Iron in PDB 8b2p: CYP153A71 From Acinetobacter Dieselolei Bound to Octanoic Acid

The structure of CYP153A71 From Acinetobacter Dieselolei Bound to Octanoic Acid, PDB code: 8b2p was solved by D.J.Opperman, C.Tolmie, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.11 / 1.95
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	57.661, 76.817, 107.344, 90, 90.53, 90
R / Rfree (%)	22.9 / 27.1

The binding sites of Iron atom in the CYP153A71 From Acinetobacter Dieselolei Bound to Octanoic Acid (pdb code 8b2p). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the CYP153A71 From Acinetobacter Dieselolei Bound to Octanoic Acid, PDB code: 8b2p:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the CYP153A71 From Acinetobacter Dieselolei Bound to Octanoic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of CYP153A71 From Acinetobacter Dieselolei Bound to Octanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe500 b:25.3 occ:1.00 FE A:HEM500 0.0 25.3 1.0 ND A:HEM500 1.9 15.5 1.0 NA A:HEM500 2.0 19.1 1.0 NB A:HEM500 2.1 14.7 1.0 NC A:HEM500 2.1 19.4 1.0 SG A:CYS418 2.3 31.5 1.0 O A:HOH621 2.6 34.5 1.0 C1D A:HEM500 2.9 19.5 1.0 C4D A:HEM500 2.9 16.7 1.0 C1A A:HEM500 3.0 22.3 1.0 C4C A:HEM500 3.0 19.1 1.0 C1B A:HEM500 3.0 17.4 1.0 C4A A:HEM500 3.0 22.4 1.0 C4B A:HEM500 3.0 20.1 1.0 C1C A:HEM500 3.1 23.5 1.0 CHD A:HEM500 3.4 19.1 1.0 CHA A:HEM500 3.4 20.2 1.0 CHB A:HEM500 3.4 19.2 1.0 CB A:CYS418 3.4 26.6 1.0 CHC A:HEM500 3.5 26.1 1.0 CA A:CYS418 4.0 32.2 1.0 O A:GLY307 4.1 27.9 1.0 C2D A:HEM500 4.2 21.8 1.0 C3D A:HEM500 4.2 20.1 1.0 C3A A:HEM500 4.2 26.4 1.0 C2A A:HEM500 4.2 24.4 1.0 C3C A:HEM500 4.3 25.1 1.0 C2B A:HEM500 4.3 22.7 1.0 C2C A:HEM500 4.3 19.8 1.0 C3B A:HEM500 4.3 22.8 1.0 N A:MET419 4.6 37.7 1.0 C A:CYS418 4.7 38.1 1.0 C A:GLY307 4.7 35.2 1.0 N A:GLY420 4.7 27.8 1.0 C8 A:OCA501 4.8 47.2 0.8 CA A:GLY307 4.8 34.2 1.0

Iron binding site 2 out of 2 in the CYP153A71 From Acinetobacter Dieselolei Bound to Octanoic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of CYP153A71 From Acinetobacter Dieselolei Bound to Octanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe500 b:23.2 occ:1.00 FE B:HEM500 0.0 23.2 1.0 ND B:HEM500 1.9 14.9 1.0 NA B:HEM500 2.0 17.3 1.0 NC B:HEM500 2.1 20.1 1.0 NB B:HEM500 2.1 16.3 1.0 SG B:CYS418 2.3 25.7 1.0 C4D B:HEM500 2.9 15.8 1.0 C1D B:HEM500 2.9 16.3 1.0 C1A B:HEM500 3.0 20.4 1.0 C4C B:HEM500 3.0 18.2 1.0 C4A B:HEM500 3.0 21.4 1.0 C1B B:HEM500 3.0 18.0 1.0 C4B B:HEM500 3.0 20.6 1.0 C1C B:HEM500 3.1 25.7 1.0 CHA B:HEM500 3.4 18.9 1.0 CHD B:HEM500 3.4 19.2 1.0 CB B:CYS418 3.4 29.8 1.0 CHB B:HEM500 3.4 22.9 1.0 CHC B:HEM500 3.5 22.0 1.0 C8 B:OCA501 3.8 50.5 0.8 CA B:CYS418 4.0 26.7 1.0 O B:GLY307 4.1 34.6 1.0 C2A B:HEM500 4.2 25.1 1.0 C3A B:HEM500 4.2 23.3 1.0 C3D B:HEM500 4.2 19.1 1.0 C2D B:HEM500 4.2 17.4 1.0 C3C B:HEM500 4.2 24.8 1.0 C2C B:HEM500 4.3 23.3 1.0 C2B B:HEM500 4.3 21.5 1.0 C3B B:HEM500 4.3 19.6 1.0 N B:MET419 4.6 30.2 1.0 C B:CYS418 4.7 28.5 1.0 C B:GLY307 4.7 33.6 1.0 N B:GLY420 4.8 22.8 1.0 CA B:GLY307 4.8 32.0 1.0

C.L.Jacobs, R.Do Aido-Machado, C.Tolmie, M.S.Smit, D.J.Opperman. CYP153A71 From Alcanivorax Dieselolei: Oxidation Beyond Monoterminal Hydroxylation of N-Alkanes Catalysts 2022.
ISSN: ESSN 2073-4344
DOI: 10.3390/CATAL12101213