Fluorine in PDB 7kqt: A 1.84-A Resolution Crystal Structure of Heme-Dependent L-Tyrosine Hydroxylase in Complex with 3-Fluoro-L-Tyrosine and Cyanide

The structure of A 1.84-A Resolution Crystal Structure of Heme-Dependent L-Tyrosine Hydroxylase in Complex with 3-Fluoro-L-Tyrosine and Cyanide, PDB code: 7kqt 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)	48.27 / 1.84
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	47.375, 129.446, 48.401, 90, 94.29, 90
R / Rfree (%)	20.3 / 25

The structure of A 1.84-A Resolution Crystal Structure of Heme-Dependent L-Tyrosine Hydroxylase in Complex with 3-Fluoro-L-Tyrosine and Cyanide also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Fluorine atom in the A 1.84-A Resolution Crystal Structure of Heme-Dependent L-Tyrosine Hydroxylase in Complex with 3-Fluoro-L-Tyrosine and Cyanide (pdb code 7kqt). 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 1.84-A Resolution Crystal Structure of Heme-Dependent L-Tyrosine Hydroxylase in Complex with 3-Fluoro-L-Tyrosine and Cyanide, PDB code: 7kqt:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the A 1.84-A Resolution Crystal Structure of Heme-Dependent L-Tyrosine Hydroxylase in Complex with 3-Fluoro-L-Tyrosine and Cyanide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of A 1.84-A Resolution Crystal Structure of Heme-Dependent L-Tyrosine Hydroxylase in Complex with 3-Fluoro-L-Tyrosine and Cyanide within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:39.1 occ:0.30 F A:YOF402 0.0 39.1 0.3 CE2 A:YOF402 1.1 35.5 0.7 CE1 A:YOF402 1.4 35.5 0.3 CZ A:YOF402 2.1 35.8 0.7 CD2 A:YOF402 2.2 31.5 0.7 CD1 A:YOF402 2.4 32.2 0.3 CZ A:YOF402 2.4 34.3 0.3 OH A:YOF402 2.5 30.5 0.7 OH A:YOF402 2.8 29.2 0.3 C3B A:HEM401 3.0 30.2 1.0 CH2 A:TRP84 3.1 29.1 1.0 C4B A:HEM401 3.1 32.5 1.0 NE2 A:HIS88 3.3 28.4 1.0 CAB A:HEM401 3.3 38.3 1.0 CZ2 A:TRP84 3.4 33.3 1.0 CE1 A:YOF402 3.4 36.4 0.7 CG A:YOF402 3.4 23.7 0.7 CHC A:HEM401 3.4 29.9 1.0 CE1 A:HIS88 3.5 30.6 1.0 C2B A:HEM401 3.5 32.3 1.0 CG A:YOF402 3.7 26.1 0.3 CE2 A:YOF402 3.7 34.2 0.3 NB A:HEM401 3.7 28.6 1.0 CBB A:HEM401 3.9 45.9 1.0 CD1 A:YOF402 3.9 26.8 0.7 C1B A:HEM401 4.0 33.5 1.0 CZ3 A:TRP84 4.1 29.2 1.0 CD2 A:YOF402 4.1 27.3 0.3 C1C A:HEM401 4.3 34.0 1.0 CMB A:HEM401 4.4 34.7 1.0 F A:YOF402 4.5 37.5 0.7 CE2 A:TRP84 4.5 32.0 1.0 CD2 A:HIS88 4.6 25.4 1.0 CB A:YOF402 4.7 26.4 0.7 N A:CYN403 4.8 46.4 1.0 ND1 A:HIS88 4.8 33.0 1.0 C A:CYN403 4.9 50.2 1.0 CB A:YOF402 4.9 26.9 0.3 OH A:TYR141 4.9 34.6 1.0

Fluorine binding site 2 out of 4 in the A 1.84-A Resolution Crystal Structure of Heme-Dependent L-Tyrosine Hydroxylase in Complex with 3-Fluoro-L-Tyrosine and Cyanide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of A 1.84-A Resolution Crystal Structure of Heme-Dependent L-Tyrosine Hydroxylase in Complex with 3-Fluoro-L-Tyrosine and Cyanide within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:37.5 occ:0.70 F A:YOF402 0.0 37.5 0.7 CE2 A:YOF402 1.0 34.2 0.3 CE1 A:YOF402 1.4 36.4 0.7 CZ A:YOF402 2.1 34.3 0.3 CD2 A:YOF402 2.1 27.3 0.3 CZ A:YOF402 2.4 35.8 0.7 CD1 A:YOF402 2.4 26.8 0.7 OH A:YOF402 2.5 29.2 0.3 N A:GLY158 2.8 33.1 1.0 OH A:YOF402 2.8 30.5 0.7 C A:SER157 3.0 30.2 1.0 CE2 A:TYR230 3.1 26.8 1.0 CE1 A:YOF402 3.4 35.5 0.3 CG A:YOF402 3.4 26.1 0.3 CE1 A:PHE156 3.4 31.2 1.0 CD1 A:PHE156 3.4 28.8 1.0 CA A:GLY158 3.4 33.0 1.0 O A:SER157 3.5 28.6 1.0 CA A:SER157 3.5 36.2 1.0 N A:SER157 3.6 28.9 1.0 CE2 A:YOF402 3.7 35.5 0.7 CG A:YOF402 3.7 23.7 0.7 CD1 A:YOF402 3.8 32.2 0.3 CD2 A:TYR230 4.0 22.1 1.0 CZ A:TYR230 4.0 27.9 1.0 OH A:TYR230 4.1 27.3 1.0 CD2 A:YOF402 4.2 31.5 0.7 C A:PHE156 4.3 32.1 1.0 N A:CYN403 4.3 46.4 1.0 CZ A:PHE156 4.4 31.4 1.0 CG A:PHE156 4.5 31.3 1.0 F A:YOF402 4.5 39.1 0.3 O A:PHE156 4.6 33.7 1.0 CE2 A:PHE234 4.6 27.4 1.0 CB A:YOF402 4.6 26.9 0.3 SD A:MET149 4.7 33.3 1.0 CZ A:PHE234 4.7 22.1 1.0 C A:GLY158 4.8 36.1 1.0 CB A:YOF402 4.9 26.4 0.7

