Iron in PDB 8ws4: Crystal Structure of the CYP199A4 Mutant F182A in Complex with 4- Methoxybenzoic Acid

The structure of Crystal Structure of the CYP199A4 Mutant F182A in Complex with 4- Methoxybenzoic Acid, PDB code: 8ws4 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)	30.38 / 1.53
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	44.674, 51.829, 78.959, 90, 93.15, 90
R / Rfree (%)	15.5 / 17.6

The binding sites of Iron atom in the Crystal Structure of the CYP199A4 Mutant F182A in Complex with 4- Methoxybenzoic Acid (pdb code 8ws4). 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 F182A in Complex with 4- Methoxybenzoic Acid, PDB code: 8ws4:

Iron binding site 1 out of 1 in the Crystal Structure of the CYP199A4 Mutant F182A 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 F182A in Complex with 4- Methoxybenzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:11.4 occ:1.00 FE A:HEM501 0.0 11.4 1.0 ND A:HEM501 2.0 9.1 1.0 NB A:HEM501 2.1 8.9 1.0 NC A:HEM501 2.1 11.2 1.0 NA A:HEM501 2.1 10.8 1.0 O A:HOH823 2.3 19.5 0.8 SG A:CYS358 2.4 13.8 1.0 C4B A:HEM501 3.0 11.2 1.0 C1C A:HEM501 3.0 9.4 1.0 C4D A:HEM501 3.0 10.9 1.0 C1A A:HEM501 3.1 10.1 1.0 C1D A:HEM501 3.1 9.9 1.0 C4C A:HEM501 3.1 10.9 1.0 C1B A:HEM501 3.1 10.7 1.0 C4A A:HEM501 3.1 10.3 1.0 CHC A:HEM501 3.4 11.7 1.0 CB A:CYS358 3.4 11.4 1.0 CHA A:HEM501 3.4 11.8 1.0 CHD A:HEM501 3.4 9.7 1.0 CHB A:HEM501 3.5 11.1 1.0 C8 A:ANN502 3.9 23.7 1.0 O A:HOH624 4.0 18.1 1.0 CA A:CYS358 4.0 11.5 1.0 C2C A:HEM501 4.3 9.9 1.0 C3D A:HEM501 4.3 12.3 1.0 C3B A:HEM501 4.3 10.9 1.0 C2D A:HEM501 4.3 10.9 1.0 C3C A:HEM501 4.3 11.5 1.0 C2B A:HEM501 4.3 9.6 1.0 C2A A:HEM501 4.3 10.8 1.0 C3A A:HEM501 4.3 11.3 1.0 C A:CYS358 4.7 11.1 1.0 N A:GLY360 4.8 12.0 1.0 CB A:ALA248 4.9 12.7 1.0 N A:VAL359 4.9 9.7 1.0

P.Zhao, Y.Jiang, Q.Wang, J.Chen, F.Yao, Z.Cong. Crucial Gating Residues Govern the Enhancement of Peroxygenase Activity in An Engineered Cytochrome P450 O -Demethylase. Chem Sci V. 15 8062 2024.
ISSN: ISSN 2041-6520
PubMed: 38817576
DOI: 10.1039/D4SC02418D