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Iron in PDB 9he7: Unspecific Peroxygenase From Psathyrella Aberdarensis (Pabupo-II) in Complex with Myristic Acid

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

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

Protein crystallography data

The structure of Unspecific Peroxygenase From Psathyrella Aberdarensis (Pabupo-II) in Complex with Myristic Acid, PDB code: 9he7 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) 49.18 / 2.00
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 271.96, 74.864, 105.826, 90, 111.81, 90
R / Rfree (%) 17.7 / 19.6

Other elements in 9he7:

The structure of Unspecific Peroxygenase From Psathyrella Aberdarensis (Pabupo-II) in Complex with Myristic Acid 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 Myristic Acid (pdb code 9he7). 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 Myristic Acid, PDB code: 9he7:
Jump to Iron binding site number: 1; 2; 3;

Iron binding site 1 out of 3 in 9he7

Go back to Iron Binding Sites List in 9he7
Iron binding site 1 out of 3 in the Unspecific Peroxygenase From Psathyrella Aberdarensis (Pabupo-II) in Complex with Myristic Acid


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 Myristic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe406

b:24.9
occ:1.00
 FE A:HEM406 0.0 24.9 1.0
ND A:HEM406 1.9 23.0 1.0
NA A:HEM406 2.0 23.9 1.0
NB A:HEM406 2.0 24.3 1.0
NC A:HEM406 2.1 24.4 1.0
SG A:CYS52 2.3 28.3 1.0
O2 A:MYR401 2.5 69.5 0.5
C4D A:HEM406 3.0 25.2 1.0
C1D A:HEM406 3.0 25.4 1.0
C1A A:HEM406 3.0 24.7 1.0
C1B A:HEM406 3.0 27.0 1.0
C4B A:HEM406 3.0 27.6 1.0
C4C A:HEM406 3.0 25.9 1.0
C4A A:HEM406 3.1 25.7 1.0
C1C A:HEM406 3.1 26.5 1.0
C14 A:MYR401 3.3 87.8 0.5
CB A:CYS52 3.4 28.5 1.0
CHA A:HEM406 3.4 25.9 1.0
CHD A:HEM406 3.4 24.7 1.0
CHB A:HEM406 3.4 25.2 1.0
CHC A:HEM406 3.5 26.9 1.0
C1 A:MYR401 3.6 73.8 0.5
O1 A:MYR401 3.9 63.1 0.5
C13 A:MYR401 4.0 87.7 0.5
CA A:CYS52 4.2 26.7 1.0
C3D A:HEM406 4.2 25.5 1.0
C2A A:HEM406 4.2 25.4 1.0
C3C A:HEM406 4.2 25.2 1.0
C2D A:HEM406 4.2 24.6 1.0
C2B A:HEM406 4.2 26.1 1.0
C3A A:HEM406 4.3 25.5 1.0
C3B A:HEM406 4.3 28.0 1.0
C2C A:HEM406 4.3 26.2 1.0
CD A:PRO53 4.9 28.5 1.0
C2 A:MYR401 4.9 76.1 0.5
C A:CYS52 4.9 26.4 1.0

Iron binding site 2 out of 3 in 9he7

Go back to Iron Binding Sites List in 9he7
Iron binding site 2 out of 3 in the Unspecific Peroxygenase From Psathyrella Aberdarensis (Pabupo-II) in Complex with Myristic Acid


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 Myristic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe406

b:27.5
occ:1.00
 FE B:HEM406 0.0 27.5 1.0
ND B:HEM406 1.9 27.9 1.0
NA B:HEM406 2.0 25.5 1.0
NC B:HEM406 2.0 27.6 1.0
NB B:HEM406 2.1 29.0 1.0
SG B:CYS52 2.4 32.4 1.0
C1D B:HEM406 2.9 27.4 1.0
C4D B:HEM406 2.9 27.0 1.0
C1A B:HEM406 3.0 29.0 1.0
C4C B:HEM406 3.0 29.9 1.0
C4B B:HEM406 3.0 29.3 1.0
C4A B:HEM406 3.1 29.4 1.0
C1B B:HEM406 3.1 27.1 1.0
C1C B:HEM406 3.1 29.6 1.0
C13 B:MYR401 3.2 123.7 0.5
CHD B:HEM406 3.4 30.5 1.0
CHA B:HEM406 3.4 30.7 1.0
O2 B:MYR401 3.4 53.0 0.5
CB B:CYS52 3.4 28.1 1.0
CHC B:HEM406 3.5 29.3 1.0
CHB B:HEM406 3.5 28.4 1.0
C14 B:MYR401 4.1 124.6 0.5
C2D B:HEM406 4.2 27.7 1.0
C1 B:MYR401 4.2 49.0 0.5
C3D B:HEM406 4.2 25.9 1.0
CA B:CYS52 4.2 29.4 1.0
C2A B:HEM406 4.2 29.2 1.0
C3C B:HEM406 4.2 30.1 1.0
C3A B:HEM406 4.2 27.9 1.0
O1 B:MYR401 4.2 48.2 0.5
C2C B:HEM406 4.2 29.1 1.0
C2B B:HEM406 4.3 28.0 1.0
C3B B:HEM406 4.3 28.2 1.0
C12 B:MYR401 4.3 126.8 0.5
CD B:PRO53 4.9 28.7 1.0
C B:CYS52 4.9 28.4 1.0

Iron binding site 3 out of 3 in 9he7

Go back to Iron Binding Sites List in 9he7
Iron binding site 3 out of 3 in the Unspecific Peroxygenase From Psathyrella Aberdarensis (Pabupo-II) in Complex with Myristic Acid


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 Myristic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe403

b:31.6
occ:1.00
 FE C:HEM403 0.0 31.6 1.0
ND C:HEM403 1.9 32.6 1.0
NA C:HEM403 2.0 32.1 1.0
NC C:HEM403 2.1 28.8 1.0
NB C:HEM403 2.1 30.1 1.0
SG C:CYS52 2.4 36.8 1.0
C4D C:HEM403 2.9 33.8 1.0
C1D C:HEM403 2.9 35.5 1.0
C1A C:HEM403 3.0 33.0 1.0
C4C C:HEM403 3.0 34.3 1.0
C4B C:HEM403 3.1 30.7 1.0
C4A C:HEM403 3.1 34.2 1.0
C1B C:HEM403 3.1 33.8 1.0
C1C C:HEM403 3.1 31.0 1.0
C13 C:MYR401 3.3 84.7 0.9
CHA C:HEM403 3.3 34.9 1.0
CHD C:HEM403 3.4 33.4 1.0
CB C:CYS52 3.5 32.9 1.0
CHB C:HEM403 3.5 32.1 1.0
CHC C:HEM403 3.5 30.9 1.0
C14 C:MYR401 3.9 84.7 0.9
C3D C:HEM403 4.2 33.8 1.0
C2D C:HEM403 4.2 33.5 1.0
C2A C:HEM403 4.2 35.5 1.0
CA C:CYS52 4.2 36.0 1.0
C3A C:HEM403 4.2 33.5 1.0
C3C C:HEM403 4.2 30.9 1.0
C2B C:HEM403 4.3 29.8 1.0
C3B C:HEM403 4.3 31.3 1.0
C2C C:HEM403 4.3 31.2 1.0
C12 C:MYR401 4.5 85.2 0.9
CD C:PRO53 4.9 32.5 1.0
C C:CYS52 4.9 31.0 1.0
OE2 C:GLU212 5.0 38.0 0.5

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 06:42:42 2025

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