Iron in PDB 8g35: Crystal Structure of F182L-CYP199A4 in Complex with (S)-4-(2-Hydroxy- 3-Oxobutan-2-Yl)Benzoic Acid

The structure of Crystal Structure of F182L-CYP199A4 in Complex with (S)-4-(2-Hydroxy- 3-Oxobutan-2-Yl)Benzoic Acid, PDB code: 8g35 was solved by J.H.Z.Lee, S.G.Bell, J.B.Bruning, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.99 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	44.294, 51.345, 78.686, 90, 92.62, 90
R / Rfree (%)	16.3 / 22

The structure of Crystal Structure of F182L-CYP199A4 in Complex with (S)-4-(2-Hydroxy- 3-Oxobutan-2-Yl)Benzoic Acid also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Iron atom in the Crystal Structure of F182L-CYP199A4 in Complex with (S)-4-(2-Hydroxy- 3-Oxobutan-2-Yl)Benzoic Acid (pdb code 8g35). 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 F182L-CYP199A4 in Complex with (S)-4-(2-Hydroxy- 3-Oxobutan-2-Yl)Benzoic Acid, PDB code: 8g35:

Iron binding site 1 out of 1 in the Crystal Structure of F182L-CYP199A4 in Complex with (S)-4-(2-Hydroxy- 3-Oxobutan-2-Yl)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 F182L-CYP199A4 in Complex with (S)-4-(2-Hydroxy- 3-Oxobutan-2-Yl)Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:23.5 occ:1.00 FE A:HEM501 0.0 23.5 1.0 O A:HOH602 2.0 22.8 0.6 NA A:HEM501 2.0 21.6 1.0 ND A:HEM501 2.0 20.1 1.0 NB A:HEM501 2.1 21.3 1.0 NC A:HEM501 2.1 22.1 1.0 SG A:CYS358 2.3 24.9 1.0 C1A A:HEM501 3.0 25.3 1.0 C4A A:HEM501 3.0 26.1 1.0 C4D A:HEM501 3.0 19.1 1.0 C1D A:HEM501 3.1 25.1 1.0 C4B A:HEM501 3.1 23.5 1.0 C1C A:HEM501 3.1 21.8 1.0 C4C A:HEM501 3.1 23.0 1.0 C1B A:HEM501 3.1 20.1 1.0 CB A:CYS358 3.2 25.4 1.0 CHA A:HEM501 3.4 20.1 1.0 CHD A:HEM501 3.4 23.4 1.0 CHC A:HEM501 3.4 21.6 1.0 CHB A:HEM501 3.4 18.1 1.0 O09 A:YJE502 3.5 29.9 1.0 CA A:CYS358 3.9 22.5 1.0 O A:HOH617 4.2 24.3 0.7 C2A A:HEM501 4.2 21.2 1.0 C3A A:HEM501 4.2 23.1 1.0 C3D A:HEM501 4.3 22.9 1.0 C2C A:HEM501 4.3 22.5 1.0 C2D A:HEM501 4.3 24.8 1.0 C3C A:HEM501 4.3 24.0 1.0 C3B A:HEM501 4.3 20.0 1.0 C2B A:HEM501 4.3 20.0 1.0 C A:CYS358 4.7 25.9 1.0 O A:ALA248 4.7 29.4 1.0 CB A:ALA248 4.8 27.7 1.0 N A:GLY360 4.8 20.6 1.0 N A:VAL359 4.9 24.7 1.0 O12 A:YJE502 4.9 31.4 1.0 C08 A:YJE502 4.9 23.3 1.0

J.C.Miller, J.H.Z.Lee, M.A.Mclean, R.R.Chao, I.S.J.Stone, T.L.Pukala, J.B.Bruning, J.J.De Voss, M.A.Schuler, S.G.Sligar, S.G.Bell. Engineering C-C Bond Cleavage Activity Into A P450 Monooxygenase Enzyme. J.Am.Chem.Soc. V. 145 9207 2023.
ISSN: ESSN 1520-5126
PubMed: 37042073
DOI: 10.1021/JACS.3C01456