Iron in PDB 8s1j: Crystal Structure of T-Anethole Oxygenase From Stenotrophomonas Maltophilia

The structure of Crystal Structure of T-Anethole Oxygenase From Stenotrophomonas Maltophilia, PDB code: 8s1j was solved by H.J.Rozeboom, M.W.Fraaije, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	58.80 / 1.83
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	51.254, 96.135, 78.311, 90, 108.66, 90
R / Rfree (%)	19.2 / 22.8

The structure of Crystal Structure of T-Anethole Oxygenase From Stenotrophomonas Maltophilia also contains other interesting chemical elements:

Chlorine

(Cl)

3 atoms

The binding sites of Iron atom in the Crystal Structure of T-Anethole Oxygenase From Stenotrophomonas Maltophilia (pdb code 8s1j). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of T-Anethole Oxygenase From Stenotrophomonas Maltophilia, PDB code: 8s1j:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of T-Anethole Oxygenase From Stenotrophomonas Maltophilia


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of T-Anethole Oxygenase From Stenotrophomonas Maltophilia within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:31.3 occ:1.00 FE A:HEM401 0.0 31.3 1.0 ND A:HEM401 1.9 30.4 1.0 NA A:HEM401 2.0 30.0 1.0 NC A:HEM401 2.1 34.4 1.0 NB A:HEM401 2.1 33.6 1.0 NE2 A:HIS121 2.2 22.3 1.0 C1D A:HEM401 2.9 28.9 1.0 O A:HOH633 2.9 38.2 1.0 C4D A:HEM401 2.9 26.7 1.0 C1A A:HEM401 3.0 29.5 1.0 C4C A:HEM401 3.0 37.0 1.0 C1B A:HEM401 3.0 32.4 1.0 C4A A:HEM401 3.0 28.5 1.0 C4B A:HEM401 3.0 35.1 1.0 C1C A:HEM401 3.1 36.3 1.0 CE1 A:HIS121 3.1 23.4 1.0 CD2 A:HIS121 3.2 22.9 1.0 CHD A:HEM401 3.4 31.7 1.0 CHA A:HEM401 3.4 26.9 1.0 CHB A:HEM401 3.4 31.0 1.0 CHC A:HEM401 3.5 34.9 1.0 C2D A:HEM401 4.2 27.8 1.0 C3A A:HEM401 4.2 28.5 1.0 C3D A:HEM401 4.2 28.4 1.0 C2A A:HEM401 4.2 28.5 1.0 C3C A:HEM401 4.2 39.4 1.0 ND1 A:HIS121 4.2 22.3 1.0 NH2 A:ARG89 4.2 30.4 1.0 C2B A:HEM401 4.3 34.0 1.0 C2C A:HEM401 4.3 37.9 1.0 C3B A:HEM401 4.3 36.0 1.0 CG A:HIS121 4.3 23.2 1.0 CE1 A:PHE132 4.8 27.3 1.0 CG1 A:VAL117 4.9 20.5 1.0 CE A:MET75 5.0 26.8 1.0

Iron binding site 2 out of 2 in the Crystal Structure of T-Anethole Oxygenase From Stenotrophomonas Maltophilia


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of T-Anethole Oxygenase From Stenotrophomonas Maltophilia within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe401 b:32.1 occ:1.00 FE B:HEM401 0.0 32.1 1.0 ND B:HEM401 1.9 30.9 1.0 NA B:HEM401 2.0 30.1 1.0 NC B:HEM401 2.1 36.5 1.0 NB B:HEM401 2.1 40.2 1.0 NE2 B:HIS121 2.1 25.2 1.0 O B:HOH620 2.8 34.9 1.0 C4D B:HEM401 2.9 28.4 1.0 C1D B:HEM401 2.9 31.2 1.0 C1A B:HEM401 3.0 28.9 1.0 C4C B:HEM401 3.0 38.0 1.0 C1B B:HEM401 3.1 36.7 1.0 C4B B:HEM401 3.1 39.4 1.0 C4A B:HEM401 3.1 30.9 1.0 C1C B:HEM401 3.1 39.9 1.0 CE1 B:HIS121 3.1 26.6 1.0 CD2 B:HIS121 3.1 25.5 1.0 CHA B:HEM401 3.3 29.3 1.0 CHD B:HEM401 3.4 33.7 1.0 CHC B:HEM401 3.4 41.9 1.0 CHB B:HEM401 3.5 33.3 1.0 C3D B:HEM401 4.2 27.7 1.0 C2D B:HEM401 4.2 28.9 1.0 C2A B:HEM401 4.2 30.6 1.0 ND1 B:HIS121 4.2 23.6 1.0 C3A B:HEM401 4.2 29.7 1.0 C3C B:HEM401 4.2 42.5 1.0 C2C B:HEM401 4.3 41.3 1.0 C2B B:HEM401 4.3 42.0 1.0 CG B:HIS121 4.3 25.5 1.0 C3B B:HEM401 4.3 45.0 1.0 NH2 B:ARG89 4.4 35.8 1.0 CE1 B:PHE132 4.7 29.1 1.0 CG1 B:VAL117 4.8 22.8 1.0

N.N.Purwani, H.J.Rozeboom, V.P.Willers, H.J.Wijma, M.W.Fraaije. Discovery of A New Class of Bacterial Heme-Containing Cc Cleaving Oxygenases. N Biotechnol V. 83 82 2024.
ISSN: ESSN 1876-4347
PubMed: 39053683
DOI: 10.1016/J.NBT.2024.07.002