Fluorine in PDB 7kqs: A 1.68-A Resolution 3-Fluoro-L-Tyrosine Bound Crystal Structure of Heme-Dependent Tyrosine Hydroxylase

The structure of A 1.68-A Resolution 3-Fluoro-L-Tyrosine Bound Crystal Structure of Heme-Dependent Tyrosine Hydroxylase, PDB code: 7kqs was solved by Y.Wang, A.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.40 / 1.68
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	47.526, 129.719, 48.533, 90, 94.19, 90
R / Rfree (%)	17.3 / 20.3

The structure of A 1.68-A Resolution 3-Fluoro-L-Tyrosine Bound Crystal Structure of Heme-Dependent Tyrosine Hydroxylase also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Fluorine atom in the A 1.68-A Resolution 3-Fluoro-L-Tyrosine Bound Crystal Structure of Heme-Dependent Tyrosine Hydroxylase (pdb code 7kqs). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the A 1.68-A Resolution 3-Fluoro-L-Tyrosine Bound Crystal Structure of Heme-Dependent Tyrosine Hydroxylase, PDB code: 7kqs:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the A 1.68-A Resolution 3-Fluoro-L-Tyrosine Bound Crystal Structure of Heme-Dependent Tyrosine Hydroxylase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of A 1.68-A Resolution 3-Fluoro-L-Tyrosine Bound Crystal Structure of Heme-Dependent Tyrosine Hydroxylase within 5.0Å range: probe atom residue distance (Å) B Occ A:F404 b:24.3 occ:0.30 F A:YOF404 0.0 24.3 0.3 CE2 A:YOF404 1.2 19.9 0.7 CE1 A:YOF404 1.4 19.8 0.3 CZ A:YOF404 2.1 20.7 0.7 CD2 A:YOF404 2.3 19.7 0.7 CZ A:YOF404 2.4 20.8 0.3 CD1 A:YOF404 2.4 20.0 0.3 OH A:YOF404 2.5 18.2 0.7 OH A:YOF404 2.8 17.8 0.3 NE2 A:HIS88 2.9 17.6 1.0 CH2 A:TRP84 3.0 21.1 1.0 C3B A:HEM401 3.0 25.0 1.0 CZ2 A:TRP84 3.2 20.7 1.0 CE1 A:HIS88 3.2 16.3 1.0 C2B A:HEM401 3.3 23.9 1.0 C4B A:HEM401 3.3 25.0 1.0 CAB A:HEM401 3.4 29.5 1.0 CE1 A:YOF404 3.4 19.4 0.7 CG A:YOF404 3.5 20.1 0.7 CG A:YOF404 3.7 20.2 0.3 CE2 A:YOF404 3.7 19.5 0.3 C1B A:HEM401 3.8 21.8 1.0 NB A:HEM401 3.8 17.9 1.0 CHC A:HEM401 3.9 23.6 1.0 CD1 A:YOF404 3.9 21.3 0.7 CMB A:HEM401 4.0 24.9 1.0 CZ3 A:TRP84 4.0 21.2 1.0 CD2 A:YOF404 4.1 21.2 0.3 CBB A:HEM401 4.2 33.8 1.0 CD2 A:HIS88 4.2 17.1 1.0 CE2 A:TRP84 4.3 24.1 1.0 F A:YOF404 4.5 21.8 0.7 ND1 A:HIS88 4.5 15.5 1.0 CHB A:HEM401 4.7 31.5 1.0 CB A:YOF404 4.8 20.6 0.7 C1C A:HEM401 4.8 24.1 1.0 CB A:YOF404 4.9 20.8 0.3 CZ A:PHE234 4.9 14.0 1.0 CE3 A:TRP84 5.0 16.7 1.0

