Iron in PDB 7tp5: The Crystal Structure of T252E CYP199A4 Bound to 4-Ethylthiobenzoic Acid

The structure of The Crystal Structure of T252E CYP199A4 Bound to 4-Ethylthiobenzoic Acid, PDB code: 7tp5 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)	40.70 / 1.66
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	40.73, 51.5, 79.28, 90, 92.3, 90
R / Rfree (%)	16.7 / 20.4

The structure of The Crystal Structure of T252E CYP199A4 Bound to 4-Ethylthiobenzoic Acid also contains other interesting chemical elements:

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

The binding sites of Iron atom in the The Crystal Structure of T252E CYP199A4 Bound to 4-Ethylthiobenzoic Acid (pdb code 7tp5). 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 T252E CYP199A4 Bound to 4-Ethylthiobenzoic Acid, PDB code: 7tp5:

Iron binding site 1 out of 1 in the The Crystal Structure of T252E CYP199A4 Bound to 4-Ethylthiobenzoic 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 T252E CYP199A4 Bound to 4-Ethylthiobenzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:9.6 occ:1.00 FE A:HEM501 0.0 9.6 1.0 NC A:HEM501 2.0 10.8 1.0 NB A:HEM501 2.0 7.6 1.0 NA A:HEM501 2.0 13.1 1.0 ND A:HEM501 2.1 8.7 1.0 O A:HOH658 2.1 9.1 1.0 SG A:CYS358 2.3 9.9 1.0 C1C A:HEM501 3.0 7.0 1.0 C4C A:HEM501 3.0 9.0 1.0 C4A A:HEM501 3.0 7.2 1.0 C4B A:HEM501 3.1 6.8 1.0 C1D A:HEM501 3.1 10.7 1.0 C1B A:HEM501 3.1 9.3 1.0 C4D A:HEM501 3.1 8.8 1.0 C1A A:HEM501 3.1 9.4 1.0 CB A:CYS358 3.3 12.9 1.0 CHC A:HEM501 3.4 9.0 1.0 CHD A:HEM501 3.4 8.6 1.0 CHB A:HEM501 3.4 10.0 1.0 CHA A:HEM501 3.4 9.8 1.0 CA A:CYS358 4.0 9.9 1.0 C2C A:HEM501 4.3 8.4 1.0 C3C A:HEM501 4.3 10.6 1.0 C3A A:HEM501 4.3 7.4 1.0 C3B A:HEM501 4.3 9.2 1.0 C2D A:HEM501 4.3 11.4 1.0 C3D A:HEM501 4.3 11.2 1.0 C2A A:HEM501 4.3 10.3 1.0 C2B A:HEM501 4.3 7.7 1.0 OE2 A:GLU252 4.3 13.7 1.0 C A:CYS358 4.8 11.0 1.0 CB A:ALA248 4.8 8.8 1.0 N A:GLY360 4.9 10.8 1.0 S03 A:81M502 4.9 11.8 1.0

M.N.Podgorski, T.Coleman, L.R.Churchman, J.B.Bruning, J.J.De Voss, S.G.Bell. Investigating the Active Oxidants Involved in Cytochrome P450 Catalyzed Sulfoxidation Reactions. Chemistry V. 28 02428 2022.
ISSN: ISSN 0947-6539
PubMed: 36169207
DOI: 10.1002/CHEM.202202428