Iron in PDB 8glz: Crystal Structure of T252E-CYP199A4 in Complex with 4-Hydroxybenzoic Acid. Crystal Was Initially Co-Crystallised with 4-Methoxybenzoic Acid and Soaked with 4 Mm Hydrogen Peroxide

The structure of Crystal Structure of T252E-CYP199A4 in Complex with 4-Hydroxybenzoic Acid. Crystal Was Initially Co-Crystallised with 4-Methoxybenzoic Acid and Soaked with 4 Mm Hydrogen Peroxide, PDB code: 8glz was solved by J.H.Z.Lee, J.B.Bruning, S.G.Bell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.14 / 2.02
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	41.168, 51.615, 79.456, 90, 92.15, 90
R / Rfree (%)	19.5 / 24.7

The structure of Crystal Structure of T252E-CYP199A4 in Complex with 4-Hydroxybenzoic Acid. Crystal Was Initially Co-Crystallised with 4-Methoxybenzoic Acid and Soaked with 4 Mm Hydrogen Peroxide also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Iron atom in the Crystal Structure of T252E-CYP199A4 in Complex with 4-Hydroxybenzoic Acid. Crystal Was Initially Co-Crystallised with 4-Methoxybenzoic Acid and Soaked with 4 Mm Hydrogen Peroxide (pdb code 8glz). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total only one binding site of Iron was determined in the Crystal Structure of T252E-CYP199A4 in Complex with 4-Hydroxybenzoic Acid. Crystal Was Initially Co-Crystallised with 4-Methoxybenzoic Acid and Soaked with 4 Mm Hydrogen Peroxide, PDB code: 8glz:

Iron binding site 1 out of 1 in the Crystal Structure of T252E-CYP199A4 in Complex with 4-Hydroxybenzoic Acid. Crystal Was Initially Co-Crystallised with 4-Methoxybenzoic Acid and Soaked with 4 Mm Hydrogen Peroxide


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 T252E-CYP199A4 in Complex with 4-Hydroxybenzoic Acid. Crystal Was Initially Co-Crystallised with 4-Methoxybenzoic Acid and Soaked with 4 Mm Hydrogen Peroxide within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:21.7 occ:1.00 FE A:HEM501 0.0 21.7 1.0 NC A:HEM501 2.0 22.4 1.0 ND A:HEM501 2.1 21.1 1.0 NB A:HEM501 2.1 21.4 1.0 NA A:HEM501 2.1 23.6 1.0 O A:HOH647 2.2 23.0 0.5 SG A:CYS358 2.4 20.9 1.0 C4C A:HEM501 3.0 23.6 1.0 C1C A:HEM501 3.0 19.9 1.0 C1D A:HEM501 3.0 23.3 1.0 C4B A:HEM501 3.1 23.3 1.0 C1A A:HEM501 3.1 21.8 1.0 C4A A:HEM501 3.1 20.6 1.0 C4D A:HEM501 3.1 21.4 1.0 C1B A:HEM501 3.1 23.4 1.0 CB A:CYS358 3.3 19.9 1.0 CHD A:HEM501 3.4 20.5 1.0 CHC A:HEM501 3.4 18.6 1.0 CHA A:HEM501 3.4 22.6 1.0 CHB A:HEM501 3.5 20.9 1.0 CA A:CYS358 3.9 16.8 1.0 OE2 A:GLU252 4.2 23.1 1.0 C2C A:HEM501 4.2 18.7 1.0 C3C A:HEM501 4.2 21.5 1.0 C2D A:HEM501 4.3 21.0 1.0 C3B A:HEM501 4.3 20.1 1.0 C2A A:HEM501 4.3 22.0 1.0 C3A A:HEM501 4.3 20.5 1.0 C2B A:HEM501 4.3 21.0 1.0 C3D A:HEM501 4.3 20.0 1.0 O4 A:PHB502 4.7 22.7 0.5 CB A:ALA248 4.7 22.6 1.0 C A:CYS358 4.8 19.9 1.0 N A:GLY360 4.8 17.2 1.0 C3 A:PHB502 4.9 22.7 0.5 N A:VAL359 4.9 20.9 1.0

J.H.Z.Lee, J.B.Bruning, S.G.Bell. An in Crystallo Reaction with An Engineered Cytochrome P450 Peroxygenase. Chemistry 03335 2023.
ISSN: ISSN 0947-6539
PubMed: 37971151
DOI: 10.1002/CHEM.202303335