Fluorine in PDB 7kqu: A 1.58-A Resolution Crystal Structure of Ferric-Hydroperoxo Intermediate of L-Tyrosine Hydroxylase in Complex with 3-Fluoro-L- Tyrosine

The structure of A 1.58-A Resolution Crystal Structure of Ferric-Hydroperoxo Intermediate of L-Tyrosine Hydroxylase in Complex with 3-Fluoro-L- Tyrosine, PDB code: 7kqu was solved by Y.Wang, I.Davis, A.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.22 / 1.58
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	47.523, 129.329, 48.38, 90, 94.03, 90
R / Rfree (%)	15.7 / 18.9

The structure of A 1.58-A Resolution Crystal Structure of Ferric-Hydroperoxo Intermediate of L-Tyrosine Hydroxylase in Complex with 3-Fluoro-L- Tyrosine also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Fluorine atom in the A 1.58-A Resolution Crystal Structure of Ferric-Hydroperoxo Intermediate of L-Tyrosine Hydroxylase in Complex with 3-Fluoro-L- Tyrosine (pdb code 7kqu). 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 1.58-A Resolution Crystal Structure of Ferric-Hydroperoxo Intermediate of L-Tyrosine Hydroxylase in Complex with 3-Fluoro-L- Tyrosine, PDB code: 7kqu:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the A 1.58-A Resolution Crystal Structure of Ferric-Hydroperoxo Intermediate of L-Tyrosine Hydroxylase in Complex with 3-Fluoro-L- Tyrosine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of A 1.58-A Resolution Crystal Structure of Ferric-Hydroperoxo Intermediate of L-Tyrosine Hydroxylase in Complex with 3-Fluoro-L- Tyrosine within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:23.3 occ:0.70 F A:YOF403 0.0 23.3 0.7 CE2 A:YOF403 1.1 20.7 0.3 CE1 A:YOF403 1.4 19.7 0.7 CZ A:YOF403 2.1 19.2 0.3 CD2 A:YOF403 2.2 20.1 0.3 CZ A:YOF403 2.4 19.2 0.7 CD1 A:YOF403 2.4 20.9 0.7 OH A:YOF403 2.5 15.8 0.3 OH A:YOF403 2.8 19.3 0.7 N A:GLY158 3.0 20.4 1.0 CE2 A:TYR230 3.0 18.8 1.0 C A:SER157 3.1 19.0 1.0 CE1 A:PHE156 3.2 19.9 1.0 CA A:GLY158 3.3 20.2 1.0 CD1 A:PHE156 3.3 17.0 1.0 CE1 A:YOF403 3.4 17.2 0.3 O A:SER157 3.4 19.8 1.0 CG A:YOF403 3.4 20.2 0.3 CE2 A:YOF403 3.6 18.7 0.7 CG A:YOF403 3.7 17.8 0.7 CA A:SER157 3.8 19.9 1.0 CD2 A:TYR230 3.8 16.7 1.0 CD1 A:YOF403 3.9 19.1 0.3 N A:SER157 3.9 19.2 1.0 CZ A:TYR230 3.9 17.0 1.0 OH A:TYR230 3.9 20.4 1.0 CD2 A:YOF403 4.1 19.5 0.7 CZ A:PHE156 4.3 19.8 1.0 O2 A:PEO404 4.4 27.4 0.8 F A:YOF403 4.5 22.7 0.3 C A:PHE156 4.5 20.3 1.0 CE2 A:PHE234 4.5 17.1 1.0 CG A:PHE156 4.5 16.2 1.0 O1 A:PEO404 4.6 30.9 0.8 C A:GLY158 4.7 17.9 1.0 CB A:YOF403 4.7 22.4 0.3 O A:PHE156 4.7 22.0 1.0 SD A:MET149 4.8 23.0 1.0 CZ A:PHE234 4.8 16.6 1.0 CB A:YOF403 4.9 23.5 0.7