Fluorine binding site 2 out of 4 in the A 1.68-A Resolution 3-Fluoro-L-Tyrosine Bound Crystal Structure of Heme-Dependent Tyrosine Hydroxylase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of A 1.68-A Resolution 3-Fluoro-L-Tyrosine Bound Crystal Structure of Heme-Dependent Tyrosine Hydroxylase within 5.0Å range: probe atom residue distance (Å) B Occ A:F404 b:21.8 occ:0.70 F A:YOF404 0.0 21.8 0.7 CE2 A:YOF404 1.2 19.5 0.3 CE1 A:YOF404 1.4 19.4 0.7 CZ A:YOF404 2.1 20.8 0.3 CD2 A:YOF404 2.3 21.2 0.3 CZ A:YOF404 2.4 20.7 0.7 CD1 A:YOF404 2.4 21.3 0.7 OH A:YOF404 2.4 17.8 0.3 OH A:YOF404 2.8 18.2 0.7 N A:GLY158 2.9 19.6 1.0 C A:SER157 3.0 16.4 1.0 CE2 A:TYR230 3.1 18.5 1.0 CE1 A:PHE156 3.2 16.8 1.0 O A:SER157 3.3 18.6 1.0 CA A:GLY158 3.3 21.2 1.0 CD1 A:PHE156 3.4 17.3 1.0 CE1 A:YOF404 3.4 19.8 0.3 CG A:YOF404 3.5 20.2 0.3 CE2 A:YOF404 3.6 19.9 0.7 CG A:YOF404 3.7 20.1 0.7 CA A:SER157 3.7 22.0 1.0 N A:SER157 3.8 16.9 1.0 CD1 A:YOF404 3.9 20.0 0.3 OH A:TYR230 3.9 20.1 1.0 CD2 A:TYR230 4.0 16.3 1.0 CZ A:TYR230 4.0 18.0 1.0 CD2 A:YOF404 4.1 19.7 0.7 O A:HOH560 4.3 30.5 1.0 CZ A:PHE156 4.3 18.9 1.0 C A:PHE156 4.5 16.9 1.0 F A:YOF404 4.5 24.3 0.3 CG A:PHE156 4.5 17.1 1.0 CE2 A:PHE234 4.6 15.6 1.0 C A:GLY158 4.7 21.1 1.0 O A:PHE156 4.7 20.2 1.0 CB A:YOF404 4.8 20.8 0.3 SD A:MET149 4.8 24.6 1.0 CZ A:PHE234 4.9 14.0 1.0 CB A:YOF404 4.9 20.6 0.7

Fluorine binding site 3 out of 4 in the A 1.68-A Resolution 3-Fluoro-L-Tyrosine Bound Crystal Structure of Heme-Dependent Tyrosine Hydroxylase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of A 1.68-A Resolution 3-Fluoro-L-Tyrosine Bound Crystal Structure of Heme-Dependent Tyrosine Hydroxylase within 5.0Å range: probe atom residue distance (Å) B Occ B:F402 b:24.4 occ:0.30 F B:YOF402 0.0 24.4 0.3 CE2 B:YOF402 1.3 19.6 0.7 CE1 B:YOF402 1.4 19.8 0.3 CZ B:YOF402 2.1 20.8 0.7 OH B:YOF402 2.3 20.5 0.7 CZ B:YOF402 2.4 21.2 0.3 CD1 B:YOF402 2.4 22.2 0.3 CD2 B:YOF402 2.5 21.8 0.7 NE2 B:HIS88 2.8 17.7 1.0 OH B:YOF402 2.8 19.2 0.3 C3B B:HEM401 2.8 25.7 1.0 C2B B:HEM401 3.1 26.3 1.0 CE1 B:HIS88 3.1 17.9 1.0 CAB B:HEM401 3.2 33.1 1.0 CH2 B:TRP84 3.2 21.6 1.0 C4B B:HEM401 3.3 32.1 1.0 CE1 B:YOF402 3.4 20.7 0.7 CZ2 B:TRP84 3.4 20.8 1.0 C1B B:HEM401 3.6 27.2 1.0 CE2 B:YOF402 3.7 20.9 0.3 CG B:YOF402 3.7 21.7 0.3 CG B:YOF402 3.7 21.7 0.7 CMB B:HEM401 3.7 26.0 1.0 NB B:HEM401 3.7 23.2 1.0 CHC B:HEM401 3.9 26.8 1.0 CBB B:HEM401 4.0 40.6 1.0 CD1 B:YOF402 4.0 22.4 0.7 CD2 B:HIS88 4.1 16.6 1.0 CD2 B:YOF402 4.1 22.3 0.3 CZ3 B:TRP84 4.2 22.3 1.0 ND1 B:HIS88 4.5 17.1 1.0 F B:YOF402 4.5 22.9 0.7 CHB B:HEM401 4.5 29.8 1.0 CE2 B:TRP84 4.5 25.6 1.0 C1C B:HEM401 4.8 28.1 1.0 CB B:YOF402 4.9 21.9 0.3 CG B:HIS88 5.0 16.1 1.0

