Iron in PDB 4wx0: Unda Complexed with Beta-Hydroxydodecanoic Acid

The structure of Unda Complexed with Beta-Hydroxydodecanoic Acid, PDB code: 4wx0 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)	65.75 / 1.70
Space group	P 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	67.410, 73.990, 142.510, 90.00, 90.00, 90.00
R / Rfree (%)	13.7 / 18.5

The binding sites of Iron atom in the Unda Complexed with Beta-Hydroxydodecanoic Acid (pdb code 4wx0). 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 Complexed with Beta-Hydroxydodecanoic Acid, PDB code: 4wx0:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Unda Complexed with Beta-Hydroxydodecanoic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Unda Complexed with Beta-Hydroxydodecanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe301 b:21.5 occ:1.00 O1 A:HXD302 1.9 21.7 1.0 O1 A:PER303 2.2 22.3 1.0 OE1 A:GLU101 2.2 24.4 1.0 ND1 A:HIS104 2.3 20.5 1.0 O8 A:HXD302 2.3 21.1 1.0 NE2 A:HIS194 2.3 17.5 1.0 O2 A:PER303 2.4 41.9 1.0 C1 A:HXD302 2.9 24.6 1.0 CE1 A:HIS104 3.1 20.4 1.0 CD A:GLU101 3.1 28.5 1.0 CE1 A:HIS194 3.1 19.5 1.0 C2 A:HXD302 3.3 21.6 1.0 C3 A:HXD302 3.3 20.2 1.0 OE2 A:GLU101 3.3 28.8 1.0 CD2 A:HIS194 3.3 18.1 1.0 CG A:HIS104 3.4 17.6 1.0 CB A:HIS104 3.7 17.8 1.0 O A:HXD302 4.0 26.8 1.0 C4 A:HXD302 4.1 19.7 1.0 OE1 A:GLU159 4.3 31.3 1.0 NE2 A:HIS104 4.3 21.3 1.0 ND1 A:HIS194 4.3 18.4 1.0 OE2 A:GLU159 4.4 34.1 1.0 CD2 A:HIS104 4.4 19.3 1.0 CG A:HIS194 4.4 18.8 1.0 CG A:GLU101 4.5 23.3 1.0 O A:HOH697 4.6 43.9 1.0 O A:HOH547 4.7 41.1 1.0 CD A:GLU159 4.8 28.3 1.0 NE1 A:TRP190 4.8 14.4 1.0

Iron binding site 2 out of 2 in the Unda Complexed with Beta-Hydroxydodecanoic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Unda Complexed with Beta-Hydroxydodecanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe301 b:31.4 occ:1.00 O1 B:HXD302 1.9 31.0 1.0 O1 B:PER303 2.0 31.9 1.0 ND1 B:HIS104 2.2 28.9 1.0 OE1 B:GLU101 2.2 31.2 1.0 O8 B:HXD302 2.2 31.6 1.0 NE2 B:HIS194 2.3 25.6 1.0 O2 B:PER303 2.7 47.5 1.0 C1 B:HXD302 2.8 28.5 1.0 CE1 B:HIS104 3.1 27.0 1.0 CE1 B:HIS194 3.1 26.4 1.0 CD B:GLU101 3.1 30.2 1.0 C2 B:HXD302 3.2 31.8 1.0 C3 B:HXD302 3.2 31.3 1.0 CG B:HIS104 3.3 27.4 1.0 OE2 B:GLU101 3.3 36.1 1.0 CD2 B:HIS194 3.4 28.8 1.0 CB B:HIS104 3.7 25.2 1.0 O B:HXD302 3.9 35.9 1.0 C4 B:HXD302 4.1 27.3 1.0 NE2 B:HIS104 4.2 30.1 1.0 OE1 B:GLU159 4.2 44.1 1.0 ND1 B:HIS194 4.3 30.7 1.0 OE2 B:GLU159 4.4 49.2 1.0 CD2 B:HIS104 4.4 29.9 1.0 CG B:HIS194 4.4 27.3 1.0 CG B:GLU101 4.6 33.7 1.0 O B:HOH465 4.7 45.2 1.0 CD B:GLU159 4.8 40.5 1.0 NE1 B:TRP190 4.8 21.7 1.0 CB B:GLU101 5.0 33.3 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