Iron in PDB 7tnd: The Crystal Structure of CYP199A4 Bound to 4-Phenoxybenzoic Acid

The structure of The Crystal Structure of CYP199A4 Bound to 4-Phenoxybenzoic Acid, PDB code: 7tnd was solved by M.Podgorski, S.G.Bell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.45 / 1.83
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	44.074, 51.279, 78.953, 90, 92.19, 90
R / Rfree (%)	20.3 / 24.5

The structure of The Crystal Structure of CYP199A4 Bound to 4-Phenoxybenzoic Acid also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Iron atom in the The Crystal Structure of CYP199A4 Bound to 4-Phenoxybenzoic Acid (pdb code 7tnd). 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 CYP199A4 Bound to 4-Phenoxybenzoic Acid, PDB code: 7tnd:

Iron binding site 1 out of 1 in the The Crystal Structure of CYP199A4 Bound to 4-Phenoxybenzoic 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 CYP199A4 Bound to 4-Phenoxybenzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:10.0 occ:1.00 FE A:HEM501 0.0 10.0 1.0 ND A:HEM501 2.0 8.2 1.0 NC A:HEM501 2.1 10.7 1.0 NA A:HEM501 2.1 7.6 1.0 NB A:HEM501 2.1 8.0 1.0 SG A:CYS358 2.2 14.8 1.0 O A:HOH761 2.4 15.1 0.7 C1D A:HEM501 3.0 8.6 1.0 C4D A:HEM501 3.0 4.8 1.0 C4C A:HEM501 3.1 10.6 1.0 C1A A:HEM501 3.1 6.9 1.0 C4A A:HEM501 3.1 9.8 1.0 C1C A:HEM501 3.1 10.9 1.0 C4B A:HEM501 3.1 9.8 1.0 C1B A:HEM501 3.1 12.7 1.0 CB A:CYS358 3.2 16.3 1.0 CHD A:HEM501 3.4 8.7 1.0 CHA A:HEM501 3.4 6.0 1.0 CHB A:HEM501 3.4 10.9 1.0 CHC A:HEM501 3.4 12.3 1.0 CA A:CYS358 4.0 8.2 1.0 H141 A:JO4502 4.0 13.1 1.0 O A:ALA248 4.2 18.8 1.0 C3D A:HEM501 4.2 8.3 1.0 C2D A:HEM501 4.3 8.4 1.0 C3C A:HEM501 4.3 11.6 1.0 C2C A:HEM501 4.3 12.9 1.0 C3A A:HEM501 4.3 8.4 1.0 C2A A:HEM501 4.3 8.2 1.0 C3B A:HEM501 4.3 10.2 1.0 C2B A:HEM501 4.3 10.2 1.0 H151 A:JO4502 4.5 6.7 1.0 O08 A:JO4502 4.6 9.2 1.0 CB A:ALA248 4.6 15.9 1.0 C A:CYS358 4.8 13.0 1.0 C14 A:JO4502 4.8 10.9 1.0 N A:GLY360 5.0 10.3 1.0

T.Coleman, J.Z.H.Lee, A.M.Kirk, D.Z.Doherty, M.N.Podgorski, D.K.Pinidiya, J.B.Bruning, J.J.De Voss, E.H.Krenske, S.G.Bell. Enabling Aromatic Hydroxylation in A Cytochrome P450 Monooxygenase Enzyme Through Protein Engineering. Chemistry V. 28 01895 2022.
ISSN: ISSN 0947-6539
PubMed: 36043399
DOI: 10.1002/CHEM.202201895