Fluorine binding site 2 out of 4 in the A 1.58-A Resolution Crystal Structure of Ferric-Hydroperoxo Intermediate of L-Tyrosine Hydroxylase in Complex with 3-Fluoro-L- Tyrosine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of A 1.58-A Resolution Crystal Structure of Ferric-Hydroperoxo Intermediate of L-Tyrosine Hydroxylase in Complex with 3-Fluoro-L- Tyrosine within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:22.7 occ:0.30 F A:YOF403 0.0 22.7 0.3 CE2 A:YOF403 1.2 18.7 0.7 CE1 A:YOF403 1.4 17.2 0.3 CZ A:YOF403 2.1 19.2 0.7 CD2 A:YOF403 2.3 19.5 0.7 CZ A:YOF403 2.4 19.2 0.3 CD1 A:YOF403 2.4 19.1 0.3 OH A:YOF403 2.5 19.3 0.7 OH A:YOF403 2.8 15.8 0.3 NE2 A:HIS88 2.9 16.0 1.0 CH2 A:TRP84 2.9 19.7 1.0 C3B A:HEM401 3.0 25.2 1.0 CZ2 A:TRP84 3.1 17.2 1.0 CE1 A:HIS88 3.2 15.4 1.0 C4B A:HEM401 3.3 24.7 1.0 C2B A:HEM401 3.4 26.3 1.0 CE1 A:YOF403 3.4 19.7 0.7 CAB A:HEM401 3.4 31.3 1.0 CG A:YOF403 3.5 17.8 0.7 CE2 A:YOF403 3.7 20.7 0.3 CG A:YOF403 3.7 20.2 0.3 NB A:HEM401 3.8 19.2 1.0 CHC A:HEM401 3.8 25.1 1.0 C1B A:HEM401 3.8 22.0 1.0 CD1 A:YOF403 3.9 20.9 0.7 CZ3 A:TRP84 4.0 20.5 1.0 CMB A:HEM401 4.1 24.6 1.0 CD2 A:YOF403 4.1 20.1 0.3 CBB A:HEM401 4.2 38.4 1.0 CD2 A:HIS88 4.2 16.0 1.0 CE2 A:TRP84 4.3 20.3 1.0 F A:YOF403 4.5 23.3 0.7 ND1 A:HIS88 4.5 15.6 1.0 O1 A:PEO404 4.6 30.9 0.8 C1C A:HEM401 4.7 25.3 1.0 CB A:YOF403 4.7 23.5 0.7 CHB A:HEM401 4.7 29.2 1.0 SD A:MET149 4.9 23.0 1.0 CB A:YOF403 4.9 22.4 0.3 CZ A:PHE234 4.9 16.6 1.0 CE3 A:TRP84 4.9 17.5 1.0

