Iron in PDB 6pqd: The Crystal Structure of 3-Methylthiobenzoate-Bound CYP199A4

The structure of The Crystal Structure of 3-Methylthiobenzoate-Bound CYP199A4, PDB code: 6pqd was solved by M.N.Podgorski, J.B.Bruning, S.G.Bell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.25 / 1.89
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	44.290, 51.270, 78.740, 90.00, 92.55, 90.00
R / Rfree (%)	15.4 / 20

The structure of The Crystal Structure of 3-Methylthiobenzoate-Bound CYP199A4 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Iron atom in the The Crystal Structure of 3-Methylthiobenzoate-Bound CYP199A4 (pdb code 6pqd). 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 3-Methylthiobenzoate-Bound CYP199A4, PDB code: 6pqd:

Iron binding site 1 out of 1 in the The Crystal Structure of 3-Methylthiobenzoate-Bound CYP199A4


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 3-Methylthiobenzoate-Bound CYP199A4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:10.4 occ:1.00 FE A:HEM501 0.0 10.4 1.0 ND A:HEM501 2.0 10.0 1.0 NA A:HEM501 2.0 10.2 1.0 NB A:HEM501 2.1 10.0 1.0 NC A:HEM501 2.1 11.9 1.0 SG A:CYS358 2.3 13.5 1.0 O A:HOH769 2.3 11.4 0.8 C4A A:HEM501 3.0 11.4 1.0 C4D A:HEM501 3.0 8.2 1.0 C1D A:HEM501 3.0 10.3 1.0 C1B A:HEM501 3.1 10.9 1.0 C4B A:HEM501 3.1 12.5 1.0 C4C A:HEM501 3.1 9.1 1.0 C1A A:HEM501 3.1 8.1 1.0 C1C A:HEM501 3.1 9.8 1.0 CB A:CYS358 3.3 10.7 1.0 CHB A:HEM501 3.4 9.3 1.0 CHD A:HEM501 3.4 10.1 1.0 CHA A:HEM501 3.4 7.4 1.0 CHC A:HEM501 3.4 9.7 1.0 CA A:CYS358 4.0 7.5 1.0 C2D A:HEM501 4.3 7.3 1.0 C3D A:HEM501 4.3 9.9 1.0 C3A A:HEM501 4.3 8.3 1.0 C2B A:HEM501 4.3 8.8 1.0 C3B A:HEM501 4.3 9.8 1.0 C2A A:HEM501 4.3 8.9 1.0 C3C A:HEM501 4.3 10.3 1.0 C2C A:HEM501 4.3 11.9 1.0 S02 A:OVP502 4.3 10.8 0.9 C01 A:OVP502 4.4 10.6 0.9 O A:ALA248 4.6 15.5 1.0 C A:CYS358 4.7 10.7 1.0 N A:GLY360 4.8 9.0 1.0 N A:VAL359 5.0 11.6 1.0

M.N.Podgorski, T.Coleman, R.R.Chao, J.J.De Voss, J.B.Bruning, S.G.Bell. Investigation of the Requirements For Efficient and Selective Cytochrome P450 Monooxygenase Catalysis Across Different Reactions. J.Inorg.Biochem. V. 203 10913 2019.
ISSN: ISSN 0162-0134
PubMed: 31759265
DOI: 10.1016/J.JINORGBIO.2019.110913