Iron in PDB 9dx9: The Crystal Structure of F182AQE CYP199A4 Bound to 4-T-Butylbenzoic Acid

The structure of The Crystal Structure of F182AQE CYP199A4 Bound to 4-T-Butylbenzoic Acid, PDB code: 9dx9 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)	42.93 / 1.52
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	44.809, 51.361, 78.378, 90, 93.54, 90
R / Rfree (%)	14.3 / 16.6

The structure of The Crystal Structure of F182AQE CYP199A4 Bound to 4-T-Butylbenzoic Acid also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Chlorine	(Cl)	1 atom

The binding sites of Iron atom in the The Crystal Structure of F182AQE CYP199A4 Bound to 4-T-Butylbenzoic Acid (pdb code 9dx9). 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 F182AQE CYP199A4 Bound to 4-T-Butylbenzoic Acid, PDB code: 9dx9:

Iron binding site 1 out of 1 in the The Crystal Structure of F182AQE CYP199A4 Bound to 4-T-Butylbenzoic 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-T-Butylbenzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:10.8 occ:1.00 FE A:HEM501 0.0 10.8 1.0 ND A:HEM501 2.0 7.7 1.0 NB A:HEM501 2.0 8.5 1.0 NC A:HEM501 2.1 9.1 1.0 NA A:HEM501 2.1 9.6 1.0 SG A:CYS358 2.4 12.8 1.0 C4B A:HEM501 3.0 10.7 1.0 C1C A:HEM501 3.0 9.5 1.0 C4D A:HEM501 3.1 8.6 1.0 C4C A:HEM501 3.1 10.0 1.0 C1A A:HEM501 3.1 10.4 1.0 C1D A:HEM501 3.1 11.2 1.0 C4A A:HEM501 3.1 9.6 1.0 C1B A:HEM501 3.1 9.8 1.0 CB A:CYS358 3.4 11.1 1.0 CHC A:HEM501 3.4 8.6 1.0 CHA A:HEM501 3.4 10.5 1.0 CHD A:HEM501 3.4 10.1 1.0 CHB A:HEM501 3.5 9.7 1.0 C04 A:5R0502 3.8 16.6 0.9 CA A:CYS358 4.0 11.7 1.0 C2C A:HEM501 4.2 11.8 1.0 C3B A:HEM501 4.3 10.0 1.0 C3C A:HEM501 4.3 10.8 1.0 C2B A:HEM501 4.3 9.6 1.0 C3D A:HEM501 4.3 9.9 1.0 C2D A:HEM501 4.3 11.5 1.0 C3A A:HEM501 4.3 8.2 1.0 C2A A:HEM501 4.3 9.8 1.0 CB A:ALA248 4.7 13.6 1.0 C A:CYS358 4.8 11.6 1.0 N A:GLY360 4.9 10.5 1.0 C03 A:5R0502 4.9 14.8 0.9 C02 A:5R0502 4.9 15.8 0.9 N A:VAL359 5.0 11.2 1.0 C10 A:5R0502 5.0 12.0 0.9

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