Fluorine binding site 4 out of 4 in the A 1.68-A Resolution 3-Fluoro-L-Tyrosine Bound Crystal Structure of Heme-Dependent Tyrosine Hydroxylase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of A 1.68-A Resolution 3-Fluoro-L-Tyrosine Bound Crystal Structure of Heme-Dependent Tyrosine Hydroxylase within 5.0Å range: probe atom residue distance (Å) B Occ B:F402 b:22.9 occ:0.70 F B:YOF402 0.0 22.9 0.7 CE2 B:YOF402 1.1 20.9 0.3 CE1 B:YOF402 1.4 20.7 0.7 CZ B:YOF402 2.1 21.2 0.3 CD2 B:YOF402 2.3 22.3 0.3 CD1 B:YOF402 2.4 22.4 0.7 CZ B:YOF402 2.4 20.8 0.7 OH B:YOF402 2.4 19.2 0.3 OH B:YOF402 2.8 20.5 0.7 N B:GLY158 2.9 18.3 1.0 C B:SER157 3.0 18.7 1.0 CE2 B:TYR230 3.1 18.9 1.0 CE1 B:PHE156 3.2 21.5 1.0 CD1 B:PHE156 3.3 18.7 1.0 CE1 B:YOF402 3.4 19.8 0.3 CA B:GLY158 3.4 21.6 1.0 O B:SER157 3.4 19.7 1.0 CG B:YOF402 3.5 21.7 0.3 CG B:YOF402 3.7 21.7 0.7 CE2 B:YOF402 3.7 19.6 0.7 CA B:SER157 3.7 18.0 1.0 N B:SER157 3.8 19.5 1.0 OH B:TYR230 3.9 20.2 1.0 CD1 B:YOF402 3.9 22.2 0.3 CZ B:TYR230 4.0 18.0 1.0 CD2 B:TYR230 4.0 16.6 1.0 CD2 B:YOF402 4.2 21.8 0.7 O B:HOH540 4.2 30.0 1.0 CZ B:PHE156 4.3 21.1 1.0 C B:PHE156 4.4 20.6 1.0 F B:YOF402 4.5 24.4 0.3 CG B:PHE156 4.5 20.9 1.0 O B:PHE156 4.6 22.7 1.0 CE2 B:PHE234 4.7 16.4 1.0 SD B:MET149 4.7 23.6 1.0 C B:GLY158 4.7 23.6 1.0 CB B:YOF402 4.8 21.9 0.3 CB B:YOF402 4.9 21.7 0.7 CZ B:PHE234 4.9 16.8 1.0

Y.Wang, I.Davis, I.Shin, H.Xu, A.Liu. Molecular Rationale For Partitioning Between C-H and C-F Bond Activation in Heme-Dependent Tyrosine Hydroxylase. J.Am.Chem.Soc. 2021.
ISSN: ESSN 1520-5126
PubMed: 33734681
DOI: 10.1021/JACS.1C00175