Iron in PDB 4wwj: Unda, An Oxygen-Activating, Non-Heme Iron Dependent Desaturase/Decarboxylase

The structure of Unda, An Oxygen-Activating, Non-Heme Iron Dependent Desaturase/Decarboxylase, PDB code: 4wwj was solved by X.Li, J.D.H.Cate, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	118.69 / 1.90
Space group	C 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	141.380, 218.440, 67.310, 90.00, 90.00, 90.00
R / Rfree (%)	14.5 / 19.6

The binding sites of Iron atom in the Unda, An Oxygen-Activating, Non-Heme Iron Dependent Desaturase/Decarboxylase (pdb code 4wwj). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Unda, An Oxygen-Activating, Non-Heme Iron Dependent Desaturase/Decarboxylase, PDB code: 4wwj:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Unda, An Oxygen-Activating, Non-Heme Iron Dependent Desaturase/Decarboxylase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Unda, An Oxygen-Activating, Non-Heme Iron Dependent Desaturase/Decarboxylase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe301 b:23.5 occ:1.00 O1 A:GOL302 2.1 21.9 1.0 O A:HOH667 2.1 24.3 1.0 OE2 A:GLU101 2.2 25.8 1.0 ND1 A:HIS104 2.2 24.4 1.0 NE2 A:HIS194 2.3 24.1 1.0 O2 A:GOL302 2.3 25.0 1.0 C2 A:GOL302 3.0 29.0 1.0 C1 A:GOL302 3.0 27.4 1.0 CD A:GLU101 3.0 23.8 1.0 CE1 A:HIS104 3.1 22.6 1.0 CE1 A:HIS194 3.2 23.6 1.0 CD2 A:HIS194 3.2 18.4 1.0 OE1 A:GLU101 3.3 29.6 1.0 CG A:HIS104 3.3 20.3 1.0 CB A:HIS104 3.8 15.6 1.0 O3 A:SO4308 4.0 53.3 0.6 OE1 A:GLU159 4.1 49.7 1.0 NE2 A:HIS104 4.2 26.0 1.0 ND1 A:HIS194 4.3 20.8 1.0 OE2 A:GLU159 4.4 42.3 1.0 CG A:HIS194 4.4 19.8 1.0 CG A:GLU101 4.4 26.5 1.0 CD2 A:HIS104 4.4 21.6 1.0 C3 A:GOL302 4.4 30.2 1.0 O A:HOH562 4.5 41.8 1.0 CD A:GLU159 4.7 41.0 1.0 O3 A:GOL302 4.8 40.9 1.0 NE1 A:TRP190 4.9 17.9 1.0 S A:SO4308 5.0 76.1 0.6

Iron binding site 2 out of 2 in the Unda, An Oxygen-Activating, Non-Heme Iron Dependent Desaturase/Decarboxylase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Unda, An Oxygen-Activating, Non-Heme Iron Dependent Desaturase/Decarboxylase within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe301 b:29.6 occ:1.00 O B:HOH491 1.9 28.9 1.0 O1 B:GOL302 2.1 32.9 1.0 NE2 B:HIS194 2.2 28.2 1.0 OE2 B:GLU101 2.2 26.6 1.0 ND1 B:HIS104 2.2 29.1 1.0 O2 B:GOL302 2.2 22.9 1.0 CE1 B:HIS104 2.9 26.0 1.0 C1 B:GOL302 2.9 33.1 1.0 C2 B:GOL302 3.0 39.5 1.0 CE1 B:HIS194 3.1 25.0 1.0 CD B:GLU101 3.1 26.8 1.0 CD2 B:HIS194 3.2 20.4 1.0 OE1 B:GLU101 3.4 27.9 1.0 CG B:HIS104 3.4 27.9 1.0 O1 B:SO4309 3.7 0.7 0.8 CB B:HIS104 3.9 24.3 1.0 OE2 B:GLU159 3.9 66.7 1.0 O2 B:SO4309 4.0 95.2 0.8 NE2 B:HIS104 4.1 26.8 1.0 ND1 B:HIS194 4.2 27.3 1.0 CG B:HIS194 4.3 24.6 1.0 CD2 B:HIS104 4.4 23.1 1.0 C3 B:GOL302 4.4 44.5 1.0 CG B:GLU101 4.4 28.6 1.0 S B:SO4309 4.5 0.6 0.8 O B:HOH607 4.6 49.4 1.0 O3 B:GOL302 4.8 39.8 1.0 CD B:GLU159 4.8 54.1 1.0 NE1 B:TRP190 5.0 26.1 1.0

Z.Rui, X.Li, X.Zhu, J.Liu, B.Domigan, I.Barr, J.H.Cate, W.Zhang. Microbial Biosynthesis of Medium-Chain 1-Alkenes By A Nonheme Iron Oxidase. Proc.Natl.Acad.Sci.Usa 2014.
ISSN: ESSN 1091-6490
PubMed: 25489112
DOI: 10.1073/PNAS.1419701112