Iron in PDB 4chl: Human Ethylmalonic Encephalopathy Protein 1 (HETHE1)

All present enzymatic activity of Human Ethylmalonic Encephalopathy Protein 1 (HETHE1):
1.13.11.18;

The structure of Human Ethylmalonic Encephalopathy Protein 1 (HETHE1), PDB code: 4chl was solved by I.Pettinati, J.Brem, M.A.Mcdonough, C.J.Schofield, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	63.631 / 2.61
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	73.940, 124.930, 63.090, 90.00, 90.00, 90.00
R / Rfree (%)	17.85 / 22.32

The binding sites of Iron atom in the Human Ethylmalonic Encephalopathy Protein 1 (HETHE1) (pdb code 4chl). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Human Ethylmalonic Encephalopathy Protein 1 (HETHE1), PDB code: 4chl:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Human Ethylmalonic Encephalopathy Protein 1 (HETHE1)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Human Ethylmalonic Encephalopathy Protein 1 (HETHE1) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:41.2 occ:1.00 OD2 A:ASP154 2.0 42.1 1.0 O A:HOH2024 2.1 38.3 1.0 O A:HOH2025 2.1 43.3 1.0 O A:HOH2028 2.2 37.8 1.0 NE2 A:HIS79 2.3 35.5 1.0 NE2 A:HIS135 2.3 43.4 1.0 CG A:ASP154 3.1 40.0 1.0 CE1 A:HIS135 3.2 43.4 1.0 CD2 A:HIS79 3.3 34.7 1.0 CE1 A:HIS79 3.3 34.0 1.0 CD2 A:HIS135 3.3 41.2 1.0 CB A:ASP154 3.7 38.1 1.0 OD1 A:ASP154 4.2 39.6 1.0 ND1 A:HIS135 4.3 42.3 1.0 OD1 A:ASP83 4.3 41.6 1.0 CG A:HIS135 4.3 40.4 1.0 ND1 A:HIS79 4.4 34.4 1.0 CG A:HIS79 4.4 34.2 1.0 OE1 A:GLN167 4.5 67.5 1.0 ND1 A:HIS81 4.5 36.2 1.0 CE1 A:HIS195 4.5 36.2 1.0 N A:ALA82 4.7 40.0 1.0 CA A:HIS81 4.7 40.6 1.0 O A:CYS80 4.9 42.0 1.0

Iron binding site 2 out of 2 in the Human Ethylmalonic Encephalopathy Protein 1 (HETHE1)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Human Ethylmalonic Encephalopathy Protein 1 (HETHE1) within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:38.4 occ:1.00 OD2 B:ASP154 2.0 42.0 1.0 O B:HOH2024 2.1 43.1 1.0 O B:HOH2023 2.1 27.7 1.0 O B:HOH2028 2.1 27.6 1.0 NE2 B:HIS135 2.2 36.9 1.0 NE2 B:HIS79 2.3 34.7 1.0 CD2 B:HIS135 3.0 37.2 1.0 CG B:ASP154 3.2 40.6 1.0 CD2 B:HIS79 3.2 36.3 1.0 CE1 B:HIS79 3.3 34.2 1.0 CE1 B:HIS135 3.3 37.9 1.0 CB B:ASP154 3.7 37.2 1.0 OD1 B:ASP83 4.2 45.0 1.0 CG B:HIS135 4.2 38.0 1.0 OD1 B:ASP154 4.2 41.9 1.0 ND1 B:HIS135 4.3 38.8 1.0 ND1 B:HIS79 4.4 36.0 1.0 CG B:HIS79 4.4 37.5 1.0 CE1 B:HIS195 4.5 38.5 1.0 ND1 B:HIS81 4.5 39.4 1.0 O B:HOH2010 4.5 33.2 1.0 CA B:HIS81 4.6 39.5 1.0 OE1 B:GLN167 4.6 72.5 1.0 N B:ALA82 4.7 40.8 1.0 O B:CYS80 4.9 44.7 1.0 ND1 B:HIS195 4.9 36.8 1.0

I.Pettinati, J.Brem, M.A.Mcdonough, C.J.Schofield. Structure of the Human ETHE1 Persulfide Dioxygenase To Be Published.