Fluorine in PDB 5ta8: Crystal Structure of PLK1 in Complex with A Novel 5,6- Dihydroimidazolo[1,5-F]Pteridine Inhibitor

All present enzymatic activity of Crystal Structure of PLK1 in Complex with A Novel 5,6- Dihydroimidazolo[1,5-F]Pteridine Inhibitor:
2.7.11.21;

The structure of Crystal Structure of PLK1 in Complex with A Novel 5,6- Dihydroimidazolo[1,5-F]Pteridine Inhibitor, PDB code: 5ta8 was solved by R.J.Skene, D.J.Hosfield, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.31 / 2.60
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	67.364, 67.364, 151.918, 90.00, 90.00, 120.00
R / Rfree (%)	18.2 / 24.7

The structure of Crystal Structure of PLK1 in Complex with A Novel 5,6- Dihydroimidazolo[1,5-F]Pteridine Inhibitor also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of PLK1 in Complex with A Novel 5,6- Dihydroimidazolo[1,5-F]Pteridine Inhibitor (pdb code 5ta8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of PLK1 in Complex with A Novel 5,6- Dihydroimidazolo[1,5-F]Pteridine Inhibitor, PDB code: 5ta8:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of PLK1 in Complex with A Novel 5,6- Dihydroimidazolo[1,5-F]Pteridine Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of PLK1 in Complex with A Novel 5,6- Dihydroimidazolo[1,5-F]Pteridine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:98.4 occ:1.00 F19 A:79C402 0.0 98.4 1.0 C18 A:79C402 1.4 80.3 1.0 F20 A:79C402 2.3 96.6 1.0 C21 A:79C402 2.3 68.7 1.0 C16 A:79C402 2.3 79.7 1.0 O17 A:79C402 2.5 80.0 1.0 O A:HOH525 3.2 57.2 1.0 SG A:CYS67 3.6 92.2 1.0 N22 A:79C402 3.6 65.9 1.0 N14 A:79C402 3.6 74.4 1.0 CD A:LYS82 3.7 81.4 1.0 CG A:LYS82 3.8 78.1 1.0 CE A:LYS82 3.9 84.5 1.0 CB A:LYS82 4.0 80.4 1.0 CD1 A:LEU130 4.1 66.6 1.0 C13 A:79C402 4.3 66.5 1.0 C28 A:79C402 4.3 65.2 1.0 NZ A:LYS82 4.4 79.5 1.0 CB A:CYS67 4.5 80.8 1.0 C23 A:79C402 4.6 60.4 1.0 CA A:LYS82 4.7 80.5 1.0 C15 A:79C402 4.7 67.9 1.0 C24 A:79C402 4.8 58.2 1.0 C27 A:79C402 4.9 60.1 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of PLK1 in Complex with A Novel 5,6- Dihydroimidazolo[1,5-F]Pteridine Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of PLK1 in Complex with A Novel 5,6- Dihydroimidazolo[1,5-F]Pteridine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:96.6 occ:1.00 F20 A:79C402 0.0 96.6 1.0 C18 A:79C402 1.4 80.3 1.0 F19 A:79C402 2.3 98.4 1.0 C16 A:79C402 2.4 79.7 1.0 C21 A:79C402 2.4 68.7 1.0 N14 A:79C402 3.0 74.4 1.0 C13 A:79C402 3.1 66.5 1.0 O17 A:79C402 3.2 80.0 1.0 C28 A:79C402 3.3 65.2 1.0 N22 A:79C402 3.3 65.9 1.0 CB A:ALA80 3.5 70.4 1.0 C12 A:79C402 3.9 68.0 1.0 CB A:CYS67 4.0 80.8 1.0 CD1 A:LEU130 4.1 66.6 1.0 SG A:CYS67 4.1 92.2 1.0 N29 A:79C402 4.2 69.5 1.0 C15 A:79C402 4.3 67.9 1.0 C A:ALA80 4.4 78.7 1.0 C23 A:79C402 4.5 60.4 1.0 C27 A:79C402 4.5 60.1 1.0 CA A:ALA80 4.5 73.5 1.0 O A:ALA80 4.6 81.4 1.0 CB A:LYS82 4.7 80.4 1.0 N A:LYS82 4.7 79.5 1.0 N11 A:79C402 4.7 72.5 1.0 C A:GLY81 4.7 79.8 1.0 N A:GLY81 4.8 77.0 1.0 O A:GLY81 4.8 80.9 1.0 C10 A:79C402 4.8 69.8 1.0 CA A:LYS82 4.8 80.5 1.0 CD1 A:LEU59 4.9 80.7 1.0 CB A:LEU130 4.9 67.9 1.0

A.Kiryanov, S.Natala, B.Jones, C.Mcbride, V.Feher, B.Lam, Y.Liu, K.Honda, N.Uchiyama, T.Kawamoto, Y.Hikichi, L.Zhang, D.Hosfield, R.Skene, H.Zou, J.Stafford, X.Cao, T.Ichikawa. Structure-Based Design and Sar Development of 5,6-Dihydroimidazolo[1,5-F]Pteridine Derivatives As Novel Polo-Like Kinase-1 Inhibitors. Bioorg. Med. Chem. Lett. V. 27 1311 2017.
ISSN: ESSN 1464-3405
PubMed: 28169164
DOI: 10.1016/J.BMCL.2016.10.009