Fluorine in PDB 5s5h: Tubulin-Z2074076908-Complex

The structure of Tubulin-Z2074076908-Complex, PDB code: 5s5h was solved by T.Muehlethaler, D.Gioia, A.E.Prota, M.E.Sharpe, A.Cavalli, M.O.Steinmetz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	90.54 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	104.91, 158.89, 179.24, 90, 90, 90
R / Rfree (%)	21.6 / 27

The structure of Tubulin-Z2074076908-Complex also contains other interesting chemical elements:

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

The binding sites of Fluorine atom in the Tubulin-Z2074076908-Complex (pdb code 5s5h). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Tubulin-Z2074076908-Complex, PDB code: 5s5h:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Tubulin-Z2074076908-Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Tubulin-Z2074076908-Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:F505 b:77.0 occ:0.87 F01 B:WLG505 0.0 77.0 0.9 C02 B:WLG505 1.3 74.2 0.9 H7 B:WLG505 1.9 89.2 0.9 F03 B:WLG505 2.1 72.2 0.9 O04 B:WLG505 2.3 74.4 0.9 CG2 B:VAL182 3.0 56.9 1.0 O B:ASN101 3.0 61.2 1.0 CG2 C:THR257 3.2 67.2 1.0 C05 B:WLG505 3.5 74.3 0.9 O B:GLY100 3.5 63.4 1.0 C B:ASN101 3.7 65.5 1.0 H9 B:WLG505 3.7 89.3 0.9 H8 B:WLG505 3.8 89.3 0.9 CB B:VAL182 3.8 59.9 1.0 CG1 B:VAL182 3.8 59.5 1.0 H10 B:WLG505 4.0 90.6 0.9 OH B:TYR408 4.2 57.7 1.0 CD1 B:TRP407 4.2 69.5 1.0 CB B:ASN101 4.3 58.5 1.0 N B:ASN102 4.3 63.3 1.0 CA B:ASN102 4.3 64.3 1.0 CB C:THR257 4.5 67.9 1.0 CG B:TRP407 4.5 67.2 1.0 OG1 C:THR257 4.5 62.6 1.0 CA B:ASN101 4.6 62.6 1.0 CB B:ASN102 4.6 65.1 1.0 CB B:TRP407 4.6 61.6 1.0 H11 B:WLG505 4.6 90.6 0.9 C B:GLY100 4.7 64.2 1.0 C06 B:WLG505 4.7 76.6 0.9 C09 B:WLG505 4.7 75.4 0.9 CZ B:TYR408 4.7 61.0 1.0 NE1 B:TRP407 4.9 63.5 1.0 CE1 B:TYR408 4.9 59.1 1.0

Fluorine binding site 2 out of 2 in the Tubulin-Z2074076908-Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Tubulin-Z2074076908-Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:F505 b:72.2 occ:0.87 F03 B:WLG505 0.0 72.2 0.9 C02 B:WLG505 1.3 74.2 0.9 H7 B:WLG505 1.9 89.2 0.9 F01 B:WLG505 2.1 77.0 0.9 O04 B:WLG505 2.3 74.4 0.9 H8 B:WLG505 2.5 89.3 0.9 C05 B:WLG505 2.8 74.3 0.9 CB B:TRP407 3.2 61.6 1.0 H9 B:WLG505 3.2 89.3 0.9 ND2 B:ASN102 3.4 64.6 1.0 CG B:ASN102 3.5 65.9 1.0 CZ B:TYR408 3.5 61.0 1.0 CB B:ASN102 3.6 65.1 1.0 CE1 B:TYR408 3.6 59.1 1.0 OH B:TYR408 3.6 57.7 1.0 CA B:ASN102 3.7 64.3 1.0 CG B:TRP407 3.7 67.2 1.0 O B:ASN101 3.7 61.2 1.0 CD1 B:TRP407 4.0 69.5 1.0 CE2 B:TYR408 4.1 58.2 1.0 OD1 B:ASN102 4.2 67.4 1.0 C06 B:WLG505 4.2 76.6 0.9 CD1 B:TYR408 4.2 60.6 1.0 C B:ASN101 4.3 65.5 1.0 N B:ASN102 4.3 63.3 1.0 O B:GLY100 4.4 63.4 1.0 CG2 B:VAL182 4.4 56.9 1.0 H10 B:WLG505 4.5 90.6 0.9 CA B:TRP407 4.5 60.0 1.0 CG1 B:VAL182 4.6 59.5 1.0 CD2 B:TYR408 4.6 58.9 1.0 C B:TRP407 4.7 63.9 1.0 CG B:TYR408 4.7 63.5 1.0 CB B:VAL182 4.7 59.9 1.0 O07 B:WLG505 4.7 78.9 0.9 CD2 B:TRP407 4.7 70.5 1.0 CG2 C:THR257 4.9 67.2 1.0 C B:ASN102 4.9 62.9 1.0

T.Muhlethaler, D.Gioia, A.E.Prota, M.E.Sharpe, A.Cavalli, M.O.Steinmetz. Comprehensive Analysis of Binding Sites in Tubulin. Angew.Chem.Int.Ed.Engl. V. 60 13331 2021.
ISSN: ESSN 1521-3773
PubMed: 33951246
DOI: 10.1002/ANIE.202100273