Iron in PDB 8x1w: CYP725A4 Apo Structure

All present enzymatic activity of CYP725A4 Apo Structure:
1.14.14.176;

The structure of CYP725A4 Apo Structure, PDB code: 8x1w was solved by Z.Chang, Q.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.67 / 2.10
Space group	I 4 3 2
Cell size a, b, c (Å), α, β, γ (°)	196.02, 196.02, 196.02, 90, 90, 90
R / Rfree (%)	23.9 / 26.2

The binding sites of Iron atom in the CYP725A4 Apo Structure (pdb code 8x1w). 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 CYP725A4 Apo Structure, PDB code: 8x1w:

Iron binding site 1 out of 1 in the CYP725A4 Apo Structure


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of CYP725A4 Apo Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:40.8 occ:1.00 FE A:HEM501 0.0 40.8 1.0 NC A:HEM501 2.0 38.5 1.0 ND A:HEM501 2.1 40.5 1.0 NB A:HEM501 2.1 40.4 1.0 NA A:HEM501 2.1 41.4 1.0 SG A:CYS413 2.3 41.3 1.0 C4C A:HEM501 3.0 41.5 1.0 C1C A:HEM501 3.0 43.5 1.0 C1D A:HEM501 3.0 43.5 1.0 C1B A:HEM501 3.1 44.8 1.0 C4B A:HEM501 3.1 45.5 1.0 C4D A:HEM501 3.1 47.8 1.0 C4A A:HEM501 3.1 45.0 1.0 C1A A:HEM501 3.1 46.8 1.0 CB A:CYS413 3.3 45.7 1.0 CHD A:HEM501 3.4 40.1 1.0 CHC A:HEM501 3.4 43.5 1.0 CHB A:HEM501 3.5 43.5 1.0 CHA A:HEM501 3.5 43.9 1.0 CA A:CYS413 3.9 41.1 1.0 C3C A:HEM501 4.2 39.9 1.0 C2C A:HEM501 4.2 40.0 1.0 C2D A:HEM501 4.3 41.0 1.0 C3D A:HEM501 4.3 46.6 1.0 C2B A:HEM501 4.3 45.7 1.0 C3B A:HEM501 4.3 43.5 1.0 C3A A:HEM501 4.4 46.9 1.0 C2A A:HEM501 4.4 49.0 1.0 N A:VAL414 4.5 44.3 1.0 O A:ALA274 4.6 53.7 1.0 C A:CYS413 4.6 44.7 1.0 CB A:ALA274 4.6 48.2 1.0 N A:GLY415 4.7 41.0 1.0

X.Song, Q.Wang, X.Zhu, W.Fang, X.Liu, C.Shi, Z.Chang, H.Jiang, B.Wang. Unraveling the Catalytic Mechanism of Taxadiene-5ALPHA-Hydroxylase From Crystallography and Computational Analyses. Acs Catalysis V. 14 3912 2024.
ISSN: ESSN 2155-5435
DOI: 10.1021/ACSCATAL.3C05807