Iron in PDB 8hgc: Crystal Structure of the CYP199A4 Mutant F182T in Complex with 4- Methoxybenzoic Acid

The structure of Crystal Structure of the CYP199A4 Mutant F182T in Complex with 4- Methoxybenzoic Acid, PDB code: 8hgc was solved by Y.Jiang, Z.Cong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.28 / 1.72
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	44.326, 51.672, 79.158, 90, 92.55, 90
R / Rfree (%)	15.6 / 17.7

The binding sites of Iron atom in the Crystal Structure of the CYP199A4 Mutant F182T in Complex with 4- Methoxybenzoic Acid (pdb code 8hgc). 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 the CYP199A4 Mutant F182T in Complex with 4- Methoxybenzoic Acid, PDB code: 8hgc:

Iron binding site 1 out of 1 in the Crystal Structure of the CYP199A4 Mutant F182T in Complex with 4- Methoxybenzoic Acid


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 the CYP199A4 Mutant F182T in Complex with 4- Methoxybenzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:13.9 occ:1.00 FE A:HEM501 0.0 13.9 1.0 ND A:HEM501 2.0 13.2 1.0 NC A:HEM501 2.0 14.4 1.0 NB A:HEM501 2.1 10.3 1.0 NA A:HEM501 2.1 15.0 1.0 O A:HOH709 2.3 14.9 1.0 SG A:CYS358 2.5 14.7 1.0 C1D A:HEM501 3.0 15.2 1.0 C4C A:HEM501 3.0 13.4 1.0 C4D A:HEM501 3.0 13.4 1.0 C1C A:HEM501 3.1 12.6 1.0 C4B A:HEM501 3.1 13.1 1.0 C4A A:HEM501 3.1 12.0 1.0 C1A A:HEM501 3.1 13.8 1.0 C1B A:HEM501 3.1 12.4 1.0 CB A:CYS358 3.3 11.9 1.0 CHD A:HEM501 3.4 14.6 1.0 CHA A:HEM501 3.4 14.3 1.0 CHC A:HEM501 3.4 11.2 1.0 CHB A:HEM501 3.4 12.4 1.0 CA A:CYS358 4.1 12.2 1.0 O A:HOH637 4.2 15.6 1.0 C2D A:HEM501 4.2 12.6 1.0 C3D A:HEM501 4.3 12.8 1.0 C2C A:HEM501 4.3 13.7 1.0 C3C A:HEM501 4.3 12.2 1.0 C3A A:HEM501 4.3 14.0 1.0 C3B A:HEM501 4.3 11.6 1.0 C2B A:HEM501 4.3 12.6 1.0 C2A A:HEM501 4.3 12.7 1.0 O3 A:ANN502 4.7 16.1 1.0 C A:CYS358 4.8 14.1 1.0 CB A:ALA248 4.9 13.1 1.0 C6 A:ANN502 4.9 15.0 1.0 N A:GLY360 5.0 12.3 1.0

P.Zhao, F.Kong, Y.Jiang, X.Qin, X.Tian, Z.Cong. Enabling Peroxygenase Activity in Cytochrome P450 Monooxygenases By Engineering Hydrogen Peroxide Tunnels. J.Am.Chem.Soc. V. 145 5506 2023.
ISSN: ESSN 1520-5126
PubMed: 36790023
DOI: 10.1021/JACS.3C00195