Iron in PDB 6fuu: Transcriptional Regulator Lmrr with Bound Heme

The structure of Transcriptional Regulator Lmrr with Bound Heme, PDB code: 6fuu was solved by E.R.Reddem, A.M.W.H.Thunnissen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.50 / 1.75
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	35.145, 35.145, 180.668, 90.00, 90.00, 90.00
R / Rfree (%)	21.2 / 23.7

The binding sites of Iron atom in the Transcriptional Regulator Lmrr with Bound Heme (pdb code 6fuu). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Transcriptional Regulator Lmrr with Bound Heme, PDB code: 6fuu:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Transcriptional Regulator Lmrr with Bound Heme


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Transcriptional Regulator Lmrr with Bound Heme within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:54.9 occ:0.25 FE A:HEM201 0.0 54.9 0.2 FE A:HEM201 0.9 55.0 0.2 NC A:HEM201 1.2 54.2 0.2 ND A:HEM201 1.9 54.1 0.2 NA A:HEM201 2.0 54.5 0.2 NC A:HEM201 2.1 53.9 0.2 NB A:HEM201 2.1 54.1 0.2 NB A:HEM201 2.1 54.5 0.2 ND A:HEM201 2.2 53.8 0.2 C1C A:HEM201 2.3 54.0 0.2 C4C A:HEM201 2.3 53.7 0.2 C4B A:HEM201 2.7 54.3 0.2 C1D A:HEM201 2.8 53.8 0.2 CHC A:HEM201 2.8 54.1 0.2 NA A:HEM201 2.9 54.1 0.2 C4D A:HEM201 2.9 54.1 0.2 C1D A:HEM201 2.9 53.8 0.2 CHD A:HEM201 2.9 53.9 0.2 C1A A:HEM201 3.0 54.4 0.2 C4C A:HEM201 3.0 53.8 0.2 C4A A:HEM201 3.1 54.3 0.2 C1B A:HEM201 3.1 53.9 0.2 C4B A:HEM201 3.1 53.8 0.2 C1C A:HEM201 3.1 53.9 0.2 CHA A:HEM201 3.3 54.2 0.2 C1B A:HEM201 3.4 54.5 0.2 CHD A:HEM201 3.4 53.6 0.2 C2C A:HEM201 3.4 53.7 0.2 C3C A:HEM201 3.4 53.8 0.2 CH2 A:TRP96 3.4 29.7 1.0 C4D A:HEM201 3.5 53.7 0.2 CHB A:HEM201 3.5 54.0 0.2 CHC A:HEM201 3.5 53.9 0.2 CZ2 A:TRP96 3.5 30.5 1.0 CZ3 A:TRP96 3.7 35.0 1.0 C4A A:HEM201 3.8 54.2 0.2 C1A A:HEM201 3.9 54.0 0.2 CE2 A:TRP96 3.9 33.4 1.0 CHB A:HEM201 4.1 54.3 0.2 CE3 A:TRP96 4.1 38.4 1.0 CHA A:HEM201 4.1 53.3 0.2 C3B A:HEM201 4.1 54.2 0.2 C2D A:HEM201 4.1 53.4 0.2 C3D A:HEM201 4.1 54.0 0.2 CD2 A:TRP96 4.2 37.6 1.0 C2A A:HEM201 4.2 54.4 0.2 C3A A:HEM201 4.2 54.3 0.2 C2D A:HEM201 4.2 53.6 0.2 C3C A:HEM201 4.3 53.8 0.2 C2C A:HEM201 4.3 54.1 0.2 C2B A:HEM201 4.3 53.7 0.2 C3B A:HEM201 4.4 53.7 0.2 C2B A:HEM201 4.4 54.3 0.2 C3D A:HEM201 4.5 53.2 0.2 NE1 A:TRP96 4.7 34.6 1.0 CAC A:HEM201 4.8 54.0 0.2 CMC A:HEM201 4.8 53.5 0.2

Iron binding site 2 out of 2 in the Transcriptional Regulator Lmrr with Bound Heme


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Transcriptional Regulator Lmrr with Bound Heme within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:55.0 occ:0.25 FE A:HEM201 0.0 55.0 0.2 FE A:HEM201 0.9 54.9 0.2 ND A:HEM201 1.0 54.1 0.2 ND A:HEM201 1.9 53.8 0.2 NA A:HEM201 2.0 54.1 0.2 C4D A:HEM201 2.0 54.1 0.2 NA A:HEM201 2.0 54.5 0.2 NC A:HEM201 2.1 54.2 0.2 NB A:HEM201 2.1 54.5 0.2 C1D A:HEM201 2.2 53.8 0.2 NC A:HEM201 2.5 53.9 0.2 C1A A:HEM201 2.6 54.4 0.2 CHA A:HEM201 2.6 54.2 0.2 C1D A:HEM201 2.9 53.8 0.2 C4D A:HEM201 2.9 53.7 0.2 C1A A:HEM201 3.0 54.0 0.2 NB A:HEM201 3.0 54.1 0.2 CHD A:HEM201 3.0 53.6 0.2 C4C A:HEM201 3.0 53.7 0.2 C4A A:HEM201 3.0 54.2 0.2 C4C A:HEM201 3.1 53.8 0.2 C1B A:HEM201 3.1 54.5 0.2 C4B A:HEM201 3.1 54.3 0.2 C1C A:HEM201 3.1 54.0 0.2 C3D A:HEM201 3.2 54.0 0.2 C2D A:HEM201 3.3 53.4 0.2 C4A A:HEM201 3.3 54.3 0.2 CHA A:HEM201 3.3 53.3 0.2 CHD A:HEM201 3.4 53.9 0.2 CH2 A:TRP96 3.5 29.7 1.0 CHB A:HEM201 3.5 54.3 0.2 CHC A:HEM201 3.5 54.1 0.2 C1C A:HEM201 3.7 53.9 0.2 CZ2 A:TRP96 3.7 30.5 1.0 CZ3 A:TRP96 3.9 35.0 1.0 C1B A:HEM201 3.9 53.9 0.2 C2A A:HEM201 4.0 54.4 0.2 C4B A:HEM201 4.0 53.8 0.2 CHB A:HEM201 4.1 54.0 0.2 C2D A:HEM201 4.1 53.6 0.2 C3D A:HEM201 4.1 53.2 0.2 C2A A:HEM201 4.2 53.9 0.2 C3A A:HEM201 4.2 54.1 0.2 C3C A:HEM201 4.3 53.8 0.2 C3A A:HEM201 4.3 54.3 0.2 C2C A:HEM201 4.3 53.7 0.2 C2B A:HEM201 4.3 54.3 0.2 CHC A:HEM201 4.3 53.9 0.2 C3B A:HEM201 4.4 54.2 0.2 CE2 A:TRP96 4.4 33.4 1.0 C3C A:HEM201 4.5 53.8 0.2 CE3 A:TRP96 4.5 38.4 1.0 CAD A:HEM201 4.6 53.8 0.2 CD2 A:TRP96 4.7 37.6 1.0 C2C A:HEM201 4.7 54.1 0.2 CMD A:HEM201 4.8 52.6 0.2

L.Villarino, K.E.Splan, E.Reddem, L.Alonso-Cotchico, C.Gutierrez De Souza, A.Lledos, J.D.Marechal, A.W.H.Thunnissen, G.Roelfes. An Artificial Heme Enzyme For Cyclopropanation Reactions. Angew. Chem. Int. Ed. Engl. V. 57 7785 2018.
ISSN: ESSN 1521-3773
PubMed: 29719099
DOI: 10.1002/ANIE.201802946