.0 39.4 0.2 N1 A:7ZX601 4.0 52.6 0.2 N1 A:7ZX601 4.0 39.6 0.2 CB A:PHE80 4.3 38.8 1.0 CD1 A:LEU134 4.4 35.7 1.0 CE1 A:PHE80 4.4 40.5 1.0 CD2 A:PHE80 4.4 37.0 1.0 CB A:ALA31 4.7 35.0 1.0 CZ A:PHE80 4.8 35.2 1.0 CE2 A:PHE80 4.8 35.6 1.0 CG1 A:VAL64 4.8 39.8 1.0

Bromine binding site 2 out of 6 in the CDK2-Cyclin A in Complex with Fraglite 3


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 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br601 b:84.2 occ:0.25 BR1 A:7ZX601 0.0 84.2 0.2 BR1 A:7ZX601 0.3 63.1 0.2 BR1 A:7ZX601 0.4 161.7 0.5 C1 A:7ZX601 1.5 103.0 0.5 C1 A:7ZX601 1.9 61.4 0.2 C1 A:7ZX601 2.2 46.2 0.2 C2 A:7ZX601 2.5 91.0 0.5 C3 A:7ZX601 2.5 90.4 0.5 C3 A:7ZX601 2.9 57.9 0.2 C2 A:7ZX601 2.9 54.5 0.2 C3 A:7ZX601 3.1 43.5 0.2 C2 A:7ZX601 3.2 41.2 0.2 N1 A:7ZX601 3.6 89.6 0.5 O1 A:7ZX601 3.6 81.1 0.5 CD1 A:PHE80 3.9 38.5 1.0 CG A:PHE80 4.0 39.0 1.0 O1 A:7ZX601 4.0 53.2 0.2 N1 A:7ZX601 4.0 52.6 0.2 O1 A:7ZX601 4.3 39.4 0.2 CE1 A:PHE80 4.3 40.5 1.0 N1 A:7ZX601 4.3 39.6 0.2 CD2 A:PHE80 4.4 37.0 1.0 CB A:PHE80 4.5 38.8 1.0 CD1 A:LEU134 4.5 35.7 1.0 CZ A:PHE80 4.6 35.2 1.0 CE2 A:PHE80 4.7 35.6 1.0 NZ A:LYS33 4.7 59.9 1.0 CB A:ALA31 4.9 35.0 1.0 CG1 A:VAL64 5.0 39.8 1.0

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


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 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br601 b:161.7 occ:0.50 BR1 A:7ZX601 0.0 161.7 0.5 BR1 A:7ZX601 0.3 63.1 0.2 BR1 A:7ZX601 0.4 84.2 0.2 C1 A:7ZX601 1.7 61.4 0.2 C1 A:7ZX601 1.9 103.0 0.5 C1 A:7ZX601 1.9 46.2 0.2 C3 A:7ZX601 2.6 57.9 0.2 C2 A:7ZX601 2.8 54.5 0.2 C3 A:7ZX601 2.8 43.5 0.2 C2 A:7ZX601 2.8 91.0 0.5 C3 A:7ZX601 2.9 90.4 0.5 C2 A:7ZX601 3.0 41.2 0.2 O1 A:7ZX601 3.7 53.2 0.2 N1 A:7ZX601 3.8 52.6 0.2 CD1 A:PHE80 3.9 38.5 1.0 N1 A:7ZX601 3.9 89.6 0.5 O1 A:7ZX601 4.0 81.1 0.5 O1 A:7ZX601 4.0 39.4 0.2 CG A:PHE80 4.0 39.0 1.0 N1 A:7ZX601 4.1 39.6 0.2 CE1 A:PHE80 4.4 40.5 1.0 CB A:PHE80 4.4 38.8 1.0 CD1 A:LEU134 4.5 35.7 1.0 CD2 A:PHE80 4.5 37.0 1.0 CB A:ALA31 4.6 35.0 1.0 CZ A:PHE80 4.8 35.2 1.0 CG1 A:VAL18 4.9 47.4 1.0 CE2 A:PHE80 4.9 35.6 1.0 NZ A:LYS33 5.0 59.9 1.0