Fluorine binding site 3 out of 4 in the A 1.58-A Resolution Crystal Structure of Ferric-Hydroperoxo Intermediate of L-Tyrosine Hydroxylase in Complex with 3-Fluoro-L- Tyrosine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of A 1.58-A Resolution Crystal Structure of Ferric-Hydroperoxo Intermediate of L-Tyrosine Hydroxylase in Complex with 3-Fluoro-L- Tyrosine within 5.0Å range: probe atom residue distance (Å) B Occ B:F402 b:22.7 occ:0.70 F B:YOF402 0.0 22.7 0.7 CE2 B:YOF402 1.1 20.1 0.3 CE1 B:YOF402 1.4 19.3 0.7 CZ B:YOF402 2.1 18.2 0.3 CD2 B:YOF402 2.3 20.9 0.3 CZ B:YOF402 2.4 19.1 0.7 CD1 B:YOF402 2.4 19.7 0.7 OH B:YOF402 2.4 15.6 0.3 OH B:YOF402 2.8 18.6 0.7 N B:GLY158 2.9 18.9 1.0 C B:SER157 3.0 17.5 1.0 CE2 B:TYR230 3.1 17.8 1.0 CE1 B:PHE156 3.2 18.9 1.0 CA B:GLY158 3.3 20.6 1.0 CD1 B:PHE156 3.4 16.1 1.0 O B:SER157 3.4 20.4 1.0 CE1 B:YOF402 3.4 16.7 0.3 CG B:YOF402 3.5 20.3 0.3 CE2 B:YOF402 3.7 16.9 0.7 CG B:YOF402 3.7 21.1 0.7 CA B:SER157 3.7 17.9 1.0 N B:SER157 3.8 19.2 1.0 OH B:TYR230 3.9 19.1 1.0 CZ B:TYR230 3.9 18.5 1.0 CD1 B:YOF402 3.9 19.0 0.3 CD2 B:TYR230 3.9 18.0 1.0 CD2 B:YOF402 4.2 17.5 0.7 O1 B:PEO403 4.3 26.6 0.8 CZ B:PHE156 4.3 22.0 1.0 C B:PHE156 4.4 19.2 1.0 F B:YOF402 4.5 24.4 0.3 O2 B:PEO403 4.5 30.6 0.8 CG B:PHE156 4.5 17.8 1.0 CE2 B:PHE234 4.6 14.8 1.0 O B:PHE156 4.6 22.2 1.0 C B:GLY158 4.7 20.9 1.0 SD B:MET149 4.7 22.2 1.0 CB B:YOF402 4.8 21.4 0.3 CB B:YOF402 4.9 21.4 0.7 CZ B:PHE234 4.9 18.1 1.0

Fluorine binding site 4 out of 4 in the A 1.58-A Resolution Crystal Structure of Ferric-Hydroperoxo Intermediate of L-Tyrosine Hydroxylase in Complex with 3-Fluoro-L- Tyrosine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of A 1.58-A Resolution Crystal Structure of Ferric-Hydroperoxo Intermediate of L-Tyrosine Hydroxylase in Complex with 3-Fluoro-L- Tyrosine 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 16.9 0.7 CE1 B:YOF402 1.4 16.7 0.3 CZ B:YOF402 2.1 19.1 0.7 OH B:YOF402 2.3 18.6 0.7 CZ B:YOF402 2.4 18.2 0.3 CD1 B:YOF402 2.4 19.0 0.3 CD2 B:YOF402 2.5 17.5 0.7 NE2 B:HIS88 2.8 17.5 1.0 OH B:YOF402 2.8 15.6 0.3 C3B B:HEM401 2.9 27.9 1.0 CE1 B:HIS88 3.1 15.3 1.0 C2B B:HEM401 3.1 23.1 1.0 CH2 B:TRP84 3.1 19.2 1.0 C4B B:HEM401 3.2 27.9 1.0 CAB B:HEM401 3.3 35.2 1.0 CZ2 B:TRP84 3.3 18.4 1.0 CE1 B:YOF402 3.4 19.3 0.7 C1B B:HEM401 3.6 21.2 1.0 CE2 B:YOF402 3.7 20.1 0.3 CG B:YOF402 3.7 20.3 0.3 NB B:HEM401 3.7 21.2 1.0 CG B:YOF402 3.7 21.1 0.7 CMB B:HEM401 3.8 27.9 1.0 CHC B:HEM401 3.9 27.8 1.0 CD1 B:YOF402 4.0 19.7 0.7 CBB B:HEM401 4.0 44.4 1.0 CD2 B:HIS88 4.1 14.4 1.0 CZ3 B:TRP84 4.1 19.4 1.0 CD2 B:YOF402 4.1 20.9 0.3 ND1 B:HIS88 4.4 15.8 1.0 CE2 B:TRP84 4.4 20.6 1.0 F B:YOF402 4.5 22.7 0.7 CHB B:HEM401 4.5 28.7 1.0 O2 B:PEO403 4.5 30.6 0.8 C1C B:HEM401 4.8 26.9 1.0 CB B:YOF402 4.9 21.4 0.3 CG B:HIS88 4.9 15.6 1.0 CZ B:PHE234 5.0 18.1 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