Iron in PDB 8jnq: Crystal Structure of Cytochrome P450 Cfta From Streptomyces Torulosus Nrrl B-3889, in Complex with A Substrate Compound C

The structure of Crystal Structure of Cytochrome P450 Cfta From Streptomyces Torulosus Nrrl B-3889, in Complex with A Substrate Compound C, PDB code: 8jnq was solved by P.Jiang, L.P.Zhang, C.S.Zhang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.47 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.73, 68.436, 108.262, 90, 90, 90
R / Rfree (%)	18.8 / 23.1

The structure of Crystal Structure of Cytochrome P450 Cfta From Streptomyces Torulosus Nrrl B-3889, in Complex with A Substrate Compound C also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Iron atom in the Crystal Structure of Cytochrome P450 Cfta From Streptomyces Torulosus Nrrl B-3889, in Complex with A Substrate Compound C (pdb code 8jnq). 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 Cytochrome P450 Cfta From Streptomyces Torulosus Nrrl B-3889, in Complex with A Substrate Compound C, PDB code: 8jnq:

Iron binding site 1 out of 1 in the Crystal Structure of Cytochrome P450 Cfta From Streptomyces Torulosus Nrrl B-3889, in Complex with A Substrate Compound C


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 Cytochrome P450 Cfta From Streptomyces Torulosus Nrrl B-3889, in Complex with A Substrate Compound C within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe402 b:14.7 occ:1.00 FE A:HEM402 0.0 14.7 1.0 NC A:HEM402 2.0 13.7 1.0 NB A:HEM402 2.1 13.2 1.0 NA A:HEM402 2.1 13.7 1.0 ND A:HEM402 2.1 12.5 1.0 SG A:CYS345 2.3 15.3 1.0 C4C A:HEM402 3.0 16.8 1.0 C1C A:HEM402 3.0 12.7 1.0 C1D A:HEM402 3.1 13.8 1.0 C4A A:HEM402 3.1 14.8 1.0 C1B A:HEM402 3.1 12.6 1.0 C4B A:HEM402 3.1 13.4 1.0 C1A A:HEM402 3.1 14.1 1.0 C4D A:HEM402 3.1 15.3 1.0 CB A:CYS345 3.2 14.1 1.0 CHD A:HEM402 3.4 12.2 1.0 CHC A:HEM402 3.4 15.4 1.0 CHB A:HEM402 3.4 13.7 1.0 CHA A:HEM402 3.5 14.8 1.0 CA A:CYS345 4.0 13.2 1.0 C7 A:EIU401 4.1 14.6 1.0 C3C A:HEM402 4.2 13.8 1.0 C2C A:HEM402 4.2 14.2 1.0 C6 A:EIU401 4.3 16.3 1.0 C3A A:HEM402 4.3 13.9 1.0 C2B A:HEM402 4.3 12.4 1.0 C2D A:HEM402 4.3 13.6 1.0 C2A A:HEM402 4.3 13.9 1.0 C3B A:HEM402 4.3 12.4 1.0 C3D A:HEM402 4.3 16.1 1.0 HHD A:HEM402 4.4 14.6 1.0 HHC A:HEM402 4.4 18.4 1.0 HHB A:HEM402 4.4 16.4 1.0 HHA A:HEM402 4.4 17.7 1.0 N A:GLY347 4.6 15.5 1.0 C9 A:EIU401 4.6 16.6 1.0 C A:CYS345 4.7 13.8 1.0 N A:VAL346 4.8 15.9 1.0 C4 A:EIU401 4.9 19.5 1.0 CA A:GLY347 4.9 13.5 1.0

P.Jiang, H.Jin, G.Zhang, W.Zhang, W.Liu, Y.Zhu, C.Zhang, L.Zhang. A Mechanistic Understanding of the Distinct Regio- and Chemoselectivity of Multifunctional P450S By Structural Comparison of Ikad and Cfta Complexed with Common Substrates. Angew.Chem.Int.Ed.Engl. 10728 2023.
ISSN: ESSN 1521-3773
PubMed: 37917570
DOI: 10.1002/ANIE.202310728