Iron in PDB 8tnk: The Crystal Structure of the T252E Mutant of CYP199A4 Bound to 4- Benzylbenzoic Acid

The structure of The Crystal Structure of the T252E Mutant of CYP199A4 Bound to 4- Benzylbenzoic Acid, PDB code: 8tnk was solved by M.N.Podgorski, S.G.Bell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.15 / 1.79
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	44.193, 51.59, 79.208, 90, 92.44, 90
R / Rfree (%)	18.3 / 20.8

The structure of The Crystal Structure of the T252E Mutant of CYP199A4 Bound to 4- Benzylbenzoic Acid also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Iron atom in the The Crystal Structure of the T252E Mutant of CYP199A4 Bound to 4- Benzylbenzoic Acid (pdb code 8tnk). 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 The Crystal Structure of the T252E Mutant of CYP199A4 Bound to 4- Benzylbenzoic Acid, PDB code: 8tnk:

Iron binding site 1 out of 1 in the The Crystal Structure of the T252E Mutant of CYP199A4 Bound to 4- Benzylbenzoic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of The Crystal Structure of the T252E Mutant of CYP199A4 Bound to 4- Benzylbenzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:14.1 occ:1.00 FE A:HEM502 0.0 14.1 1.0 NC A:HEM502 2.0 12.9 1.0 NB A:HEM502 2.0 10.7 1.0 ND A:HEM502 2.0 11.7 1.0 NA A:HEM502 2.1 11.7 1.0 O A:HOH602 2.3 21.8 0.9 SG A:CYS358 2.3 15.5 1.0 C1C A:HEM502 3.0 14.3 1.0 C4C A:HEM502 3.0 12.9 1.0 C4B A:HEM502 3.0 12.3 1.0 C1D A:HEM502 3.1 13.1 1.0 C4D A:HEM502 3.1 12.6 1.0 C1B A:HEM502 3.1 13.7 1.0 C4A A:HEM502 3.1 15.8 1.0 C1A A:HEM502 3.1 15.2 1.0 CB A:CYS358 3.2 17.0 1.0 CHC A:HEM502 3.4 13.0 1.0 CHD A:HEM502 3.4 13.8 1.0 CHA A:HEM502 3.4 10.8 1.0 CHB A:HEM502 3.4 14.7 1.0 CA A:CYS358 4.0 11.7 1.0 C2C A:HEM502 4.2 15.5 1.0 OE2 A:GLU252 4.2 20.2 1.0 C3C A:HEM502 4.2 11.1 1.0 C3B A:HEM502 4.3 10.8 1.0 C2D A:HEM502 4.3 12.6 1.0 C3D A:HEM502 4.3 14.7 1.0 C3A A:HEM502 4.3 13.7 1.0 C2B A:HEM502 4.3 13.4 1.0 C2A A:HEM502 4.3 13.6 1.0 C A:CYS358 4.8 14.8 1.0 C08 A:IRJ501 4.8 16.8 0.9 CB A:ALA248 4.8 12.9 1.0 N A:GLY360 4.9 13.2 1.0

M.N.Podgorski, J.H.Z.Lee, J.S.Harbort, G.T.H.Nguyen, D.Z.Doherty, W.A.Donald, J.R.Harmer, J.B.Bruning, S.G.Bell. Characterisation of the Heme Aqua-Ligand Coordination Environment in An Engineered Peroxygenase Cytochrome P450 Variant. J.Inorg.Biochem. V. 249 12391 2023.
ISSN: ISSN 0162-0134
PubMed: 37837941
DOI: 10.1016/J.JINORGBIO.2023.112391