Fluorine in PDB 5sb5: Tubulin-Todalam-9-Complex

The structure of Tubulin-Todalam-9-Complex, PDB code: 5sb5 was solved by T.Muehlethaler, L.Milanos, J.A.Ortega, T.B.Blum, D.Gioia, A.E.Prota, A.Cavalli, M.O.Steinmetz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.55 / 2.31
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	104.81, 157.711, 180.536, 90, 90, 90
R / Rfree (%)	18.8 / 22

The structure of Tubulin-Todalam-9-Complex also contains other interesting chemical elements:

Magnesium	(Mg)	5 atoms
Calcium	(Ca)	4 atoms

The binding sites of Fluorine atom in the Tubulin-Todalam-9-Complex (pdb code 5sb5). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Tubulin-Todalam-9-Complex, PDB code: 5sb5:

Fluorine binding site 1 out of 1 in the Tubulin-Todalam-9-Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Tubulin-Todalam-9-Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:F504 b:53.8 occ:0.95 F1 C:4CJ504 0.0 53.8 0.9 C16 C:4CJ504 1.3 43.5 0.9 C17 C:4CJ504 2.3 41.4 0.9 C15 C:4CJ504 2.3 45.4 0.9 N C:GLY134 3.1 36.8 1.0 C C:GLY134 3.1 32.3 1.0 SG C:CYS4 3.2 41.9 0.5 CA C:GLY134 3.2 37.7 1.0 O C:GLY134 3.2 33.1 1.0 SG C:CYS4 3.5 36.8 0.6 C12 C:4CJ504 3.6 44.6 0.9 C14 C:4CJ504 3.6 45.3 0.9 C C:GLN133 3.7 39.6 1.0 CB C:CYS4 3.7 40.7 0.5 CB C:CYS4 3.7 37.0 0.6 N C:PHE135 3.7 33.5 1.0 CB C:GLN133 3.9 41.6 1.0 CA C:CYS4 4.1 40.1 0.5 C13 C:4CJ504 4.1 47.1 0.9 CA C:CYS4 4.1 37.4 0.6 O C:GLN133 4.2 37.8 1.0 CA C:GLN133 4.4 41.5 1.0 O C:GLU3 4.5 34.9 1.0 OE1 C:GLN133 4.5 55.6 1.0 CA C:PHE135 4.6 29.5 1.0 C C:PHE135 4.7 30.5 1.0 O C:PHE135 4.8 25.4 1.0 N3 C:4CJ504 4.8 40.1 0.9 CD2 C:LEU136 4.9 35.3 1.0 CG C:GLN133 4.9 52.8 1.0 N C:GLN133 5.0 39.1 1.0

T.Muhlethaler, L.Milanos, J.A.Ortega, T.B.Blum, D.Gioia, B.Roy, A.E.Prota, A.Cavalli, M.O.Steinmetz. Rational Design of A Novel Tubulin Inhibitor with A Unique Mechanism of Action. Angew.Chem.Int.Ed.Engl. V. 61 04052 2022.
ISSN: ESSN 1521-3773
PubMed: 35404502
DOI: 10.1002/ANIE.202204052