Fluorine in PDB 5l2s: The X-Ray Co-Crystal Structure of Human CDK6 and Abemaciclib.

All present enzymatic activity of The X-Ray Co-Crystal Structure of Human CDK6 and Abemaciclib.:
2.7.11.22;

The structure of The X-Ray Co-Crystal Structure of Human CDK6 and Abemaciclib., PDB code: 5l2s was solved by P.Chen, R.A.Ferre, W.Deihl, X.Yu, Y.-A.He, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	72.00 / 2.27
Space group	I 4
Cell size a, b, c (Å), α, β, γ (°)	102.170, 102.170, 59.830, 90.00, 90.00, 90.00
R / Rfree (%)	20.6 / 24.9

The binding sites of Fluorine atom in the The X-Ray Co-Crystal Structure of Human CDK6 and Abemaciclib. (pdb code 5l2s). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the The X-Ray Co-Crystal Structure of Human CDK6 and Abemaciclib., PDB code: 5l2s:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the The X-Ray Co-Crystal Structure of Human CDK6 and Abemaciclib.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The X-Ray Co-Crystal Structure of Human CDK6 and Abemaciclib. within 5.0Å range: probe atom residue distance (Å) B Occ A:F900 b:51.7 occ:1.00 F29 A:6ZV900 0.0 51.7 1.0 C20 A:6ZV900 1.4 50.4 1.0 C21 A:6ZV900 2.3 47.9 1.0 C19 A:6ZV900 2.4 50.5 1.0 H40 A:6ZV900 2.5 47.8 1.0 N24 A:6ZV900 3.0 53.0 1.0 CE2 A:PHE98 3.2 50.5 1.0 CD A:LYS43 3.4 58.4 1.0 NZ A:LYS43 3.5 47.9 1.0 C18 A:6ZV900 3.6 50.2 1.0 C16 A:6ZV900 3.6 47.3 1.0 CE A:LYS43 3.7 48.6 1.0 CZ A:PHE98 3.8 47.8 1.0 CD2 A:PHE98 3.9 48.1 1.0 N A:ASP163 4.0 46.6 1.0 C17 A:6ZV900 4.1 48.4 1.0 CA A:ASP163 4.2 46.7 1.0 C23 A:6ZV900 4.2 53.7 1.0 CB A:LYS43 4.3 56.8 1.0 CG A:LYS43 4.3 57.4 1.0 CB A:ASP163 4.5 48.6 1.0 N22 A:6ZV900 4.6 51.6 1.0 F15 A:6ZV900 4.7 45.1 1.0 CE1 A:PHE98 4.8 48.2 1.0 CG2 A:VAL27 4.8 56.7 1.0 CB A:ALA162 4.9 44.5 1.0 C4 A:6ZV900 4.9 46.9 1.0 CG A:PHE98 4.9 45.9 1.0

Fluorine binding site 2 out of 2 in the The X-Ray Co-Crystal Structure of Human CDK6 and Abemaciclib.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The X-Ray Co-Crystal Structure of Human CDK6 and Abemaciclib. within 5.0Å range: probe atom residue distance (Å) B Occ A:F900 b:45.1 occ:1.00 F15 A:6ZV900 0.0 45.1 1.0 C5 A:6ZV900 1.4 46.3 1.0 H40 A:6ZV900 2.3 47.8 1.0 C6 A:6ZV900 2.4 46.3 1.0 C4 A:6ZV900 2.5 46.9 1.0 H42 A:6ZV900 2.6 46.0 1.0 C21 A:6ZV900 2.9 47.9 1.0 C16 A:6ZV900 3.1 47.3 1.0 CG2 A:VAL77 3.3 45.4 1.0 CB A:PHE98 3.5 44.7 1.0 N1 A:6ZV900 3.6 48.0 1.0 N3 A:6ZV900 3.7 47.0 1.0 CG A:PHE98 3.8 45.9 1.0 O A:GLU99 3.8 51.0 1.0 CD2 A:PHE98 3.9 48.1 1.0 CB A:ALA41 4.0 50.3 1.0 CG1 A:VAL77 4.0 44.6 1.0 CD1 A:LEU152 4.0 45.8 1.0 C2 A:6ZV900 4.0 49.0 1.0 CB A:VAL77 4.1 45.3 1.0 CB A:ALA162 4.2 44.5 1.0 C20 A:6ZV900 4.2 50.4 1.0 C17 A:6ZV900 4.4 48.4 1.0 CD1 A:PHE98 4.7 47.8 1.0 F29 A:6ZV900 4.7 51.7 1.0 CE2 A:PHE98 4.8 50.5 1.0 CA A:PHE98 4.9 43.3 1.0

P.Chen, N.V.Lee, W.Hu, M.Xu, R.A.Ferre, H.Lam, S.Bergqvist, J.Solowiej, W.Diehl, Y.A.He, X.Yu, A.Nagata, T.Vanarsdale, B.W.Murray. Spectrum and Degree of Cdk Drug Interactions Predicts Clinical Performance. Mol.Cancer Ther. V. 15 2273 2016.
ISSN: ESSN 1538-8514
PubMed: 27496135
DOI: 10.1158/1535-7163.MCT-16-0300