Fluorine in PDB 5sb6: Tubulin-Todalam-10-Complex

The structure of Tubulin-Todalam-10-Complex, PDB code: 5sb6 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)	49.47 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	104.27, 156.726, 180.456, 90, 90, 90
R / Rfree (%)	20.1 / 23.7

The structure of Tubulin-Todalam-10-Complex also contains other interesting chemical elements:

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

The binding sites of Fluorine atom in the Tubulin-Todalam-10-Complex (pdb code 5sb6). 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-10-Complex, PDB code: 5sb6:

Fluorine binding site 1 out of 1 in the Tubulin-Todalam-10-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-10-Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:F504 b:49.4 occ:0.87 F1 C:4FK504 0.0 49.4 0.9 C15 C:4FK504 1.3 47.1 0.9 C16 C:4FK504 2.3 43.9 0.9 C14 C:4FK504 2.4 49.7 0.9 CB C:CYS4 3.2 41.8 1.0 SG C:CYS4 3.2 52.4 1.0 O C:GLY134 3.2 42.6 1.0 CD2 C:LEU136 3.3 45.5 1.0 CG C:LEU136 3.4 41.9 1.0 C C:GLY134 3.5 40.1 1.0 C17 C:4FK504 3.6 47.3 0.9 C13 C:4FK504 3.6 49.2 0.9 N C:PHE135 3.8 40.5 1.0 CA C:CYS4 3.9 42.6 1.0 C C:PHE135 4.0 40.0 1.0 CD1 C:LEU136 4.0 41.2 1.0 C12 C:4FK504 4.1 50.2 0.9 O C:PHE135 4.1 36.3 1.0 CA C:GLY134 4.1 45.8 1.0 CA C:PHE135 4.2 39.9 1.0 N C:GLY134 4.3 43.5 1.0 N C:LEU136 4.4 38.0 1.0 N C:ILE5 4.6 40.7 1.0 C C:CYS4 4.6 42.0 1.0 CB C:LEU136 4.7 37.7 1.0 CD1 C:LEU242 4.9 47.9 1.0 O C:ILE5 4.9 40.2 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