Iron in PDB 7kqr: A 1.89-A Resolution Substrate-Bound Crystal Structure of Heme- Dependent Tyrosine Hydroxylase From S. Sclerotialus

The structure of A 1.89-A Resolution Substrate-Bound Crystal Structure of Heme- Dependent Tyrosine Hydroxylase From S. Sclerotialus, PDB code: 7kqr was solved by Y.Wang, I.Shin, A.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.33 / 1.89
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	47.707, 129.781, 48.44, 90, 93.87, 90
R / Rfree (%)	16.6 / 20.7

The binding sites of Iron atom in the A 1.89-A Resolution Substrate-Bound Crystal Structure of Heme- Dependent Tyrosine Hydroxylase From S. Sclerotialus (pdb code 7kqr). 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 1.89-A Resolution Substrate-Bound Crystal Structure of Heme- Dependent Tyrosine Hydroxylase From S. Sclerotialus, PDB code: 7kqr:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the A 1.89-A Resolution Substrate-Bound Crystal Structure of Heme- Dependent Tyrosine Hydroxylase From S. Sclerotialus


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of A 1.89-A Resolution Substrate-Bound Crystal Structure of Heme- Dependent Tyrosine Hydroxylase From S. Sclerotialus within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:28.4 occ:1.00 FE A:HEM401 0.0 28.4 1.0 NB A:HEM401 2.0 12.7 1.0 NC A:HEM401 2.0 21.2 1.0 ND A:HEM401 2.1 25.6 1.0 NA A:HEM401 2.1 22.7 1.0 NE2 A:HIS196 2.4 30.3 1.0 C4B A:HEM401 2.9 22.1 1.0 C1C A:HEM401 3.0 24.3 1.0 C4D A:HEM401 3.0 33.3 1.0 C1A A:HEM401 3.1 24.8 1.0 CE1 A:HIS196 3.1 41.3 1.0 C1B A:HEM401 3.1 22.2 1.0 C4C A:HEM401 3.1 25.4 1.0 O A:HOH570 3.1 31.0 1.0 C1D A:HEM401 3.1 26.4 1.0 C4A A:HEM401 3.1 21.0 1.0 CHC A:HEM401 3.3 24.4 1.0 CHA A:HEM401 3.4 27.9 1.0 CHD A:HEM401 3.5 28.4 1.0 CHB A:HEM401 3.5 25.1 1.0 CD2 A:HIS196 3.5 37.8 1.0 C3B A:HEM401 4.2 21.1 1.0 C2C A:HEM401 4.2 21.2 1.0 C2B A:HEM401 4.2 20.4 1.0 C3D A:HEM401 4.3 27.7 1.0 ND1 A:HIS196 4.3 43.3 1.0 C2A A:HEM401 4.3 24.8 1.0 C3C A:HEM401 4.3 23.1 1.0 C2D A:HEM401 4.3 30.6 1.0 N A:TYR402 4.3 24.1 1.0 C3A A:HEM401 4.3 21.1 1.0 CG A:HIS196 4.5 30.4 1.0 CD2 A:TYR402 5.0 23.4 1.0 CE2 A:TYR402 5.0 21.2 1.0

Iron binding site 2 out of 2 in the A 1.89-A Resolution Substrate-Bound Crystal Structure of Heme- Dependent Tyrosine Hydroxylase From S. Sclerotialus


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of A 1.89-A Resolution Substrate-Bound Crystal Structure of Heme- Dependent Tyrosine Hydroxylase From S. Sclerotialus within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe401 b:28.1 occ:1.00 FE B:HEM401 0.0 28.1 1.0 NB B:HEM401 2.0 12.5 1.0 NC B:HEM401 2.1 25.1 1.0 ND B:HEM401 2.1 29.6 1.0 NA B:HEM401 2.1 21.4 1.0 NE2 B:HIS196 2.4 32.4 1.0 C4B B:HEM401 3.0 24.3 1.0 C1C B:HEM401 3.0 26.2 1.0 C1B B:HEM401 3.0 23.2 1.0 C1A B:HEM401 3.1 29.9 1.0 C4D B:HEM401 3.1 35.8 1.0 C1D B:HEM401 3.1 26.7 1.0 C4C B:HEM401 3.1 31.9 1.0 C4A B:HEM401 3.1 24.3 1.0 CE1 B:HIS196 3.1 36.9 1.0 O B:HOH605 3.2 28.8 1.0 CHC B:HEM401 3.3 22.0 1.0 CHA B:HEM401 3.4 32.5 1.0 CHB B:HEM401 3.5 26.1 1.0 CHD B:HEM401 3.5 25.6 1.0 CD2 B:HIS196 3.6 30.5 1.0 C3B B:HEM401 4.2 25.1 1.0 C2B B:HEM401 4.2 23.6 1.0 C2C B:HEM401 4.2 31.1 1.0 C3C B:HEM401 4.3 32.8 1.0 N B:TYR402 4.3 28.6 1.0 C3D B:HEM401 4.3 33.0 1.0 C2A B:HEM401 4.3 25.0 1.0 C2D B:HEM401 4.3 34.4 1.0 C3A B:HEM401 4.3 20.5 1.0 ND1 B:HIS196 4.4 35.8 1.0 CG B:HIS196 4.6 25.5 1.0 CD2 B:TYR402 4.8 23.8 1.0 CE2 B:TYR402 4.9 19.3 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