Iron in PDB 5vws: Ligand Free Structure of Cytochrome P450 TBTJ1

The structure of Ligand Free Structure of Cytochrome P450 TBTJ1, PDB code: 5vws was solved by J.G.Gober, S.V.Ghodge, E.M.Brustad, A.A.Bowers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.22 / 2.41
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	95.316, 95.316, 126.782, 90.00, 90.00, 90.00
R / Rfree (%)	20.8 / 28.1

The binding sites of Iron atom in the Ligand Free Structure of Cytochrome P450 TBTJ1 (pdb code 5vws). 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 Ligand Free Structure of Cytochrome P450 TBTJ1, PDB code: 5vws:

Iron binding site 1 out of 1 in the Ligand Free Structure of Cytochrome P450 TBTJ1


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Ligand Free Structure of Cytochrome P450 TBTJ1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:13.1 occ:1.00 FE A:HEM401 0.0 13.1 1.0 NA A:HEM401 2.0 11.9 1.0 ND A:HEM401 2.0 7.7 1.0 NB A:HEM401 2.0 14.4 1.0 NC A:HEM401 2.1 13.4 1.0 SG A:CYS340 2.4 9.2 1.0 C1A A:HEM401 3.0 12.7 1.0 C4D A:HEM401 3.0 9.8 1.0 C4B A:HEM401 3.0 15.7 1.0 C4A A:HEM401 3.0 11.3 1.0 C1B A:HEM401 3.0 13.1 1.0 C1D A:HEM401 3.1 11.5 1.0 C1C A:HEM401 3.1 10.1 1.0 C4C A:HEM401 3.1 8.7 1.0 CB A:CYS340 3.3 14.4 1.0 CHA A:HEM401 3.4 10.9 1.0 CHC A:HEM401 3.4 12.7 1.0 CHB A:HEM401 3.4 13.3 1.0 CHD A:HEM401 3.5 8.8 1.0 O A:HOH582 3.6 15.9 1.0 CA A:CYS340 4.0 9.2 1.0 C3A A:HEM401 4.2 14.3 1.0 C2A A:HEM401 4.2 11.7 1.0 C3B A:HEM401 4.2 13.2 1.0 C3D A:HEM401 4.2 7.4 1.0 C2B A:HEM401 4.2 14.1 1.0 C2D A:HEM401 4.3 8.1 1.0 HHA A:HEM401 4.3 13.1 1.0 C2C A:HEM401 4.3 12.0 1.0 C3C A:HEM401 4.3 10.5 1.0 HHB A:HEM401 4.4 15.9 1.0 HHC A:HEM401 4.4 15.3 1.0 HHD A:HEM401 4.4 10.6 1.0 O A:ALA230 4.5 11.8 1.0 C A:CYS340 4.7 12.8 1.0 N A:GLY342 4.7 9.9 1.0 N A:LEU341 4.8 11.6 1.0 CB A:ALA230 5.0 11.0 1.0

J.G.Gober, S.V.Ghodge, J.W.Bogart, W.J.Wever, R.R.Watkins, E.M.Brustad, A.A.Bowers. P450-Mediated Non-Natural Cyclopropanation of Dehydroalanine-Containing Thiopeptides. Acs Chem. Biol. V. 12 1726 2017.
ISSN: ESSN 1554-8937
PubMed: 28535034
DOI: 10.1021/ACSCHEMBIO.7B00358