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Iron in PDB 9hea: Unspecific Peroxygenase From Psathyrella Aberdarensis (Pabupo-II) in Complex with Dodecane

Enzymatic activity of Unspecific Peroxygenase From Psathyrella Aberdarensis (Pabupo-II) in Complex with Dodecane

All present enzymatic activity of Unspecific Peroxygenase From Psathyrella Aberdarensis (Pabupo-II) in Complex with Dodecane:
1.11.2.1;

Protein crystallography data

The structure of Unspecific Peroxygenase From Psathyrella Aberdarensis (Pabupo-II) in Complex with Dodecane, PDB code: 9hea was solved by A.Fernandez-Garcia, J.Sanz-Aparicio, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.41 / 2.55
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 271.504, 74.713, 106.253, 90, 111.7, 90
R / Rfree (%) 18.5 / 21.4

Other elements in 9hea:

The structure of Unspecific Peroxygenase From Psathyrella Aberdarensis (Pabupo-II) in Complex with Dodecane also contains other interesting chemical elements:

Magnesium (Mg) 3 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Unspecific Peroxygenase From Psathyrella Aberdarensis (Pabupo-II) in Complex with Dodecane (pdb code 9hea). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 3 binding sites of Iron where determined in the Unspecific Peroxygenase From Psathyrella Aberdarensis (Pabupo-II) in Complex with Dodecane, PDB code: 9hea:
Jump to Iron binding site number: 1; 2; 3;

Iron binding site 1 out of 3 in 9hea

Go back to Iron Binding Sites List in 9hea
Iron binding site 1 out of 3 in the Unspecific Peroxygenase From Psathyrella Aberdarensis (Pabupo-II) in Complex with Dodecane


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Unspecific Peroxygenase From Psathyrella Aberdarensis (Pabupo-II) in Complex with Dodecane within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe401

b:35.2
occ:1.00
 FE A:HEM401 0.0 35.2 1.0
ND A:HEM401 1.9 35.0 1.0
NA A:HEM401 2.0 39.0 1.0
NB A:HEM401 2.1 35.9 1.0
NC A:HEM401 2.1 38.9 1.0
SG A:CYS52 2.2 36.0 1.0
C4D A:HEM401 2.9 34.2 1.0
C1D A:HEM401 2.9 32.4 1.0
C1A A:HEM401 3.0 35.5 1.0
C4C A:HEM401 3.0 38.1 1.0
C1B A:HEM401 3.0 34.7 1.0
C4B A:HEM401 3.0 37.4 1.0
C4A A:HEM401 3.1 36.6 1.0
C1C A:HEM401 3.1 37.3 1.0
C12 A:D12402 3.1 59.8 1.0
CHA A:HEM401 3.4 34.1 1.0
CHD A:HEM401 3.4 35.0 1.0
CB A:CYS52 3.4 37.4 1.0
CHC A:HEM401 3.5 39.4 1.0
CHB A:HEM401 3.5 34.2 1.0
C11 A:D12402 4.1 64.3 1.0
C2A A:HEM401 4.2 38.6 1.0
C3D A:HEM401 4.2 37.7 1.0
C2D A:HEM401 4.2 36.9 1.0
C3A A:HEM401 4.2 37.5 1.0
C3C A:HEM401 4.2 40.4 1.0
C2B A:HEM401 4.2 37.9 1.0
CA A:CYS52 4.3 35.2 1.0
C3B A:HEM401 4.3 37.7 1.0
C2C A:HEM401 4.3 37.1 1.0

Iron binding site 2 out of 3 in 9hea

Go back to Iron Binding Sites List in 9hea
Iron binding site 2 out of 3 in the Unspecific Peroxygenase From Psathyrella Aberdarensis (Pabupo-II) in Complex with Dodecane


