Iron in PDB 5iki: CYP106A2 with Substrate Abietic Acid

All present enzymatic activity of CYP106A2 with Substrate Abietic Acid:
1.14.15.8;

The structure of CYP106A2 with Substrate Abietic Acid, PDB code: 5iki was solved by S.Janocha, Y.Carius, R.Bernhardt, C.R.D.Lancaster, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	78.73 / 2.40
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	48.910, 57.390, 84.240, 72.37, 75.19, 75.70
R / Rfree (%)	20.1 / 26.1

The binding sites of Iron atom in the CYP106A2 with Substrate Abietic Acid (pdb code 5iki). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the CYP106A2 with Substrate Abietic Acid, PDB code: 5iki:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the CYP106A2 with Substrate Abietic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of CYP106A2 with Substrate Abietic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:38.3 occ:1.00 FE A:HEM501 0.0 38.3 1.0 ND A:HEM501 1.9 37.4 1.0 NA A:HEM501 2.0 36.6 1.0 NC A:HEM501 2.1 40.8 1.0 NB A:HEM501 2.1 37.0 1.0 SG A:CYS355 2.2 44.8 1.0 C1D A:HEM501 2.9 41.6 1.0 C4D A:HEM501 2.9 37.5 1.0 C1A A:HEM501 3.0 37.6 1.0 C4A A:HEM501 3.0 35.2 1.0 C4B A:HEM501 3.0 36.4 1.0 C4C A:HEM501 3.0 42.9 1.0 C1B A:HEM501 3.1 39.1 1.0 C1C A:HEM501 3.1 39.9 1.0 CHA A:HEM501 3.4 37.5 1.0 CHD A:HEM501 3.4 42.4 1.0 CB A:CYS355 3.4 49.1 1.0 CHC A:HEM501 3.4 37.6 1.0 CHB A:HEM501 3.5 37.1 1.0 CA A:CYS355 4.1 41.8 1.0 C2A A:HEM501 4.2 39.4 1.0 C3A A:HEM501 4.2 35.4 1.0 C2D A:HEM501 4.2 39.7 1.0 C3D A:HEM501 4.2 36.5 1.0 C2C A:HEM501 4.3 42.6 1.0 C3C A:HEM501 4.3 42.0 1.0 C2B A:HEM501 4.3 34.8 1.0 C3B A:HEM501 4.3 37.1 1.0 O A:ALA243 4.3 40.0 1.0 CB A:ALA243 4.8 37.3 1.0 N A:GLY357 4.8 36.9 1.0 N A:LEU356 4.8 37.5 1.0 C A:CYS355 4.8 39.0 1.0 C A:ALA243 5.0 39.3 1.0

Iron binding site 2 out of 2 in the CYP106A2 with Substrate Abietic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of CYP106A2 with Substrate Abietic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:43.0 occ:1.00 FE B:HEM501 0.0 43.0 1.0 ND B:HEM501 1.9 45.1 1.0 NA B:HEM501 2.0 47.5 1.0 NB B:HEM501 2.1 44.3 1.0 NC B:HEM501 2.1 55.6 1.0 SG B:CYS355 2.3 47.1 1.0 C1D B:HEM501 2.9 49.0 1.0 C4D B:HEM501 2.9 45.6 1.0 C1A B:HEM501 3.0 46.5 1.0 C4B B:HEM501 3.0 50.1 1.0 C1B B:HEM501 3.0 48.2 1.0 C4A B:HEM501 3.1 45.9 1.0 C4C B:HEM501 3.1 50.3 1.0 C1C B:HEM501 3.1 57.8 1.0 C16 B:A9H502 3.3 72.5 1.0 CHA B:HEM501 3.4 44.5 1.0 CHD B:HEM501 3.4 48.2 1.0 CB B:CYS355 3.4 52.6 1.0 CHC B:HEM501 3.4 56.5 1.0 CHB B:HEM501 3.5 46.9 1.0 C15 B:A9H502 4.1 75.9 1.0 CA B:CYS355 4.1 52.2 1.0 C2D B:HEM501 4.2 46.9 1.0 C3D B:HEM501 4.2 45.5 1.0 C2A B:HEM501 4.2 45.9 1.0 C3A B:HEM501 4.2 48.9 1.0 C2B B:HEM501 4.3 44.2 1.0 C3B B:HEM501 4.3 49.0 1.0 C2C B:HEM501 4.3 59.4 1.0 C3C B:HEM501 4.3 57.3 1.0 C17 B:A9H502 4.5 77.9 1.0 C18 B:A9H502 4.8 78.6 1.0 C B:CYS355 4.9 51.1 1.0 N B:LEU356 4.9 51.6 1.0 N B:GLY357 4.9 47.8 1.0

S.Janocha, Y.Carius, M.Hutter, C.R.Lancaster, R.Bernhardt. Crystal Structure of CYP106A2 in Substrate-Free and Substrate-Bound Form. Chembiochem V. 17 852 2016.
ISSN: ESSN 1439-7633
PubMed: 26864272
DOI: 10.1002/CBIC.201500524