Fluorine binding site 3 out of 4 in the A 1.84-A Resolution Crystal Structure of Heme-Dependent L-Tyrosine Hydroxylase in Complex with 3-Fluoro-L-Tyrosine and Cyanide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of A 1.84-A Resolution Crystal Structure of Heme-Dependent L-Tyrosine Hydroxylase in Complex with 3-Fluoro-L-Tyrosine and Cyanide within 5.0Å range: probe atom residue distance (Å) B Occ B:F402 b:30.9 occ:0.70 F B:YOF402 0.0 30.9 0.7 CE2 B:YOF402 1.1 29.7 0.3 CE1 B:YOF402 1.4 30.6 0.7 CZ B:YOF402 2.1 26.3 0.3 CD2 B:YOF402 2.2 30.8 0.3 CZ B:YOF402 2.4 26.6 0.7 CD1 B:YOF402 2.4 30.8 0.7 OH B:YOF402 2.5 20.1 0.3 OH B:YOF402 2.8 21.8 0.7 CE1 B:PHE156 2.9 30.6 1.0 CE2 B:TYR230 3.0 29.3 1.0 N B:GLY158 3.1 33.1 1.0 CD1 B:PHE156 3.1 35.5 1.0 C B:SER157 3.2 32.3 1.0 CE1 B:YOF402 3.4 26.7 0.3 CG B:YOF402 3.5 31.0 0.3 O B:SER157 3.6 36.6 1.0 CA B:GLY158 3.6 23.4 1.0 CE2 B:YOF402 3.7 25.0 0.7 CG B:YOF402 3.7 31.6 0.7 CA B:SER157 3.7 28.1 1.0 N B:SER157 3.8 30.3 1.0 CD2 B:TYR230 3.9 30.5 1.0 CD1 B:YOF402 3.9 27.8 0.3 CZ B:TYR230 3.9 32.8 1.0 OH B:TYR230 3.9 25.8 1.0 CZ B:PHE156 4.0 27.9 1.0 CD2 B:YOF402 4.2 27.6 0.7 CG B:PHE156 4.3 26.7 1.0 C B:PHE156 4.3 28.9 1.0 F B:YOF402 4.5 30.5 0.3 O B:PHE156 4.5 28.2 1.0 N B:CYN403 4.5 36.5 1.0 CE2 B:PHE234 4.5 20.9 1.0 SD B:MET149 4.5 30.5 1.0 CB B:YOF402 4.7 33.0 0.3 CZ B:PHE234 4.8 16.8 1.0 CB B:YOF402 4.9 31.6 0.7

Fluorine binding site 4 out of 4 in the A 1.84-A Resolution Crystal Structure of Heme-Dependent L-Tyrosine Hydroxylase in Complex with 3-Fluoro-L-Tyrosine and Cyanide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of A 1.84-A Resolution Crystal Structure of Heme-Dependent L-Tyrosine Hydroxylase in Complex with 3-Fluoro-L-Tyrosine and Cyanide within 5.0Å range: probe atom residue distance (Å) B Occ B:F402 b:30.5 occ:0.30 F B:YOF402 0.0 30.5 0.3 CE2 B:YOF402 1.1 25.0 0.7 CE1 B:YOF402 1.4 26.7 0.3 CZ B:YOF402 2.1 26.6 0.7 CD2 B:YOF402 2.2 27.6 0.7 CZ B:YOF402 2.4 26.3 0.3 CD1 B:YOF402 2.4 27.8 0.3 OH B:YOF402 2.5 21.8 0.7 OH B:YOF402 2.8 20.1 0.3 C3B B:HEM401 3.0 33.5 1.0 NE2 B:HIS88 3.0 21.5 1.0 CH2 B:TRP84 3.1 27.4 1.0 C4B B:HEM401 3.2 31.6 1.0 CZ2 B:TRP84 3.3 27.6 1.0 CAB B:HEM401 3.3 41.1 1.0 CE1 B:YOF402 3.4 30.6 0.7 CE1 B:HIS88 3.4 24.3 1.0 C2B B:HEM401 3.4 30.7 1.0 CG B:YOF402 3.4 31.6 0.7 CE2 B:YOF402 3.7 29.7 0.3 CG B:YOF402 3.7 31.0 0.3 CHC B:HEM401 3.7 31.4 1.0 NB B:HEM401 3.8 25.1 1.0 C1B B:HEM401 3.9 32.1 1.0 CD1 B:YOF402 3.9 30.8 0.7 CBB B:HEM401 4.0 55.8 1.0 CZ3 B:TRP84 4.1 26.2 1.0 CD2 B:YOF402 4.1 30.8 0.3 CMB B:HEM401 4.2 34.1 1.0 CD2 B:HIS88 4.3 20.5 1.0 CE2 B:TRP84 4.4 28.7 1.0 F B:YOF402 4.5 30.9 0.7 C1C B:HEM401 4.6 41.8 1.0 ND1 B:HIS88 4.7 26.8 1.0 CB B:YOF402 4.7 31.6 0.7 C B:CYN403 4.8 36.9 1.0 CHB B:HEM401 4.8 27.8 1.0 CB B:YOF402 4.9 33.0 0.3 N B:CYN403 5.0 36.5 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