Iron in PDB 8d1c: Crystal Structure of T252E-CYP199A4 in Complex with 4- (Trifluoromethoxy)Benzoic Acid

The structure of Crystal Structure of T252E-CYP199A4 in Complex with 4- (Trifluoromethoxy)Benzoic Acid, PDB code: 8d1c was solved by J.H.Z.Lee, J.B.Bruning, S.G.Bell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.23 / 1.95
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	41.082, 51.495, 79.624, 90, 92.25, 90
R / Rfree (%)	18.8 / 23.5

The structure of Crystal Structure of T252E-CYP199A4 in Complex with 4- (Trifluoromethoxy)Benzoic Acid also contains other interesting chemical elements:

Fluorine	(F)	3 atoms
Chlorine	(Cl)	1 atom

The binding sites of Iron atom in the Crystal Structure of T252E-CYP199A4 in Complex with 4- (Trifluoromethoxy)Benzoic Acid (pdb code 8d1c). 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 T252E-CYP199A4 in Complex with 4- (Trifluoromethoxy)Benzoic Acid, PDB code: 8d1c:

Iron binding site 1 out of 1 in the Crystal Structure of T252E-CYP199A4 in Complex with 4- (Trifluoromethoxy)Benzoic 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 T252E-CYP199A4 in Complex with 4- (Trifluoromethoxy)Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:23.2 occ:1.00 FE A:HEM501 0.0 23.2 1.0 O A:HOH613 1.9 24.4 1.0 NC A:HEM501 2.0 23.4 1.0 ND A:HEM501 2.0 23.7 1.0 NB A:HEM501 2.0 22.8 1.0 NA A:HEM501 2.1 23.4 1.0 SG A:CYS358 2.2 22.1 1.0 C4C A:HEM501 3.0 24.1 1.0 C1C A:HEM501 3.0 23.9 1.0 C1D A:HEM501 3.0 23.2 1.0 C4B A:HEM501 3.0 24.3 1.0 C4D A:HEM501 3.0 23.4 1.0 C1A A:HEM501 3.1 23.9 1.0 C1B A:HEM501 3.1 23.9 1.0 C4A A:HEM501 3.1 23.8 1.0 CB A:CYS358 3.2 24.0 1.0 CHD A:HEM501 3.4 23.7 1.0 CHC A:HEM501 3.4 22.8 1.0 CHA A:HEM501 3.4 23.1 1.0 CHB A:HEM501 3.5 23.4 1.0 CA A:CYS358 3.9 22.7 1.0 C3C A:HEM501 4.2 23.4 1.0 C2C A:HEM501 4.2 23.5 1.0 C2D A:HEM501 4.3 23.3 1.0 C3D A:HEM501 4.3 23.1 1.0 C3B A:HEM501 4.3 23.8 1.0 C2B A:HEM501 4.3 23.9 1.0 C3A A:HEM501 4.3 23.3 1.0 C2A A:HEM501 4.3 24.7 1.0 H021 A:M4F502 4.4 27.8 1.0 OE2 A:GLU252 4.4 24.3 1.0 C A:CYS358 4.7 23.3 1.0 N A:GLY360 4.7 22.1 1.0 CB A:ALA248 4.8 24.6 1.0 O10 A:M4F502 4.9 23.2 1.0 N A:VAL359 5.0 22.4 1.0

J.H.Z.Lee, M.N.Podgorski, M.Moir, A.R.Gee, S.G.Bell. Selective Oxidations Using A Cytochrome P450 Enzyme Variant Driven with Surrogate Oxygen Donors and Light. Chemistry V. 28 01366 2022.
ISSN: ISSN 0947-6539
PubMed: 35712785
DOI: 10.1002/CHEM.202201366