Fluorine in PDB 7en3: Crystal Structure of Tubulin in Complex with Tubulysin Analogue Tgl

The structure of Crystal Structure of Tubulin in Complex with Tubulysin Analogue Tgl, PDB code: 7en3 was solved by Y.Wang, W.Li, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.06 / 2.64
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	104.607, 154.216, 186.865, 90, 90, 90
R / Rfree (%)	19.9 / 23.9

The structure of Crystal Structure of Tubulin in Complex with Tubulysin Analogue Tgl also contains other interesting chemical elements:

Calcium	(Ca)	2 atoms
Magnesium	(Mg)	3 atoms

The binding sites of Fluorine atom in the Crystal Structure of Tubulin in Complex with Tubulysin Analogue Tgl (pdb code 7en3). 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 Tubulin in Complex with Tubulysin Analogue Tgl, PDB code: 7en3:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Tubulin in Complex with Tubulysin Analogue Tgl


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 Tubulin in Complex with Tubulysin Analogue Tgl within 5.0Å range: probe atom residue distance (Å) B Occ B:F505 b:37.3 occ:1.00 FCB B:J6R505 0.0 37.3 1.0 CBY B:J6R505 1.4 37.0 1.0 CBZ B:J6R505 2.4 35.4 1.0 CBX B:J6R505 2.4 35.8 1.0 OE1 B:GLN11 3.2 28.9 1.0 CD2 B:TYR222 3.4 30.8 1.0 O6 B:GDP501 3.4 24.1 1.0 CD B:GLN11 3.6 28.4 1.0 NE2 B:GLN15 3.6 32.6 1.0 N7 B:GDP501 3.7 24.5 1.0 CCA B:J6R505 3.7 35.6 1.0 CBW B:J6R505 3.7 35.6 1.0 CG B:GLN11 3.8 27.7 1.0 CE2 B:TYR222 4.0 30.6 1.0 CG B:TYR222 4.0 30.7 1.0 C5 B:GDP501 4.2 23.9 1.0 C6 B:GDP501 4.2 23.9 1.0 CG B:GLN15 4.2 32.5 1.0 CBV B:J6R505 4.2 35.6 1.0 CD B:GLN15 4.2 32.6 1.0 CB B:TYR222 4.3 30.3 1.0 NE2 B:GLN11 4.4 28.6 1.0 CB B:GLN15 4.8 30.7 1.0 C8 B:GDP501 4.8 24.6 1.0 CZ B:TYR222 4.9 31.4 1.0 CD1 B:TYR222 4.9 30.8 1.0 O B:HOH629 5.0 32.0 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Tubulin in Complex with Tubulysin Analogue Tgl


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 Tubulin in Complex with Tubulysin Analogue Tgl within 5.0Å range: probe atom residue distance (Å) B Occ D:F502 b:69.3 occ:1.00 FCB D:J6R502 0.0 69.3 1.0 CBY D:J6R502 1.4 67.0 1.0 CBX D:J6R502 2.4 66.1 1.0 CBZ D:J6R502 2.4 65.5 1.0 OE1 D:GLN11 2.7 53.5 1.0 CD D:GLN11 3.5 50.2 1.0 NE2 D:GLN15 3.6 49.7 1.0 CBW D:J6R502 3.7 65.5 1.0 CCA D:J6R502 3.7 65.6 1.0 CD2 D:TYR222 3.7 45.2 1.0 CG D:GLN15 3.8 46.2 1.0 CG D:GLN11 3.8 47.2 1.0 CD D:GLN15 4.0 47.9 1.0 O6 D:GDP501 4.1 41.2 1.0 N7 D:GDP501 4.2 40.8 1.0 CBV D:J6R502 4.2 65.2 1.0 CE2 D:TYR222 4.3 46.3 1.0 CG D:TYR222 4.4 45.2 1.0 NE2 D:GLN11 4.5 51.1 1.0 CB D:TYR222 4.6 46.2 1.0 C5 D:GDP501 4.8 39.3 1.0 C6 D:GDP501 4.9 39.9 1.0 OE1 D:GLN15 4.9 47.8 1.0

W.Li, L.Tan, Z.Zhang, Q.Xia, D.Lei, Y.Li, T.Zhang, S.Zeng, X.Sima, Y.Wang. The X-Ray Structure of Tubulysin Analogue Tgl in Complex with Tubulin and Three Possible Routes For the Development of Next-Generation Tubulysin Analogues. Biochem.Biophys.Res.Commun. V. 565 29 2021.
ISSN: ESSN 1090-2104
PubMed: 34090207
DOI: 10.1016/J.BBRC.2021.05.086