Fluorine in PDB 7sj3: Structure of CDK4-Cyclin D3 Bound to Abemaciclib

All present enzymatic activity of Structure of CDK4-Cyclin D3 Bound to Abemaciclib:
2.7.11.22;

The structure of Structure of CDK4-Cyclin D3 Bound to Abemaciclib, PDB code: 7sj3 was solved by M.T.Hilgers, L.A.Pelletier, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.78 / 2.51
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	117.654, 117.654, 170.278, 90, 90, 120
R / Rfree (%)	20 / 23.4

The binding sites of Fluorine atom in the Structure of CDK4-Cyclin D3 Bound to Abemaciclib (pdb code 7sj3). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of CDK4-Cyclin D3 Bound to Abemaciclib, PDB code: 7sj3:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of CDK4-Cyclin D3 Bound to Abemaciclib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of CDK4-Cyclin D3 Bound to Abemaciclib within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:73.4 occ:1.00 F29 A:6ZV401 0.0 73.4 1.0 C20 A:6ZV401 1.3 60.3 1.0 C21 A:6ZV401 2.3 65.0 1.0 C19 A:6ZV401 2.4 68.9 1.0 N24 A:6ZV401 2.9 72.1 1.0 CE1 A:PHE93 3.2 62.4 1.0 CZ A:PHE93 3.3 50.8 1.0 CD A:LYS35 3.3 64.5 1.0 C16 A:6ZV401 3.6 64.9 1.0 C18 A:6ZV401 3.6 59.9 1.0 NZ A:LYS35 3.7 62.5 1.0 OE2 A:GLU56 3.8 87.3 1.0 CD1 A:PHE93 3.9 55.4 1.0 CE2 A:PHE93 4.1 53.1 1.0 CE A:LYS35 4.1 54.4 1.0 C17 A:6ZV401 4.2 64.0 1.0 C23 A:6ZV401 4.2 72.4 1.0 CB A:LYS35 4.4 49.5 1.0 N A:ASP158 4.4 63.9 1.0 CG A:LYS35 4.4 64.2 1.0 CA A:ASP158 4.6 71.3 1.0 N22 A:6ZV401 4.6 62.6 1.0 F15 A:6ZV401 4.6 62.9 1.0 CG A:PHE93 4.6 54.8 1.0 CD A:GLU56 4.7 86.0 1.0 CD2 A:PHE93 4.7 53.8 1.0 C4 A:6ZV401 4.8 64.9 1.0 OE1 A:GLU56 5.0 91.4 1.0

Fluorine binding site 2 out of 2 in the Structure of CDK4-Cyclin D3 Bound to Abemaciclib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of CDK4-Cyclin D3 Bound to Abemaciclib within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:62.9 occ:1.00 F15 A:6ZV401 0.0 62.9 1.0 C5 A:6ZV401 1.3 67.6 1.0 C6 A:6ZV401 2.4 64.5 1.0 C4 A:6ZV401 2.4 64.9 1.0 C21 A:6ZV401 2.8 65.0 1.0 C16 A:6ZV401 3.0 64.9 1.0 CB A:PHE93 3.1 54.6 1.0 CG A:PHE93 3.2 54.8 1.0 CD2 A:PHE93 3.6 53.8 1.0 N1 A:6ZV401 3.6 61.4 1.0 N3 A:6ZV401 3.6 70.9 1.0 CD1 A:PHE93 3.8 55.4 1.0 CG1 A:VAL72 3.9 73.5 1.0 CB A:VAL72 4.0 67.6 1.0 C2 A:6ZV401 4.0 64.1 1.0 C20 A:6ZV401 4.1 60.3 1.0 O A:GLU94 4.1 57.1 1.0 CB A:ALA33 4.3 46.1 1.0 C17 A:6ZV401 4.3 64.0 1.0 CG2 A:VAL72 4.3 70.7 1.0 CE2 A:PHE93 4.4 53.1 1.0 CD1 A:LEU147 4.5 61.8 1.0 CE1 A:PHE93 4.6 62.4 1.0 CA A:PHE93 4.6 56.7 1.0 F29 A:6ZV401 4.6 73.4 1.0 CZ A:PHE93 4.8 50.8 1.0 CB A:ALA157 5.0 52.4 1.0

M.T.Hilgers, L.A.Pelletier. Structure of CDK4-Cyclin D3 Bound to Abemaciclib To Be Published.