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


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 3 within 5.0Å range: probe atom residue distance (Å) B Occ C:Br301 b:85.5 occ:0.25 BR1 C:7ZX301 0.0 85.5 0.2 BR1 C:7ZX301 1.3 86.5 0.5 C1 C:7ZX301 1.5 60.8 0.5 BR1 C:7ZX301 1.6 34.5 0.2 C1 C:7ZX301 1.9 53.9 0.2 C2 C:7ZX301 2.3 60.6 0.5 C3 C:7ZX301 2.5 53.5 0.5 O C:HOH426 2.8 63.8 1.0 C3 C:7ZX301 2.8 47.5 0.2 C2 C:7ZX301 2.9 48.7 0.2 C1 C:7ZX301 3.0 28.9 0.2 N1 C:7ZX301 3.4 56.4 0.5 O1 C:7ZX301 3.5 51.8 0.5 C2 C:7ZX301 3.5 28.4 0.2 O1 C:7ZX301 3.9 45.6 0.2 N1 C:7ZX301 4.0 46.4 0.2 C3 C:7ZX301 4.1 27.4 0.2 CD1 C:LEU134 4.2 40.1 1.0 CB C:ALA144 4.7 35.3 1.0 NZ C:LYS33 4.8 62.9 1.0 N1 C:7ZX301 4.8 28.1 0.2 CD2 C:PHE80 4.9 41.8 1.0 CE C:LYS33 4.9 68.0 1.0 CE2 C:PHE80 4.9 39.1 1.0 CG C:PHE80 4.9 40.8 1.0 N C:ASP145 5.0 43.6 1.0 CG1 C:VAL18 5.0 59.4 1.0

Bromine binding site 5 out of 6 in the CDK2-Cyclin A in Complex with Fraglite 3


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 3 within 5.0Å range: probe atom residue distance (Å) B Occ C:Br301 b:34.5 occ:0.25 BR1 C:7ZX301 0.0 34.5 0.2 BR1 C:7ZX301 0.6 86.5 0.5 BR1 C:7ZX301 1.6 85.5 0.2 C1 C:7ZX301 1.8 60.8 0.5 C1 C:7ZX301 1.9 28.9 0.2 C3 C:7ZX301 2.6 53.5 0.5 C1 C:7ZX301 2.7 53.9 0.2 C3 C:7ZX301 2.8 27.4 0.2 C2 C:7ZX301 2.9 28.4 0.2 C3 C:7ZX301 2.9 47.5 0.2 C2 C:7ZX301 3.0 60.6 0.5 O1 C:7ZX301 3.8 51.8 0.5 CG C:PHE80 3.8 40.8 1.0 CD1 C:LEU134 3.9 40.1 1.0 O1 C:7ZX301 3.9 27.6 0.2 C2 C:7ZX301 4.0 48.7 0.2 N1 C:7ZX301 4.0 28.1 0.2 N1 C:7ZX301 4.0 56.4 0.5 CB C:PHE80 4.1 37.7 1.0 CD2 C:PHE80 4.1 41.8 1.0 CD1 C:PHE80 4.2 43.1 1.0 O1 C:7ZX301 4.3 45.6 0.2 CB C:ALA31 4.3 37.8 1.0 O C:HOH426 4.4 63.8 1.0 CG2 C:VAL64 4.5 38.4 1.0 CE2 C:PHE80 4.6 39.1 1.0 CE1 C:PHE80 4.7 41.0 1.0 N1 C:7ZX301 4.8 46.4 0.2 O C:GLU81 4.8 44.8 1.0 CZ C:PHE80 4.8 38.5 1.0

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


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of CDK2-Cyclin A in Complex with Fraglite 3 within 5.0Å range: probe atom residue distance (Å) B Occ C:Br301 b:86.5 occ:0.50 BR1 C:7ZX301 0.0 86.5 0.5 BR1 C:7ZX301 0.6 34.5 0.2 BR1 C:7ZX301 1.3 85.5 0.2 C1 C:7ZX301 1.9 60.8 0.5 C1 C:7ZX301 2.1 28.9 0.2 C1 C:7ZX301 2.3 53.9 0.2 C3 C:7ZX301 2.7 47.5 0.2 C3 C:7ZX301 2.9 53.5 0.5 C2 C:7ZX301 2.9 28.4 0.2 C2 C:7ZX301 2.9 60.6 0.5 C3 C:7ZX301 3.2 27.4 0.2 C2 C:7ZX301 3.6 48.7 0.2 O C:HOH426 4.0 63.8 1.0 O1 C:7ZX301 4.0 45.6 0.2 O1 C:7ZX301 4.0 51.8 0.5 N1 C:7ZX301 4.0 56.4 0.5 CG C:PHE80 4.0 40.8 1.0 CD2 C:PHE80 4.1 41.8 1.0 N1 C:7ZX301 4.1 28.1 0.2 CB C:ALA31 4.2 37.8 1.0 O1 C:7ZX301 4.3 27.6 0.2 CD1 C:LEU134 4.3 40.1 1.0 CB C:PHE80 4.3 37.7 1.0 N1 C:7ZX301 4.4 46.4 0.2 CD1 C:PHE80 4.4 43.1 1.0 CE2 C:PHE80 4.5 39.1 1.0 CG1 C:VAL18 4.6 59.4 1.0 CE1 C:PHE80 4.8 41.0 1.0 CZ C:PHE80 4.8 38.5 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.