Iron in PDB 6u3k: The Crystal Structure of 4-(Pyridin-2-Yl)Benzoate-Bound CYP199A4

The structure of The Crystal Structure of 4-(Pyridin-2-Yl)Benzoate-Bound CYP199A4, PDB code: 6u3k 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)	44.23 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	44.270, 51.240, 79.160, 90.00, 92.35, 90.00
R / Rfree (%)	19.7 / 24

The structure of The Crystal Structure of 4-(Pyridin-2-Yl)Benzoate-Bound CYP199A4 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Iron atom in the The Crystal Structure of 4-(Pyridin-2-Yl)Benzoate-Bound CYP199A4 (pdb code 6u3k). 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 4-(Pyridin-2-Yl)Benzoate-Bound CYP199A4, PDB code: 6u3k:

Iron binding site 1 out of 1 in the The Crystal Structure of 4-(Pyridin-2-Yl)Benzoate-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 4-(Pyridin-2-Yl)Benzoate-Bound CYP199A4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:13.3 occ:1.00 FE A:HEM501 0.0 13.3 1.0 NA A:HEM501 2.0 11.0 1.0 ND A:HEM501 2.0 11.7 1.0 NC A:HEM501 2.1 16.7 1.0 NB A:HEM501 2.1 12.0 1.0 O A:HOH663 2.2 17.2 0.8 SG A:CYS358 2.3 18.0 1.0 C4A A:HEM501 3.0 16.3 1.0 C4C A:HEM501 3.0 15.0 1.0 C1D A:HEM501 3.0 16.1 1.0 C1A A:HEM501 3.0 15.2 1.0 C4D A:HEM501 3.1 12.4 1.0 C1C A:HEM501 3.1 13.0 1.0 C1B A:HEM501 3.1 13.9 1.0 C4B A:HEM501 3.1 15.0 1.0 CB A:CYS358 3.3 14.2 1.0 CHD A:HEM501 3.4 17.8 1.0 CHB A:HEM501 3.4 14.1 1.0 CHA A:HEM501 3.4 11.4 1.0 CHC A:HEM501 3.5 12.9 1.0 CA A:CYS358 4.0 13.8 1.0 N04 A:PQS503 4.2 13.2 1.0 C3A A:HEM501 4.3 11.1 1.0 C2A A:HEM501 4.3 11.8 1.0 C3C A:HEM501 4.3 16.0 1.0 C2D A:HEM501 4.3 17.1 1.0 C2C A:HEM501 4.3 14.8 1.0 C3D A:HEM501 4.3 13.7 1.0 O A:ALA248 4.3 20.2 1.0 C2B A:HEM501 4.3 13.2 1.0 C3B A:HEM501 4.3 12.7 1.0 C05 A:PQS503 4.4 12.7 1.0 C A:CYS358 4.7 16.0 1.0 CB A:ALA248 4.8 17.0 1.0 N A:GLY360 4.9 13.2 1.0 N A:VAL359 5.0 14.2 1.0

M.N.Podgorski, J.S.Harbort, T.Coleman, J.E.Stok, J.A.Yorke, L.L.Wong, J.B.Bruning, P.V.Bernhardt, J.J.De Voss, J.R.Harmer, S.G.Bell. Biophysical Techniques to Distinguish Ligand Binding Modes in Cytochrome P450 Monooxygenases Biochemistry 2020.
ISSN: ISSN 0006-2960