Iron 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:

Fluorine

(F)

4 atoms

The binding sites of Iron 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 Iron atom.
In total 2 binding sites of Iron 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 Iron binding site number: 1; 2;

Iron binding site 1 out of 2 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 Iron with other atoms in the Fe 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:Fe401 b:30.1 occ:1.00 FE A:HEM401 0.0 30.1 1.0 NB A:HEM401 2.0 19.2 1.0 NC A:HEM401 2.0 26.4 1.0 ND A:HEM401 2.0 28.7 1.0 NA A:HEM401 2.1 27.6 1.0 O1 A:PEO404 2.2 30.9 0.8 NE2 A:HIS196 2.4 32.2 1.0 C4B A:HEM401 3.0 24.7 1.0 C1C A:HEM401 3.0 25.3 1.0 C4D A:HEM401 3.0 29.5 1.0 C1A A:HEM401 3.1 26.7 1.0 C1D A:HEM401 3.1 29.2 1.0 C4C A:HEM401 3.1 28.0 1.0 C1B A:HEM401 3.1 22.0 1.0 C4A A:HEM401 3.2 26.2 1.0 CE1 A:HIS196 3.2 47.0 1.0 CHC A:HEM401 3.3 25.1 1.0 O2 A:PEO404 3.4 27.4 0.8 CHA A:HEM401 3.4 25.8 1.0 CHD A:HEM401 3.5 26.4 1.0 CD2 A:HIS196 3.5 36.7 1.0 CHB A:HEM401 3.6 29.2 1.0 C2C A:HEM401 4.2 29.8 1.0 C3B A:HEM401 4.2 25.2 1.0 N A:YOF403 4.3 21.8 0.7 C3D A:HEM401 4.3 30.2 1.0 C3C A:HEM401 4.3 31.0 1.0 C2B A:HEM401 4.3 26.3 1.0 C2D A:HEM401 4.3 28.9 1.0 C2A A:HEM401 4.3 23.4 1.0 C3A A:HEM401 4.4 24.5 1.0 ND1 A:HIS196 4.4 42.8 1.0 CG A:HIS196 4.5 34.0 1.0 N A:YOF403 4.7 21.5 0.3 CD2 A:YOF403 4.8 19.5 0.7 CE2 A:YOF403 4.8 18.7 0.7

Iron binding site 2 out of 2 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 Iron with other atoms in the Fe 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 B:Fe401 b:28.5 occ:1.00 FE B:HEM401 0.0 28.5 1.0 NB B:HEM401 2.0 21.2 1.0 NC B:HEM401 2.0 26.2 1.0 ND B:HEM401 2.1 25.9 1.0 NA B:HEM401 2.1 25.7 1.0 O2 B:PEO403 2.4 30.6 0.8 NE2 B:HIS196 2.4 34.4 1.0 C4B B:HEM401 3.0 27.9 1.0 C1C B:HEM401 3.0 26.9 1.0 C4D B:HEM401 3.1 29.6 1.0 C1A B:HEM401 3.1 25.7 1.0 C4C B:HEM401 3.1 29.4 1.0 C1B B:HEM401 3.1 21.2 1.0 C1D B:HEM401 3.1 27.2 1.0 C4A B:HEM401 3.2 24.1 1.0 CE1 B:HIS196 3.2 46.3 1.0 CHC B:HEM401 3.3 27.8 1.0 O1 B:PEO403 3.4 26.6 0.8 CHA B:HEM401 3.4 27.3 1.0 CD2 B:HIS196 3.5 37.5 1.0 CHD B:HEM401 3.5 28.3 1.0 CHB B:HEM401 3.5 28.7 1.0 C3B B:HEM401 4.2 27.9 1.0 C2C B:HEM401 4.2 28.9 1.0 C2B B:HEM401 4.3 23.1 1.0 C3C B:HEM401 4.3 35.5 1.0 C3D B:HEM401 4.3 29.6 1.0 C2D B:HEM401 4.3 29.8 1.0 C2A B:HEM401 4.3 23.8 1.0 N B:YOF402 4.3 24.7 0.7 C3A B:HEM401 4.4 25.4 1.0 ND1 B:HIS196 4.4 40.5 1.0 CG B:HIS196 4.5 33.5 1.0 N B:YOF402 4.5 18.9 0.3 CD2 B:YOF402 4.8 17.5 0.7 CE2 B:YOF402 4.8 16.9 0.7 CD1 B:YOF402 5.0 19.0 0.3 CA B:YOF402 5.0 22.4 0.3

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