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Iron 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

Protein crystallography data

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

Other elements in 7kqt:

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:

Fluorine (F) 4 atoms

Iron Binding Sites:

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

Iron binding site 1 out of 2 in 7kqt

Go back to Iron Binding Sites List in 7kqt
Iron binding site 1 out of 2 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 Iron with other atoms in the Fe 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:Fe401

b:41.6
occ:1.00
FE A:HEM401 0.0 41.6 1.0
C A:CYN403 2.0 50.2 1.0
NB A:HEM401 2.0 28.6 1.0
NC A:HEM401 2.0 36.4 1.0
NA A:HEM401 2.1 34.8 1.0
ND A:HEM401 2.1 39.4 1.0
NE2 A:HIS196 2.5 57.5 1.0
C1C A:HEM401 3.0 34.0 1.0
C4B A:HEM401 3.0 32.5 1.0
C1A A:HEM401 3.1 44.4 1.0
C4D A:HEM401 3.1 50.4 1.0
N A:CYN403 3.1 46.4 1.0
C1B A:HEM401 3.1 33.5 1.0
C4A A:HEM401 3.1 30.6 1.0
C4C A:HEM401 3.1 30.2 1.0
C1D A:HEM401 3.2 41.5 1.0
CE1 A:HIS196 3.2 54.4 1.0
CHC A:HEM401 3.3 29.9 1.0
CHA A:HEM401 3.5 47.9 1.0
CHB A:HEM401 3.5 40.3 1.0
CD2 A:HIS196 3.6 58.6 1.0
CHD A:HEM401 3.6 37.0 1.0
C3B A:HEM401 4.2 30.2 1.0
C2C A:HEM401 4.2 35.2 1.0
C2B A:HEM401 4.3 32.3 1.0
C2A A:HEM401 4.3 42.6 1.0
C3C A:HEM401 4.3 33.9 1.0
C3D A:HEM401 4.3 51.1 1.0
C3A A:HEM401 4.3 34.2 1.0
C2D A:HEM401 4.3 50.0 1.0
ND1 A:HIS196 4.4 49.8 1.0
CG A:HIS196 4.6 52.8 1.0
N A:YOF402 5.0 26.3 0.7

Iron binding site 2 out of 2 in 7kqt

Go back to Iron Binding Sites List in 7kqt
Iron binding site 2 out of 2 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 Iron with other atoms in the Fe 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
B:Fe401

b:36.2
occ:1.00
FE B:HEM401 0.0 36.2 1.0
C B:CYN403 1.9 36.9 1.0
NB B:HEM401 2.0 25.1 1.0
ND B:HEM401 2.1 34.4 1.0
NA B:HEM401 2.1 26.9 1.0
NC B:HEM401 2.1 35.4 1.0
NE2 B:HIS196 2.5 47.7 1.0
N B:CYN403 3.0 36.5 1.0
C4B B:HEM401 3.0 31.6 1.0
C1C B:HEM401 3.0 41.8 1.0
C4D B:HEM401 3.1 37.6 1.0
C1D B:HEM401 3.1 34.4 1.0
C1A B:HEM401 3.1 39.2 1.0
C1B B:HEM401 3.1 32.1 1.0
C4C B:HEM401 3.1 37.9 1.0
C4A B:HEM401 3.1 28.3 1.0
CE1 B:HIS196 3.2 45.1 1.0
CHC B:HEM401 3.4 31.4 1.0
CHA B:HEM401 3.5 37.9 1.0
CHD B:HEM401 3.5 35.6 1.0
CHB B:HEM401 3.6 27.8 1.0
CD2 B:HIS196 3.6 44.1 1.0
C2C B:HEM401 4.2 46.5 1.0
C3B B:HEM401 4.3 33.5 1.0
C3D B:HEM401 4.3 40.9 1.0
C2D B:HEM401 4.3 37.6 1.0
C3C B:HEM401 4.3 43.9 1.0
C2B B:HEM401 4.3 30.7 1.0
C2A B:HEM401 4.3 40.0 1.0
C3A B:HEM401 4.3 31.9 1.0
ND1 B:HIS196 4.4 41.7 1.0
CG B:HIS196 4.6 37.4 1.0

Reference:

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
Page generated: Thu Aug 8 06:38:55 2024

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