Iron in PDB 9dzr: The Crystal Structure of F182AQE CYP199A4 Bound to 4-Methylthiobenzoic Acid

The structure of The Crystal Structure of F182AQE CYP199A4 Bound to 4-Methylthiobenzoic Acid, PDB code: 9dzr 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)	43.72 / 1.73
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	43.824, 51.421, 157.491, 90, 93.93, 90
R / Rfree (%)	21.2 / 23.4

The binding sites of Iron atom in the The Crystal Structure of F182AQE CYP199A4 Bound to 4-Methylthiobenzoic Acid (pdb code 9dzr). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the The Crystal Structure of F182AQE CYP199A4 Bound to 4-Methylthiobenzoic Acid, PDB code: 9dzr:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the The Crystal Structure of F182AQE CYP199A4 Bound to 4-Methylthiobenzoic 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 F182AQE CYP199A4 Bound to 4-Methylthiobenzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:17.5 occ:1.00 FE A:HEM502 0.0 17.5 1.0 NC A:HEM502 2.0 19.0 1.0 NA A:HEM502 2.0 18.3 1.0 NB A:HEM502 2.0 15.6 1.0 ND A:HEM502 2.0 15.8 1.0 SG A:CYS358 2.3 20.9 1.0 O A:HOH612 2.5 17.6 1.0 C1C A:HEM502 3.0 20.0 1.0 C4B A:HEM502 3.0 17.3 1.0 C1A A:HEM502 3.0 19.6 1.0 C4A A:HEM502 3.0 17.4 1.0 C4C A:HEM502 3.0 18.1 1.0 C4D A:HEM502 3.1 16.4 1.0 C1D A:HEM502 3.1 17.3 1.0 C1B A:HEM502 3.1 17.5 1.0 CB A:CYS358 3.3 18.9 1.0 CHC A:HEM502 3.4 15.9 1.0 CHA A:HEM502 3.4 15.2 1.0 CHB A:HEM502 3.4 19.9 1.0 CHD A:HEM502 3.4 17.2 1.0 CA A:CYS358 4.1 18.7 1.0 C2C A:HEM502 4.2 20.2 1.0 C3C A:HEM502 4.3 18.6 1.0 C3A A:HEM502 4.3 17.2 1.0 C2A A:HEM502 4.3 19.2 1.0 C3B A:HEM502 4.3 13.9 1.0 C3D A:HEM502 4.3 14.9 1.0 C2D A:HEM502 4.3 16.8 1.0 C2B A:HEM502 4.3 18.6 1.0 OE2 A:GLU252 4.5 23.4 1.0 C A:CYS358 4.8 20.7 1.0 N A:GLY360 4.9 19.8 1.0 CB A:ALA248 4.9 20.3 1.0 S02 A:4MI501 4.9 19.3 1.0

Iron binding site 2 out of 2 in the The Crystal Structure of F182AQE CYP199A4 Bound to 4-Methylthiobenzoic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of The Crystal Structure of F182AQE CYP199A4 Bound to 4-Methylthiobenzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe502 b:14.4 occ:1.00 FE B:HEM502 0.0 14.4 1.0 NC B:HEM502 2.0 16.0 1.0 ND B:HEM502 2.0 14.2 1.0 NB B:HEM502 2.0 12.5 1.0 NA B:HEM502 2.1 15.5 1.0 SG B:CYS358 2.2 15.3 1.0 O B:HOH629 2.4 17.8 0.9 C1C B:HEM502 3.0 14.5 1.0 C4B B:HEM502 3.0 14.6 1.0 C4C B:HEM502 3.0 14.9 1.0 C4D B:HEM502 3.1 14.4 1.0 C1D B:HEM502 3.1 15.7 1.0 C1A B:HEM502 3.1 14.6 1.0 C1B B:HEM502 3.1 12.9 1.0 C4A B:HEM502 3.1 14.9 1.0 CB B:CYS358 3.2 15.2 1.0 CHC B:HEM502 3.4 13.4 1.0 CHD B:HEM502 3.4 14.7 1.0 CHA B:HEM502 3.4 12.3 1.0 CHB B:HEM502 3.4 13.7 1.0 CA B:CYS358 4.0 15.6 1.0 C2C B:HEM502 4.2 13.8 1.0 C3C B:HEM502 4.2 13.4 1.0 C3B B:HEM502 4.3 15.2 1.0 C3D B:HEM502 4.3 15.2 1.0 C2D B:HEM502 4.3 12.6 1.0 C3A B:HEM502 4.3 11.3 1.0 C2B B:HEM502 4.3 16.3 1.0 C2A B:HEM502 4.3 13.8 1.0 OE2 B:GLU252 4.6 22.1 1.0 C B:CYS358 4.8 12.7 1.0 N B:GLY360 4.9 14.4 1.0 CB B:ALA248 4.9 17.7 1.0 CA B:GLY249 4.9 17.3 1.0 N B:VAL359 5.0 16.8 1.0

M.N.Podgorski, S.G.Bell. Comparing and Combining Alternative Strategies For Enhancing Cytochrome P450 Peroxygenase Activity Acs Catalysis V. 15 5191 2025.
ISSN: ESSN 2155-5435
DOI: 10.1021/ACSCATAL.4C07486