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Unspecific Peroxygenase From Psathyrella Aberdarensis (Pabupo-II) in Complex with Dodecane within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe401

b:35.4
occ:1.00
 FE B:HEM401 0.0 35.4 1.0
ND B:HEM401 1.9 37.8 1.0
NA B:HEM401 2.0 35.8 1.0
NC B:HEM401 2.1 37.0 1.0
NB B:HEM401 2.1 38.0 1.0
SG B:CYS52 2.3 40.5 1.0
C4D B:HEM401 2.9 35.2 1.0
C1D B:HEM401 2.9 36.2 1.0
C1A B:HEM401 3.0 34.2 1.0
C4C B:HEM401 3.0 38.5 1.0
C4B B:HEM401 3.0 39.7 1.0
C1B B:HEM401 3.0 36.6 1.0
C4A B:HEM401 3.0 36.9 1.0
C1C B:HEM401 3.1 39.3 1.0
C1 B:D12403 3.2 59.3 1.0
CHA B:HEM401 3.3 33.4 1.0
CHD B:HEM401 3.4 40.4 1.0
CB B:CYS52 3.4 37.0 1.0
C2 B:D12403 3.4 61.4 1.0
CHC B:HEM401 3.4 38.0 1.0
CHB B:HEM401 3.5 34.9 1.0
C2A B:HEM401 4.2 39.7 1.0
C2D B:HEM401 4.2 36.0 1.0
C3D B:HEM401 4.2 36.0 1.0
C3A B:HEM401 4.2 38.0 1.0
C3C B:HEM401 4.2 38.3 1.0
CA B:CYS52 4.2 37.1 1.0
C2B B:HEM401 4.2 37.5 1.0
C2C B:HEM401 4.3 38.0 1.0
C3B B:HEM401 4.3 38.7 1.0
C3 B:D12403 4.9 73.7 1.0

Iron binding site 3 out of 3 in 9hea

Go back to Iron Binding Sites List in 9hea
Iron binding site 3 out of 3 in the Unspecific Peroxygenase From Psathyrella Aberdarensis (Pabupo-II) in Complex with Dodecane


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Unspecific Peroxygenase From Psathyrella Aberdarensis (Pabupo-II) in Complex with Dodecane within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe401

b:41.2
occ:1.00
 FE C:HEM401 0.0 41.2 1.0
ND C:HEM401 1.9 44.1 1.0
NA C:HEM401 2.0 42.6 1.0
NB C:HEM401 2.1 40.8 1.0
NC C:HEM401 2.1 46.9 1.0
SG C:CYS52 2.3 43.7 1.0
CH3 C:ACT404 2.7 65.2 1.0
C4D C:HEM401 2.9 45.3 1.0
C1D C:HEM401 2.9 46.5 1.0
C1A C:HEM401 3.0 44.6 1.0
C4A C:HEM401 3.0 44.1 1.0
C4C C:HEM401 3.0 45.3 1.0
C1B C:HEM401 3.0 41.6 1.0
C4B C:HEM401 3.1 42.1 1.0
C1C C:HEM401 3.1 44.6 1.0
CHA C:HEM401 3.3 45.8 1.0
CHD C:HEM401 3.4 45.3 1.0
CB C:CYS52 3.4 46.5 1.0
CHB C:HEM401 3.4 43.0 1.0
CHC C:HEM401 3.5 44.8 1.0
C C:ACT404 4.1 71.5 1.0
C2A C:HEM401 4.2 50.9 1.0
C3D C:HEM401 4.2 48.7 1.0
C2D C:HEM401 4.2 48.1 1.0
C3A C:HEM401 4.2 49.7 1.0
CA C:CYS52 4.2 47.2 1.0
C3C C:HEM401 4.3 48.4 1.0
C2B C:HEM401 4.3 41.4 1.0
C3B C:HEM401 4.3 43.6 1.0
C2C C:HEM401 4.3 46.4 1.0
O C:ACT404 4.7 79.6 1.0
OXT C:ACT404 4.9 78.4 1.0
CD C:PRO53 5.0 45.9 1.0

Reference:

A.Menes-Rubio, A.Fernandez-Garcia, D.T.Monterrey, P.G.De Santos, I.Sanchez-Moreno, J.Sanz-Aparicio, M.Alcalde. Characterization of Recombinant Unspecific Peroxygenase From Candolleomyces Aberdarensis Through Crystallographic and Substrate Selectivity Studies Chemcatchem 2025.
ISSN: ESSN 1867-3899
DOI: 10.1002/CCTC.202402015
Page generated: Fri Aug 8 06:43:20 2025

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