Fluorine in PDB 5h74: Crystal Structure of T2R-Ttl-14B Complex

The structure of Crystal Structure of T2R-Ttl-14B Complex, PDB code: 5h74 was solved by Y.Wang, Y.Yu, Q.Chen, J.Yang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	104.412, 154.025, 185.650, 90.00, 90.00, 90.00
R / Rfree (%)	20.1 / 24.8

The structure of Crystal Structure of T2R-Ttl-14B Complex also contains other interesting chemical elements:

Magnesium	(Mg)	4 atoms
Calcium	(Ca)	2 atoms

The binding sites of Fluorine atom in the Crystal Structure of T2R-Ttl-14B Complex (pdb code 5h74). 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 T2R-Ttl-14B Complex, PDB code: 5h74:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of T2R-Ttl-14B Complex


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 T2R-Ttl-14B Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:F505 b:36.9 occ:1.00 FBZ B:7LG505 0.0 36.9 1.0 CBW B:7LG505 1.3 38.2 1.0 CBX B:7LG505 2.4 37.5 1.0 CBV B:7LG505 2.4 36.9 1.0 OE1 B:GLN11 3.0 34.1 1.0 O6 B:GDP501 3.3 28.9 1.0 CD2 B:TYR222 3.5 32.1 1.0 CD B:GLN11 3.5 33.3 1.0 N7 B:GDP501 3.6 27.4 1.0 CBY B:7LG505 3.6 36.8 1.0 CBU B:7LG505 3.7 36.8 1.0 NE2 B:GLN15 3.7 37.3 1.0 CG B:GLN11 3.7 31.4 1.0 CG B:TYR222 4.0 31.9 1.0 CE2 B:TYR222 4.0 31.7 1.0 C6 B:GDP501 4.1 28.0 1.0 C5 B:GDP501 4.1 27.2 1.0 CBQ B:7LG505 4.2 36.1 1.0 CB B:TYR222 4.2 31.6 1.0 CG B:GLN15 4.2 37.1 1.0 O B:HOH659 4.3 36.5 1.0 CD B:GLN15 4.3 36.7 1.0 NE2 B:GLN11 4.6 34.5 1.0 CB B:GLN15 4.7 34.6 1.0 C8 B:GDP501 4.8 28.1 1.0 CD1 B:TYR222 4.8 32.4 1.0 CZ B:TYR222 4.8 32.4 1.0 O B:HOH641 4.9 31.6 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of T2R-Ttl-14B Complex


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 T2R-Ttl-14B Complex within 5.0Å range: probe atom residue distance (Å) B Occ D:F503 b:79.2 occ:1.00 FBZ D:7LG503 0.0 79.2 1.0 CBW D:7LG503 1.4 77.3 1.0 CBX D:7LG503 2.4 75.6 1.0 CBV D:7LG503 2.4 76.1 1.0 NE2 D:GLN11 2.7 58.7 1.0 CD D:GLN11 3.6 59.5 1.0 CBY D:7LG503 3.7 75.4 1.0 CG D:GLN11 3.7 58.0 1.0 CBU D:7LG503 3.7 76.5 1.0 CD2 D:TYR222 3.7 57.3 1.0 CG D:GLN15 3.8 56.5 1.0 O6 D:GTP501 3.9 48.0 1.0 N7 D:GTP501 3.9 46.9 1.0 NE2 D:GLN15 4.2 57.0 1.0 CE2 D:TYR222 4.2 58.2 1.0 CBQ D:7LG503 4.2 75.9 1.0 CG D:TYR222 4.3 58.2 1.0 CD D:GLN15 4.3 55.9 1.0 C5 D:GTP501 4.5 44.9 1.0 CB D:TYR222 4.5 59.1 1.0 C6 D:GTP501 4.6 46.2 1.0 OE1 D:GLN11 4.8 61.4 1.0 C8 D:GTP501 5.0 46.0 1.0

Y.Wang, Y.Yu, Q.Chen, J.Yang. Structure-Activity Relationship Studies of Tubulysin Analogues: Anticancer N-Alkyltubulysins with Subpicomolar Activity and the Crystal Structure Binding to Tubulin To Be Published.