Fluorine in PDB 7ra5: CDK2 in Complex with Compound 4

All present enzymatic activity of CDK2 in Complex with Compound 4:
2.7.11.22;

The structure of CDK2 in Complex with Compound 4, PDB code: 7ra5 was solved by J.J.Marineau, G.Malojcic, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.58 / 1.67
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.615, 72.272, 70.818, 90, 90, 90
R / Rfree (%)	22.5 / 27.4

The binding sites of Fluorine atom in the CDK2 in Complex with Compound 4 (pdb code 7ra5). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the CDK2 in Complex with Compound 4, PDB code: 7ra5:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the CDK2 in Complex with Compound 4


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of CDK2 in Complex with Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:21.8 occ:1.00 F22 A:3I3301 0.0 21.8 1.0 C21 A:3I3301 1.4 15.8 1.0 F24 A:3I3301 2.2 20.4 1.0 F23 A:3I3301 2.2 21.1 1.0 C20 A:3I3301 2.3 18.2 1.0 C19 A:3I3301 2.6 14.8 1.0 CB A:PHE80 2.9 22.2 1.0 O A:GLU81 3.1 18.6 1.0 CG A:PHE80 3.4 18.5 1.0 CG1 A:VAL64 3.5 23.4 1.0 C15 A:3I3301 3.7 16.9 1.0 CB A:ALA31 3.7 17.8 1.0 CD2 A:PHE80 3.9 17.9 1.0 N18 A:3I3301 3.9 16.1 1.0 CD1 A:PHE80 4.0 18.2 1.0 CA A:PHE80 4.2 21.0 1.0 O A:HOH510 4.3 31.7 1.0 C A:GLU81 4.3 18.7 1.0 C A:PHE80 4.4 19.7 1.0 CD1 A:LEU134 4.4 22.8 1.0 C10 A:3I3301 4.4 18.9 1.0 CB A:VAL64 4.5 20.2 1.0 C11 A:3I3301 4.6 22.9 1.0 N A:GLU81 4.6 17.1 1.0 N16 A:3I3301 4.7 20.5 1.0 C17 A:3I3301 4.8 18.9 1.0 O A:PHE80 4.8 20.3 1.0 CE2 A:PHE80 4.8 17.8 1.0 CG2 A:VAL64 4.9 29.2 1.0 CE1 A:PHE80 5.0 20.9 1.0 CA A:ALA31 5.0 19.0 1.0

Fluorine binding site 2 out of 3 in the CDK2 in Complex with Compound 4


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of CDK2 in Complex with Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:21.1 occ:1.00 F23 A:3I3301 0.0 21.1 1.0 C21 A:3I3301 1.4 15.8 1.0 F22 A:3I3301 2.2 21.8 1.0 F24 A:3I3301 2.2 20.4 1.0 C20 A:3I3301 2.4 18.2 1.0 C15 A:3I3301 3.0 16.9 1.0 C11 A:3I3301 3.1 22.9 1.0 C10 A:3I3301 3.1 18.9 1.0 C19 A:3I3301 3.5 14.8 1.0 CD2 A:PHE80 3.6 17.9 1.0 CB A:ALA31 3.8 17.8 1.0 CG A:PHE80 4.0 18.5 1.0 N12 A:3I3301 4.0 27.3 1.0 O A:HOH510 4.0 31.7 1.0 CB A:PHE80 4.0 22.2 1.0 CE A:LYS33 4.0 46.4 1.0 C9 A:3I3301 4.1 21.9 1.0 OD1 A:ASP145 4.2 25.6 1.0 N16 A:3I3301 4.2 20.5 1.0 CE2 A:PHE80 4.3 17.8 1.0 CG1 A:VAL18 4.5 26.8 1.0 CG A:LYS33 4.5 32.0 1.0 C14 A:3I3301 4.6 26.1 1.0 N18 A:3I3301 4.6 16.1 1.0 CD A:LYS33 4.7 42.7 1.0 CD1 A:PHE80 4.8 18.2 1.0 C17 A:3I3301 4.9 18.9 1.0

Fluorine binding site 3 out of 3 in the CDK2 in Complex with Compound 4


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of CDK2 in Complex with Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:20.4 occ:1.00 F24 A:3I3301 0.0 20.4 1.0 C21 A:3I3301 1.4 15.8 1.0 F22 A:3I3301 2.2 21.8 1.0 F23 A:3I3301 2.2 21.1 1.0 C20 A:3I3301 2.4 18.2 1.0 C11 A:3I3301 3.0 22.9 1.0 O A:HOH510 3.1 31.7 1.0 C15 A:3I3301 3.2 16.9 1.0 CB A:ALA144 3.3 17.6 1.0 C10 A:3I3301 3.4 18.9 1.0 C19 A:3I3301 3.4 14.8 1.0 OD1 A:ASP145 3.7 25.6 1.0 CD1 A:LEU134 3.7 22.8 1.0 CG1 A:VAL64 4.1 23.4 1.0 N12 A:3I3301 4.2 27.3 1.0 N16 A:3I3301 4.4 20.5 1.0 CB A:VAL64 4.4 20.2 1.0 CG2 A:VAL64 4.5 29.2 1.0 CA A:ALA144 4.5 19.1 1.0 CG A:PHE80 4.5 18.5 1.0 N18 A:3I3301 4.5 16.1 1.0 CB A:PHE80 4.6 22.2 1.0 CG A:ASP145 4.7 29.8 1.0 N A:ASP145 4.7 18.4 1.0 CD2 A:PHE80 4.7 17.9 1.0 CD1 A:PHE80 4.8 18.2 1.0 C9 A:3I3301 4.8 21.9 1.0 CG A:LEU134 4.8 22.3 1.0 C17 A:3I3301 4.9 18.9 1.0

J.J.Marineau, K.B.Hamman, S.Hu, S.Alnemy, J.Mihalich, A.Kabro, K.M.Whitmore, D.K.Winter, S.Roy, S.Ciblat, N.Ke, A.Savinainen, A.Wilsily, G.Malojcic, R.Zahler, D.Schmidt, M.J.Bradley, N.J.Waters, C.Chuaqui. Human Cyclin-Dependent KINASE2 in Complex with Compound 4 To Be Published.